id	sid	tid	token	lemma	pos
bracis-28393	1	1	constructive	constructive	ADJ
bracis-28393	1	2	machine	machine	NOUN
bracis-28393	1	3	learning	learning	NOUN
bracis-28393	1	4	and	and	CCONJ
bracis-28393	1	5	 	 	SPACE
bracis-28393	1	6	hierarchical	hierarchical	ADJ
bracis-28393	1	7	multi	multi	ADJ
bracis-28393	1	8	-	-	ADJ
bracis-28393	1	9	label	label	ADJ
bracis-28393	1	10	classification	classification	NOUN
bracis-28393	1	11	for	for	ADP
bracis-28393	1	12	 	 	SPACE
bracis-28393	1	13	molecules	molecule	NOUN
bracis-28393	1	14	design	design	NOUN
bracis-28393	1	15	|	|	NOUN
bracis-28393	1	16	springer	springer	NOUN
bracis-28393	1	17	nature	nature	NOUN
bracis-28393	1	18	link	link	PROPN
bracis-28393	1	19	(	(	PUNCT
bracis-28393	1	20	formerly	formerly	ADV
bracis-28393	1	21	springerlink	springerlink	NOUN
bracis-28393	1	22	)	)	PUNCT
bracis-28393	1	23	skip	skip	VERB
bracis-28393	1	24	to	to	ADP
bracis-28393	1	25	main	main	ADJ
bracis-28393	1	26	content	content	NOUN
bracis-28393	1	27	advertisement	advertisement	NOUN
bracis-28393	1	28	log	log	NOUN
bracis-28393	1	29	in	in	ADP
bracis-28393	1	30	menu	menu	NOUN
bracis-28393	1	31	find	find	VERB
bracis-28393	1	32	a	a	DET
bracis-28393	1	33	journal	journal	NOUN
bracis-28393	1	34	publish	publish	VERB
bracis-28393	1	35	with	with	ADP
bracis-28393	1	36	us	we	PRON
bracis-28393	1	37	track	track	VERB
bracis-28393	1	38	your	your	PRON
bracis-28393	1	39	research	research	NOUN
bracis-28393	1	40	search	search	NOUN
bracis-28393	1	41	cart	cart	NOUN
bracis-28393	1	42	home	home	NOUN
bracis-28393	1	43	intelligent	intelligent	ADJ
bracis-28393	1	44	systems	system	NOUN
bracis-28393	1	45	conference	conference	NOUN
bracis-28393	1	46	paper	paper	NOUN
bracis-28393	1	47	constructive	constructive	ADJ
bracis-28393	1	48	machine	machine	NOUN
bracis-28393	1	49	learning	learning	NOUN
bracis-28393	1	50	and	and	CCONJ
bracis-28393	1	51	 	 	SPACE
bracis-28393	1	52	hierarchical	hierarchical	ADJ
bracis-28393	1	53	multi	multi	ADJ
bracis-28393	1	54	-	-	ADJ
bracis-28393	1	55	label	label	ADJ
bracis-28393	1	56	classification	classification	NOUN
bracis-28393	1	57	for	for	ADP
bracis-28393	1	58	 	 	SPACE
bracis-28393	1	59	molecules	molecule	NOUN
bracis-28393	1	60	design	design	NOUN
bracis-28393	1	61	conference	conference	NOUN
bracis-28393	1	62	paper	paper	NOUN
bracis-28393	1	63	first	first	ADV
bracis-28393	1	64	online	online	ADV
bracis-28393	1	65	:	:	PUNCT
bracis-28393	1	66	12	12	NUM
bracis-28393	1	67	october	october	NOUN
bracis-28393	1	68	2023	2023	NUM
bracis-28393	1	69	pp	pp	PROPN
bracis-28393	1	70	276–290	276–290	NUM
bracis-28393	1	71	cite	cite	VERB
bracis-28393	1	72	this	this	DET
bracis-28393	1	73	conference	conference	NOUN
bracis-28393	1	74	paper	paper	NOUN
bracis-28393	1	75	access	access	NOUN
bracis-28393	1	76	provided	provide	VERB
bracis-28393	1	77	by	by	ADP
bracis-28393	1	78	university	university	PROPN
bracis-28393	1	79	of	of	ADP
bracis-28393	1	80	notre	notre	PROPN
bracis-28393	1	81	dame	dame	PROPN
bracis-28393	1	82	hesburgh	hesburgh	PROPN
bracis-28393	1	83	library	library	PROPN
bracis-28393	1	84	download	download	PROPN
bracis-28393	1	85	book	book	NOUN
bracis-28393	1	86	pdf	pdf	PROPN
bracis-28393	1	87	download	download	NOUN
bracis-28393	1	88	book	book	NOUN
bracis-28393	1	89	epub	epub	PROPN
bracis-28393	1	90	intelligent	intelligent	ADJ
bracis-28393	1	91	systems	system	NOUN
bracis-28393	1	92	(	(	PUNCT
bracis-28393	1	93	bracis	bracis	NOUN
bracis-28393	1	94	2023	2023	NUM
bracis-28393	1	95	)	)	PUNCT
bracis-28393	1	96	constructive	constructive	ADJ
bracis-28393	1	97	machine	machine	NOUN
bracis-28393	1	98	learning	learning	NOUN
bracis-28393	1	99	and	and	CCONJ
bracis-28393	1	100	 	 	SPACE
bracis-28393	1	101	hierarchical	hierarchical	ADJ
bracis-28393	1	102	multi	multi	ADJ
bracis-28393	1	103	-	-	ADJ
bracis-28393	1	104	label	label	ADJ
bracis-28393	1	105	classification	classification	NOUN
bracis-28393	1	106	for	for	ADP
bracis-28393	1	107	 	 	SPACE
bracis-28393	1	108	molecules	molecule	NOUN
bracis-28393	1	109	design	design	NOUN
bracis-28393	1	110	download	download	NOUN
bracis-28393	1	111	book	book	NOUN
bracis-28393	1	112	pdf	pdf	PROPN
bracis-28393	1	113	download	download	NOUN
bracis-28393	1	114	book	book	PROPN
bracis-28393	1	115	epub	epub	PROPN
bracis-28393	1	116	rodney	rodney	PROPN
bracis-28393	1	117	renato	renato	PROPN
bracis-28393	1	118	de	de	PROPN
bracis-28393	1	119	souza	souza	PROPN
bracis-28393	1	120	silva9	silva9	PROPN
bracis-28393	1	121	&	&	CCONJ
bracis-28393	1	122	ricardo	ricardo	PROPN
bracis-28393	1	123	cerri	cerri	PROPN
bracis-28393	1	124	  	  	SPACE
bracis-28393	1	125	orcid	orcid	NOUN
bracis-28393	1	126	:	:	PUNCT
bracis-28393	1	127	orcid.org/0000-0002-2582-16959	orcid.org/0000-0002-2582-16959	NOUN
bracis-28393	1	128	  	  	SPACE
bracis-28393	1	129	part	part	NOUN
bracis-28393	1	130	of	of	ADP
bracis-28393	1	131	the	the	DET
bracis-28393	1	132	book	book	NOUN
bracis-28393	1	133	series	series	NOUN
bracis-28393	1	134	:	:	PUNCT
bracis-28393	1	135	lecture	lecture	NOUN
bracis-28393	1	136	notes	note	NOUN
bracis-28393	1	137	in	in	ADP
bracis-28393	1	138	computer	computer	NOUN
bracis-28393	1	139	science	science	NOUN
bracis-28393	1	140	(	(	PUNCT
bracis-28393	1	141	(	(	PUNCT
bracis-28393	1	142	lnai	lnai	ADJ
bracis-28393	1	143	,	,	PUNCT
bracis-28393	1	144	volume	volume	NOUN
bracis-28393	1	145	14196	14196	NUM
bracis-28393	1	146	)	)	PUNCT
bracis-28393	1	147	)	)	PUNCT
bracis-28393	1	148	included	include	VERB
bracis-28393	1	149	in	in	ADP
bracis-28393	1	150	the	the	DET
bracis-28393	1	151	following	follow	VERB
bracis-28393	1	152	conference	conference	NOUN
bracis-28393	1	153	series	series	NOUN
bracis-28393	1	154	:	:	PUNCT
bracis-28393	1	155	brazilian	brazilian	ADJ
bracis-28393	1	156	conference	conference	NOUN
bracis-28393	1	157	on	on	ADP
bracis-28393	1	158	intelligent	intelligent	ADJ
bracis-28393	1	159	systems	system	NOUN
bracis-28393	1	160	541	541	NUM
bracis-28393	1	161	accesses	access	VERB
bracis-28393	1	162	abstract	abstract	ADJ
bracis-28393	1	163	constructive	constructive	ADJ
bracis-28393	1	164	machine	machine	NOUN
bracis-28393	1	165	learning	learning	NOUN
bracis-28393	1	166	(	(	PUNCT
bracis-28393	1	167	cml	cml	PROPN
bracis-28393	1	168	)	)	PUNCT
bracis-28393	1	169	is	be	AUX
bracis-28393	1	170	a	a	DET
bracis-28393	1	171	research	research	NOUN
bracis-28393	1	172	field	field	NOUN
bracis-28393	1	173	that	that	PRON
bracis-28393	1	174	uses	use	VERB
bracis-28393	1	175	algorithms	algorithm	NOUN
bracis-28393	1	176	to	to	PART
bracis-28393	1	177	generate	generate	VERB
bracis-28393	1	178	new	new	ADJ
bracis-28393	1	179	instances	instance	NOUN
bracis-28393	1	180	,	,	PUNCT
bracis-28393	1	181	similar	similar	ADJ
bracis-28393	1	182	but	but	CCONJ
bracis-28393	1	183	not	not	PART
bracis-28393	1	184	identical	identical	ADJ
bracis-28393	1	185	to	to	ADP
bracis-28393	1	186	existing	exist	VERB
bracis-28393	1	187	ones	one	NOUN
bracis-28393	1	188	.	.	PUNCT
bracis-28393	2	1	it	it	PRON
bracis-28393	2	2	has	have	AUX
bracis-28393	2	3	been	be	AUX
bracis-28393	2	4	widely	widely	ADV
bracis-28393	2	5	used	use	VERB
bracis-28393	2	6	to	to	PART
bracis-28393	2	7	assist	assist	VERB
bracis-28393	2	8	the	the	DET
bracis-28393	2	9	discovery	discovery	NOUN
bracis-28393	2	10	of	of	ADP
bracis-28393	2	11	new	new	ADJ
bracis-28393	2	12	drug	drug	NOUN
bracis-28393	2	13	-	-	PUNCT
bracis-28393	2	14	like	like	ADJ
bracis-28393	2	15	molecules	molecule	NOUN
bracis-28393	2	16	.	.	PUNCT
bracis-28393	3	1	this	this	PRON
bracis-28393	3	2	is	be	AUX
bracis-28393	3	3	very	very	ADV
bracis-28393	3	4	challenging	challenging	ADJ
bracis-28393	3	5	,	,	PUNCT
bracis-28393	3	6	given	give	VERB
bracis-28393	3	7	that	that	SCONJ
bracis-28393	3	8	the	the	DET
bracis-28393	3	9	search	search	NOUN
bracis-28393	3	10	space	space	NOUN
bracis-28393	3	11	is	be	AUX
bracis-28393	3	12	discrete	discrete	ADJ
bracis-28393	3	13	,	,	PUNCT
bracis-28393	3	14	unstructured	unstructured	ADJ
bracis-28393	3	15	and	and	CCONJ
bracis-28393	3	16	enormous	enormous	ADJ
bracis-28393	3	17	.	.	PUNCT
bracis-28393	4	1	in	in	ADP
bracis-28393	4	2	this	this	DET
bracis-28393	4	3	work	work	NOUN
bracis-28393	4	4	we	we	PRON
bracis-28393	4	5	use	use	VERB
bracis-28393	4	6	cml	cml	PROPN
bracis-28393	4	7	to	to	PART
bracis-28393	4	8	learn	learn	VERB
bracis-28393	4	9	the	the	DET
bracis-28393	4	10	intrinsic	intrinsic	ADJ
bracis-28393	4	11	rules	rule	NOUN
bracis-28393	4	12	of	of	ADP
bracis-28393	4	13	datasets	dataset	NOUN
bracis-28393	4	14	of	of	ADP
bracis-28393	4	15	molecules	molecule	NOUN
bracis-28393	4	16	to	to	PART
bracis-28393	4	17	generate	generate	VERB
bracis-28393	4	18	novel	novel	ADJ
bracis-28393	4	19	ones	one	NOUN
bracis-28393	4	20	.	.	PUNCT
bracis-28393	5	1	the	the	DET
bracis-28393	5	2	chosen	choose	VERB
bracis-28393	5	3	cml	cml	PROPN
bracis-28393	5	4	methods	method	NOUN
bracis-28393	5	5	can	can	AUX
bracis-28393	5	6	be	be	AUX
bracis-28393	5	7	divided	divide	VERB
bracis-28393	5	8	in	in	ADP
bracis-28393	5	9	two	two	NUM
bracis-28393	5	10	sub	sub	NOUN
bracis-28393	5	11	groups	group	NOUN
bracis-28393	5	12	,	,	PUNCT
bracis-28393	5	13	text	text	NOUN
bracis-28393	5	14	-	-	PUNCT
bracis-28393	5	15	based	base	VERB
bracis-28393	5	16	and	and	CCONJ
bracis-28393	5	17	graph	graph	NOUN
bracis-28393	5	18	oriented	orient	VERB
bracis-28393	5	19	.	.	PUNCT
bracis-28393	6	1	considering	consider	VERB
bracis-28393	6	2	different	different	ADJ
bracis-28393	6	3	possibilities	possibility	NOUN
bracis-28393	6	4	to	to	PART
bracis-28393	6	5	evaluate	evaluate	VERB
bracis-28393	6	6	the	the	DET
bracis-28393	6	7	methods	method	NOUN
bracis-28393	6	8	and	and	CCONJ
bracis-28393	6	9	the	the	DET
bracis-28393	6	10	generated	generate	VERB
bracis-28393	6	11	molecules	molecule	NOUN
bracis-28393	6	12	,	,	PUNCT
bracis-28393	6	13	we	we	PRON
bracis-28393	6	14	propose	propose	VERB
bracis-28393	6	15	classifying	classify	VERB
bracis-28393	6	16	generated	generate	VERB
bracis-28393	6	17	molecules	molecule	NOUN
bracis-28393	6	18	in	in	ADP
bracis-28393	6	19	a	a	DET
bracis-28393	6	20	taxonomy	taxonomy	NOUN
bracis-28393	6	21	,	,	PUNCT
bracis-28393	6	22	using	use	VERB
bracis-28393	6	23	a	a	DET
bracis-28393	6	24	hierarchical	hierarchical	ADJ
bracis-28393	6	25	multi	multi	ADJ
bracis-28393	6	26	-	-	ADJ
bracis-28393	6	27	label	label	ADJ
bracis-28393	6	28	classifier	classifier	NOUN
bracis-28393	6	29	previously	previously	ADV
bracis-28393	6	30	trained	train	VERB
bracis-28393	6	31	in	in	ADP
bracis-28393	6	32	a	a	DET
bracis-28393	6	33	dataset	dataset	NOUN
bracis-28393	6	34	of	of	ADP
bracis-28393	6	35	molecules	molecule	NOUN
bracis-28393	6	36	with	with	ADP
bracis-28393	6	37	known	know	VERB
bracis-28393	6	38	taxonomy	taxonomy	NOUN
bracis-28393	6	39	information	information	NOUN
bracis-28393	6	40	.	.	PUNCT
bracis-28393	7	1	in	in	ADP
bracis-28393	7	2	this	this	DET
bracis-28393	7	3	way	way	NOUN
bracis-28393	7	4	,	,	PUNCT
bracis-28393	7	5	it	it	PRON
bracis-28393	7	6	is	be	AUX
bracis-28393	7	7	possible	possible	ADJ
bracis-28393	7	8	to	to	PART
bracis-28393	7	9	predict	predict	VERB
bracis-28393	7	10	properties	property	NOUN
bracis-28393	7	11	and	and	CCONJ
bracis-28393	7	12	verify	verify	VERB
bracis-28393	7	13	the	the	DET
bracis-28393	7	14	relevance	relevance	NOUN
bracis-28393	7	15	of	of	ADP
bracis-28393	7	16	the	the	DET
bracis-28393	7	17	generated	generate	VERB
bracis-28393	7	18	molecules	molecule	NOUN
bracis-28393	7	19	to	to	ADP
bracis-28393	7	20	existing	exist	VERB
bracis-28393	7	21	taxonomies	taxonomy	NOUN
bracis-28393	7	22	.	.	PUNCT
bracis-28393	8	1	we	we	PRON
bracis-28393	8	2	also	also	ADV
bracis-28393	8	3	propose	propose	VERB
bracis-28393	8	4	a	a	DET
bracis-28393	8	5	hierarchical	hierarchical	ADJ
bracis-28393	8	6	diversity	diversity	NOUN
bracis-28393	8	7	measure	measure	NOUN
bracis-28393	8	8	to	to	PART
bracis-28393	8	9	compare	compare	VERB
bracis-28393	8	10	groups	group	NOUN
bracis-28393	8	11	of	of	ADP
bracis-28393	8	12	molecules	molecule	NOUN
bracis-28393	8	13	based	base	VERB
bracis-28393	8	14	on	on	ADP
bracis-28393	8	15	their	their	PRON
bracis-28393	8	16	taxonomy	taxonomy	NOUN
bracis-28393	8	17	information	information	NOUN
bracis-28393	8	18	.	.	PUNCT
bracis-28393	9	1	the	the	DET
bracis-28393	9	2	measure	measure	NOUN
bracis-28393	9	3	showed	show	VERB
bracis-28393	9	4	coherent	coherent	ADJ
bracis-28393	9	5	results	result	NOUN
bracis-28393	9	6	and	and	CCONJ
bracis-28393	9	7	is	be	AUX
bracis-28393	9	8	faster	fast	ADJ
bracis-28393	9	9	to	to	PART
bracis-28393	9	10	calculate	calculate	VERB
bracis-28393	9	11	than	than	ADP
bracis-28393	9	12	the	the	DET
bracis-28393	9	13	commonly	commonly	ADV
bracis-28393	9	14	used	use	VERB
bracis-28393	9	15	external	external	ADJ
bracis-28393	9	16	diversity	diversity	NOUN
bracis-28393	9	17	 	 	SPACE
bracis-28393	9	18	measures	measure	NOUN
bracis-28393	9	19	.	.	PUNCT
bracis-28393	10	1	access	access	NOUN
bracis-28393	10	2	provided	provide	VERB
bracis-28393	10	3	by	by	ADP
bracis-28393	10	4	university	university	PROPN
bracis-28393	10	5	of	of	ADP
bracis-28393	10	6	notre	notre	PROPN
bracis-28393	10	7	dame	dame	PROPN
bracis-28393	10	8	hesburgh	hesburgh	PROPN
bracis-28393	10	9	library	library	PROPN
bracis-28393	10	10	.	.	PUNCT
bracis-28393	11	1	download	download	PROPN
bracis-28393	11	2	conference	conference	NOUN
bracis-28393	11	3	paper	paper	NOUN
bracis-28393	11	4	pdf	pdf	NOUN
bracis-28393	11	5	similar	similar	ADJ
bracis-28393	11	6	content	content	NOUN
bracis-28393	11	7	being	be	AUX
bracis-28393	11	8	viewed	view	VERB
bracis-28393	11	9	by	by	ADP
bracis-28393	11	10	others	other	NOUN
bracis-28393	11	11	machine	machine	NOUN
bracis-28393	11	12	learning	learning	NOUN
bracis-28393	11	13	-	-	PUNCT
bracis-28393	11	14	aided	aid	VERB
bracis-28393	11	15	generative	generative	ADJ
bracis-28393	11	16	molecular	molecular	ADJ
bracis-28393	11	17	design	design	NOUN
bracis-28393	11	18	article	article	NOUN
bracis-28393	11	19	18	18	NUM
bracis-28393	11	20	june	june	PROPN
bracis-28393	11	21	2024	2024	NUM
bracis-28393	11	22	towards	towards	ADP
bracis-28393	11	23	exploring	explore	VERB
bracis-28393	11	24	large	large	ADJ
bracis-28393	11	25	molecular	molecular	ADJ
bracis-28393	11	26	space	space	NOUN
bracis-28393	11	27	:	:	PUNCT
bracis-28393	11	28	an	an	DET
bracis-28393	11	29	efficient	efficient	ADJ
bracis-28393	11	30	chemical	chemical	ADJ
bracis-28393	11	31	genetic	genetic	ADJ
bracis-28393	11	32	algorithm	algorithm	NOUN
bracis-28393	11	33	article	article	NOUN
bracis-28393	11	34	30	30	NUM
bracis-28393	11	35	november	november	PROPN
bracis-28393	11	36	2022	2022	NUM
bracis-28393	11	37	automated	automate	VERB
bracis-28393	11	38	design	design	NOUN
bracis-28393	11	39	of	of	ADP
bracis-28393	11	40	multi	multi	ADJ
bracis-28393	11	41	-	-	NOUN
bracis-28393	11	42	target	target	NOUN
bracis-28393	11	43	ligands	ligand	NOUN
bracis-28393	11	44	by	by	ADP
bracis-28393	11	45	generative	generative	ADJ
bracis-28393	11	46	deep	deep	ADJ
bracis-28393	11	47	learning	learning	NOUN
bracis-28393	11	48	article	article	NOUN
bracis-28393	11	49	open	open	ADJ
bracis-28393	11	50	access	access	NOUN
bracis-28393	11	51	11	11	NUM
bracis-28393	11	52	september	september	PROPN
bracis-28393	11	53	2024	2024	NUM
bracis-28393	11	54	explore	explore	VERB
bracis-28393	11	55	related	relate	VERB
bracis-28393	11	56	subjects	subject	NOUN
bracis-28393	11	57	discover	discover	VERB
bracis-28393	11	58	the	the	DET
bracis-28393	11	59	latest	late	ADJ
bracis-28393	11	60	articles	article	NOUN
bracis-28393	11	61	,	,	PUNCT
bracis-28393	11	62	books	book	NOUN
bracis-28393	11	63	and	and	CCONJ
bracis-28393	11	64	news	news	NOUN
bracis-28393	11	65	in	in	ADP
bracis-28393	11	66	related	related	ADJ
bracis-28393	11	67	subjects	subject	NOUN
bracis-28393	11	68	,	,	PUNCT
bracis-28393	11	69	suggested	suggest	VERB
bracis-28393	11	70	using	use	VERB
bracis-28393	11	71	machine	machine	NOUN
bracis-28393	11	72	learning	learning	NOUN
bracis-28393	11	73	.	.	PUNCT
bracis-28393	12	1	categorization	categorization	NOUN
bracis-28393	12	2	cheminformatics	cheminformatic	NOUN
bracis-28393	12	3	combinatorial	combinatorial	ADJ
bracis-28393	12	4	chemistry	chemistry	NOUN
bracis-28393	12	5	machine	machine	NOUN
bracis-28393	12	6	learning	learn	VERB
bracis-28393	12	7	structure	structure	NOUN
bracis-28393	12	8	-	-	PUNCT
bracis-28393	12	9	based	base	VERB
bracis-28393	12	10	drug	drug	NOUN
bracis-28393	12	11	design	design	NOUN
bracis-28393	12	12	structure	structure	NOUN
bracis-28393	12	13	prediction	prediction	NOUN
bracis-28393	12	14	1	1	NUM
bracis-28393	12	15	introduction	introduction	NOUN
bracis-28393	12	16	one	one	NUM
bracis-28393	12	17	of	of	ADP
bracis-28393	12	18	the	the	DET
bracis-28393	12	19	objectives	objective	NOUN
bracis-28393	12	20	of	of	ADP
bracis-28393	12	21	medicinal	medicinal	ADJ
bracis-28393	12	22	chemistry	chemistry	NOUN
bracis-28393	12	23	is	be	AUX
bracis-28393	12	24	to	to	PART
bracis-28393	12	25	discover	discover	VERB
bracis-28393	12	26	new	new	ADJ
bracis-28393	12	27	molecules	molecule	NOUN
bracis-28393	12	28	with	with	ADP
bracis-28393	12	29	drug	drug	NOUN
bracis-28393	12	30	-	-	PUNCT
bracis-28393	12	31	like	like	ADJ
bracis-28393	12	32	characteristics	characteristic	NOUN
bracis-28393	12	33	.	.	PUNCT
bracis-28393	13	1	this	this	PRON
bracis-28393	13	2	is	be	AUX
bracis-28393	13	3	challenging	challenging	ADJ
bracis-28393	13	4	,	,	PUNCT
bracis-28393	13	5	since	since	SCONJ
bracis-28393	13	6	searching	search	VERB
bracis-28393	13	7	for	for	ADP
bracis-28393	13	8	molecules	molecule	NOUN
bracis-28393	13	9	with	with	ADP
bracis-28393	13	10	desired	desire	VERB
bracis-28393	13	11	chemical	chemical	NOUN
bracis-28393	13	12	properties	property	NOUN
bracis-28393	13	13	involves	involve	VERB
bracis-28393	13	14	a	a	DET
bracis-28393	13	15	huge	huge	ADJ
bracis-28393	13	16	and	and	CCONJ
bracis-28393	13	17	discrete	discrete	ADJ
bracis-28393	13	18	space	space	NOUN
bracis-28393	13	19	.	.	PUNCT
bracis-28393	14	1	the	the	DET
bracis-28393	14	2	number	number	NOUN
bracis-28393	14	3	of	of	ADP
bracis-28393	14	4	possible	possible	ADJ
bracis-28393	14	5	candidates	candidate	NOUN
bracis-28393	14	6	is	be	AUX
bracis-28393	14	7	overwhelming	overwhelming	ADJ
bracis-28393	14	8	and	and	CCONJ
bracis-28393	14	9	makes	make	VERB
bracis-28393	14	10	impossible	impossible	ADJ
bracis-28393	14	11	to	to	PART
bracis-28393	14	12	brute	brute	VERB
bracis-28393	14	13	force	force	NOUN
bracis-28393	14	14	through	through	ADP
bracis-28393	14	15	all	all	DET
bracis-28393	14	16	possible	possible	ADJ
bracis-28393	14	17	combinations	combination	NOUN
bracis-28393	14	18	.	.	PUNCT
bracis-28393	15	1	about	about	ADP
bracis-28393	15	2	\(10	\(10	ADJ
bracis-28393	15	3	^	^	SYM
bracis-28393	15	4	8\	8\	ADJ
bracis-28393	15	5	)	)	PUNCT
bracis-28393	15	6	substances	substance	NOUN
bracis-28393	15	7	have	have	AUX
bracis-28393	15	8	been	be	AUX
bracis-28393	15	9	synthesized	synthesize	VERB
bracis-28393	15	10	,	,	PUNCT
bracis-28393	15	11	whereas	whereas	SCONJ
bracis-28393	15	12	the	the	DET
bracis-28393	15	13	range	range	NOUN
bracis-28393	15	14	of	of	ADP
bracis-28393	15	15	potential	potential	ADJ
bracis-28393	15	16	drug	drug	NOUN
bracis-28393	15	17	-	-	PUNCT
bracis-28393	15	18	like	like	ADJ
bracis-28393	15	19	molecules	molecule	NOUN
bracis-28393	15	20	is	be	AUX
bracis-28393	15	21	estimated	estimate	VERB
bracis-28393	15	22	to	to	PART
bracis-28393	15	23	be	be	AUX
bracis-28393	15	24	between	between	ADP
bracis-28393	15	25	\(10^{23}\	\(10^{23}\	PROPN
bracis-28393	15	26	)	)	PUNCT
bracis-28393	15	27	and	and	CCONJ
bracis-28393	15	28	\(10^{60}\	\(10^{60}\	NOUN
bracis-28393	15	29	)	)	PUNCT
bracis-28393	15	30	 	 	SPACE
bracis-28393	16	1	[	[	X
bracis-28393	16	2	14	14	NUM
bracis-28393	16	3	]	]	PUNCT
bracis-28393	16	4	.	.	PUNCT
bracis-28393	17	1	other	other	ADJ
bracis-28393	17	2	problem	problem	NOUN
bracis-28393	17	3	is	be	AUX
bracis-28393	17	4	that	that	SCONJ
bracis-28393	17	5	the	the	DET
bracis-28393	17	6	space	space	NOUN
bracis-28393	17	7	is	be	AUX
bracis-28393	17	8	unstructured	unstructure	VERB
bracis-28393	17	9	,	,	PUNCT
bracis-28393	17	10	i.e.	i.e.	X
bracis-28393	17	11	,	,	PUNCT
bracis-28393	17	12	adding	add	VERB
bracis-28393	17	13	,	,	PUNCT
bracis-28393	17	14	removing	remove	VERB
bracis-28393	17	15	or	or	CCONJ
bracis-28393	17	16	changing	change	VERB
bracis-28393	17	17	atoms	atom	NOUN
bracis-28393	17	18	and	and	CCONJ
bracis-28393	17	19	bonds	bond	NOUN
bracis-28393	17	20	of	of	ADP
bracis-28393	17	21	a	a	DET
bracis-28393	17	22	molecule	molecule	NOUN
bracis-28393	17	23	changes	change	VERB
bracis-28393	17	24	its	its	PRON
bracis-28393	17	25	properties	property	NOUN
bracis-28393	17	26	in	in	ADP
bracis-28393	17	27	an	an	DET
bracis-28393	17	28	inconstant	inconstant	ADJ
bracis-28393	17	29	and	and	CCONJ
bracis-28393	17	30	hard	hard	ADJ
bracis-28393	17	31	to	to	PART
bracis-28393	17	32	predict	predict	VERB
bracis-28393	17	33	way	way	NOUN
bracis-28393	17	34	.	.	PUNCT
bracis-28393	18	1	despite	despite	SCONJ
bracis-28393	18	2	improvements	improvement	NOUN
bracis-28393	18	3	in	in	ADP
bracis-28393	18	4	the	the	DET
bracis-28393	18	5	synthesis	synthesis	NOUN
bracis-28393	18	6	and	and	CCONJ
bracis-28393	18	7	test	test	NOUN
bracis-28393	18	8	areas	area	NOUN
bracis-28393	18	9	,	,	PUNCT
bracis-28393	18	10	those	those	DET
bracis-28393	18	11	procedures	procedure	NOUN
bracis-28393	18	12	are	be	AUX
bracis-28393	18	13	still	still	ADV
bracis-28393	18	14	time	time	NOUN
bracis-28393	18	15	consuming	consume	VERB
bracis-28393	18	16	and	and	CCONJ
bracis-28393	18	17	expensive	expensive	ADJ
bracis-28393	18	18	.	.	PUNCT
bracis-28393	19	1	the	the	DET
bracis-28393	19	2	discovery	discovery	NOUN
bracis-28393	19	3	process	process	NOUN
bracis-28393	19	4	can	can	AUX
bracis-28393	19	5	take	take	VERB
bracis-28393	19	6	10–15	10–15	NUM
bracis-28393	19	7	years	year	NOUN
bracis-28393	19	8	with	with	ADP
bracis-28393	19	9	an	an	DET
bracis-28393	19	10	average	average	ADJ
bracis-28393	19	11	cost	cost	NOUN
bracis-28393	19	12	of	of	ADP
bracis-28393	19	13	us$2.5	us$2.5	ADV
bracis-28393	19	14	billion	billion	NUM
bracis-28393	19	15	 	 	SPACE
bracis-28393	20	1	[	[	X
bracis-28393	20	2	9	9	NUM
bracis-28393	20	3	]	]	PUNCT
bracis-28393	20	4	,	,	PUNCT
bracis-28393	20	5	and	and	CCONJ
bracis-28393	20	6	one	one	NUM
bracis-28393	20	7	-	-	PUNCT
bracis-28393	20	8	third	third	NOUN
bracis-28393	20	9	of	of	ADP
bracis-28393	20	10	the	the	DET
bracis-28393	20	11	time	time	NOUN
bracis-28393	20	12	and	and	CCONJ
bracis-28393	20	13	money	money	NOUN
bracis-28393	20	14	are	be	AUX
bracis-28393	20	15	spent	spend	VERB
bracis-28393	20	16	during	during	ADP
bracis-28393	20	17	the	the	DET
bracis-28393	20	18	early	early	ADJ
bracis-28393	20	19	stages	stage	NOUN
bracis-28393	20	20	of	of	ADP
bracis-28393	20	21	the	the	DET
bracis-28393	20	22	process	process	NOUN
bracis-28393	20	23	.	.	PUNCT
bracis-28393	21	1	machine	machine	NOUN
bracis-28393	21	2	learning	learning	NOUN
bracis-28393	21	3	(	(	PUNCT
bracis-28393	21	4	ml	ml	NOUN
bracis-28393	21	5	)	)	PUNCT
bracis-28393	21	6	is	be	AUX
bracis-28393	21	7	relevant	relevant	ADJ
bracis-28393	21	8	to	to	PART
bracis-28393	21	9	manage	manage	VERB
bracis-28393	21	10	the	the	DET
bracis-28393	21	11	volume	volume	NOUN
bracis-28393	21	12	and	and	CCONJ
bracis-28393	21	13	complexity	complexity	NOUN
bracis-28393	21	14	of	of	ADP
bracis-28393	21	15	chemical	chemical	ADJ
bracis-28393	21	16	information	information	NOUN
bracis-28393	21	17	.	.	PUNCT
bracis-28393	22	1	a	a	DET
bracis-28393	22	2	single	single	ADJ
bracis-28393	22	3	database	database	NOUN
bracis-28393	22	4	(	(	PUNCT
bracis-28393	22	5	such	such	ADJ
bracis-28393	22	6	as	as	ADP
bracis-28393	22	7	pubchem	pubchem	NOUN
bracis-28393	22	8	 	 	SPACE
bracis-28393	22	9	[	[	X
bracis-28393	22	10	18	18	NUM
bracis-28393	22	11	]	]	PUNCT
bracis-28393	22	12	)	)	PUNCT
bracis-28393	22	13	has	have	VERB
bracis-28393	22	14	more	more	ADJ
bracis-28393	22	15	than	than	ADP
bracis-28393	22	16	96	96	NUM
bracis-28393	22	17	million	million	NUM
bracis-28393	22	18	chemical	chemical	NOUN
bracis-28393	22	19	structures	structure	NOUN
bracis-28393	22	20	,	,	PUNCT
bracis-28393	22	21	with	with	ADP
bracis-28393	22	22	an	an	DET
bracis-28393	22	23	even	even	ADV
bracis-28393	22	24	larger	large	ADJ
bracis-28393	22	25	number	number	NOUN
bracis-28393	22	26	of	of	ADP
bracis-28393	22	27	annotations	annotation	NOUN
bracis-28393	22	28	(	(	PUNCT
bracis-28393	22	29	such	such	ADJ
bracis-28393	22	30	as	as	ADP
bracis-28393	22	31	synonyms	synonym	NOUN
bracis-28393	22	32	and	and	CCONJ
bracis-28393	22	33	properties	property	NOUN
bracis-28393	22	34	)	)	PUNCT
bracis-28393	22	35	,	,	PUNCT
bracis-28393	22	36	targets	target	NOUN
bracis-28393	22	37	(	(	PUNCT
bracis-28393	22	38	drugs	drug	NOUN
bracis-28393	22	39	with	with	ADP
bracis-28393	22	40	which	which	PRON
bracis-28393	22	41	a	a	DET
bracis-28393	22	42	molecule	molecule	NOUN
bracis-28393	22	43	interacts	interact	VERB
bracis-28393	22	44	)	)	PUNCT
bracis-28393	22	45	,	,	PUNCT
bracis-28393	22	46	action	action	NOUN
bracis-28393	22	47	(	(	PUNCT
bracis-28393	22	48	how	how	SCONJ
bracis-28393	22	49	the	the	DET
bracis-28393	22	50	molecule	molecule	NOUN
bracis-28393	22	51	interacts	interact	VERB
bracis-28393	22	52	with	with	ADP
bracis-28393	22	53	its	its	PRON
bracis-28393	22	54	targets	target	NOUN
bracis-28393	22	55	)	)	PUNCT
bracis-28393	22	56	,	,	PUNCT
bracis-28393	22	57	and	and	CCONJ
bracis-28393	22	58	status	status	NOUN
bracis-28393	22	59	within	within	ADP
bracis-28393	22	60	the	the	DET
bracis-28393	22	61	regulatory	regulatory	ADJ
bracis-28393	22	62	-	-	PUNCT
bracis-28393	22	63	approval	approval	NOUN
bracis-28393	22	64	process	process	NOUN
bracis-28393	22	65	 	 	SPACE
bracis-28393	23	1	[	[	X
bracis-28393	23	2	31	31	NUM
bracis-28393	23	3	]	]	PUNCT
bracis-28393	23	4	.	.	PUNCT
bracis-28393	24	1	ml	ml	AUX
bracis-28393	24	2	seeks	seek	VERB
bracis-28393	24	3	to	to	PART
bracis-28393	24	4	generalize	generalize	VERB
bracis-28393	24	5	patterns	pattern	NOUN
bracis-28393	24	6	observed	observe	VERB
bracis-28393	24	7	in	in	ADP
bracis-28393	24	8	datasets	dataset	NOUN
bracis-28393	24	9	and	and	CCONJ
bracis-28393	24	10	predicts	predict	VERB
bracis-28393	24	11	unknown	unknown	ADJ
bracis-28393	24	12	characteristics	characteristic	NOUN
bracis-28393	24	13	of	of	ADP
bracis-28393	24	14	unseen	unseen	ADJ
bracis-28393	24	15	data	datum	NOUN
bracis-28393	24	16	.	.	PUNCT
bracis-28393	25	1	it	it	PRON
bracis-28393	25	2	has	have	AUX
bracis-28393	25	3	been	be	AUX
bracis-28393	25	4	applied	apply	VERB
bracis-28393	25	5	in	in	ADP
bracis-28393	25	6	drug	drug	NOUN
bracis-28393	25	7	design	design	NOUN
bracis-28393	25	8	to	to	PART
bracis-28393	25	9	estimate	estimate	VERB
bracis-28393	25	10	properties	property	NOUN
bracis-28393	25	11	of	of	ADP
bracis-28393	25	12	molecules	molecule	NOUN
bracis-28393	25	13	and	and	CCONJ
bracis-28393	25	14	predict	predict	VERB
bracis-28393	25	15	interactions	interaction	NOUN
bracis-28393	25	16	with	with	ADP
bracis-28393	25	17	biological	biological	ADJ
bracis-28393	25	18	targets	target	NOUN
bracis-28393	25	19	,	,	PUNCT
bracis-28393	25	20	considerably	considerably	ADV
bracis-28393	25	21	accelerating	accelerate	VERB
bracis-28393	25	22	drug	drug	NOUN
bracis-28393	25	23	discovery	discovery	NOUN
bracis-28393	25	24	 	 	SPACE
bracis-28393	26	1	[	[	X
bracis-28393	26	2	6	6	NUM
bracis-28393	26	3	]	]	PUNCT
bracis-28393	26	4	.	.	PUNCT
bracis-28393	26	5	constructive	constructive	ADJ
bracis-28393	26	6	machine	machine	NOUN
bracis-28393	26	7	learning	learning	NOUN
bracis-28393	26	8	(	(	PUNCT
bracis-28393	26	9	cml	cml	PROPN
bracis-28393	26	10	)	)	PUNCT
bracis-28393	26	11	generates	generate	VERB
bracis-28393	26	12	instances	instance	NOUN
bracis-28393	26	13	similar	similar	ADJ
bracis-28393	26	14	,	,	PUNCT
bracis-28393	26	15	but	but	CCONJ
bracis-28393	26	16	no	no	DET
bracis-28393	26	17	identical	identical	ADJ
bracis-28393	26	18	,	,	PUNCT
bracis-28393	26	19	to	to	ADP
bracis-28393	26	20	known	know	VERB
bracis-28393	26	21	instances	instance	NOUN
bracis-28393	26	22	.	.	PUNCT
bracis-28393	27	1	it	it	PRON
bracis-28393	27	2	has	have	AUX
bracis-28393	27	3	shown	show	VERB
bracis-28393	27	4	outstanding	outstanding	ADJ
bracis-28393	27	5	results	result	NOUN
bracis-28393	27	6	in	in	ADP
bracis-28393	27	7	many	many	ADJ
bracis-28393	27	8	areas	area	NOUN
bracis-28393	27	9	and	and	CCONJ
bracis-28393	27	10	is	be	AUX
bracis-28393	27	11	gaining	gain	VERB
bracis-28393	27	12	increasing	increase	VERB
bracis-28393	27	13	attention	attention	NOUN
bracis-28393	27	14	 	 	SPACE
bracis-28393	28	1	[	[	X
bracis-28393	28	2	12	12	NUM
bracis-28393	28	3	]	]	PUNCT
bracis-28393	28	4	.	.	PUNCT
bracis-28393	29	1	in	in	ADP
bracis-28393	29	2	recent	recent	ADJ
bracis-28393	29	3	years	year	NOUN
bracis-28393	29	4	,	,	PUNCT
bracis-28393	29	5	cml	cml	PROPN
bracis-28393	29	6	has	have	AUX
bracis-28393	29	7	been	be	AUX
bracis-28393	29	8	applied	apply	VERB
bracis-28393	29	9	to	to	PART
bracis-28393	29	10	generate	generate	VERB
bracis-28393	29	11	new	new	ADJ
bracis-28393	29	12	molecules	molecule	NOUN
bracis-28393	29	13	from	from	ADP
bracis-28393	29	14	scratch	scratch	NOUN
bracis-28393	29	15	based	base	VERB
bracis-28393	29	16	on	on	ADP
bracis-28393	29	17	existing	exist	VERB
bracis-28393	29	18	ones	one	NOUN
bracis-28393	29	19	 	 	SPACE
bracis-28393	30	1	[	[	X
bracis-28393	30	2	24	24	NUM
bracis-28393	30	3	]	]	PUNCT
bracis-28393	30	4	.	.	PUNCT
bracis-28393	31	1	four	four	NUM
bracis-28393	31	2	challenges	challenge	NOUN
bracis-28393	31	3	are	be	AUX
bracis-28393	31	4	observed	observe	VERB
bracis-28393	31	5	when	when	SCONJ
bracis-28393	31	6	applying	apply	VERB
bracis-28393	31	7	cml	cml	PROPN
bracis-28393	31	8	to	to	ADP
bracis-28393	31	9	de	de	PROPN
bracis-28393	31	10	novo	novo	PROPN
bracis-28393	31	11	drug	drug	PROPN
bracis-28393	31	12	design	design	NOUN
bracis-28393	31	13	 	 	SPACE
bracis-28393	32	1	[	[	X
bracis-28393	32	2	10	10	NUM
bracis-28393	32	3	]	]	PUNCT
bracis-28393	32	4	:	:	PUNCT
bracis-28393	32	5	i	i	NOUN
bracis-28393	32	6	)	)	PUNCT
bracis-28393	32	7	definition	definition	NOUN
bracis-28393	32	8	of	of	ADP
bracis-28393	32	9	molecules	molecule	NOUN
bracis-28393	32	10	representation	representation	NOUN
bracis-28393	32	11	;	;	PUNCT
bracis-28393	32	12	ii	ii	X
bracis-28393	32	13	)	)	PUNCT
bracis-28393	32	14	architecture	architecture	NOUN
bracis-28393	32	15	selection	selection	NOUN
bracis-28393	32	16	;	;	PUNCT
bracis-28393	32	17	iii	iii	X
bracis-28393	32	18	)	)	PUNCT
bracis-28393	32	19	evaluation	evaluation	NOUN
bracis-28393	32	20	of	of	ADP
bracis-28393	32	21	approaches	approach	NOUN
bracis-28393	32	22	for	for	ADP
bracis-28393	32	23	molecules	molecule	NOUN
bracis-28393	32	24	generation	generation	NOUN
bracis-28393	32	25	and	and	CCONJ
bracis-28393	32	26	optimization	optimization	NOUN
bracis-28393	32	27	;	;	PUNCT
bracis-28393	32	28	and	and	CCONJ
bracis-28393	32	29	iv	iv	X
bracis-28393	32	30	)	)	PUNCT
bracis-28393	32	31	design	design	NOUN
bracis-28393	32	32	of	of	ADP
bracis-28393	32	33	a	a	DET
bracis-28393	32	34	reward	reward	NOUN
bracis-28393	32	35	function	function	NOUN
bracis-28393	32	36	,	,	PUNCT
bracis-28393	32	37	crucial	crucial	ADJ
bracis-28393	32	38	for	for	ADP
bracis-28393	32	39	practical	practical	ADJ
bracis-28393	32	40	applications	application	NOUN
bracis-28393	32	41	of	of	ADP
bracis-28393	32	42	reinforcement	reinforcement	NOUN
bracis-28393	32	43	learning	learning	NOUN
bracis-28393	32	44	.	.	PUNCT
bracis-28393	33	1	although	although	SCONJ
bracis-28393	33	2	there	there	PRON
bracis-28393	33	3	is	be	VERB
bracis-28393	33	4	a	a	DET
bracis-28393	33	5	variety	variety	NOUN
bracis-28393	33	6	of	of	ADP
bracis-28393	33	7	proposals	proposal	NOUN
bracis-28393	33	8	to	to	PART
bracis-28393	33	9	overcome	overcome	VERB
bracis-28393	33	10	these	these	DET
bracis-28393	33	11	challenges	challenge	NOUN
bracis-28393	33	12	,	,	PUNCT
bracis-28393	33	13	there	there	PRON
bracis-28393	33	14	are	be	VERB
bracis-28393	33	15	still	still	ADV
bracis-28393	33	16	open	open	ADJ
bracis-28393	33	17	problems	problem	NOUN
bracis-28393	33	18	.	.	PUNCT
bracis-28393	34	1	traditional	traditional	ADJ
bracis-28393	34	2	ml	ml	NOUN
bracis-28393	34	3	classifiers	classifier	NOUN
bracis-28393	34	4	were	be	AUX
bracis-28393	34	5	developed	develop	VERB
bracis-28393	34	6	for	for	ADP
bracis-28393	34	7	binary	binary	ADJ
bracis-28393	34	8	or	or	CCONJ
bracis-28393	34	9	multi	multi	ADJ
bracis-28393	34	10	-	-	ADJ
bracis-28393	34	11	class	class	ADJ
bracis-28393	34	12	problems	problem	NOUN
bracis-28393	34	13	.	.	PUNCT
bracis-28393	35	1	they	they	PRON
bracis-28393	35	2	are	be	AUX
bracis-28393	35	3	not	not	PART
bracis-28393	35	4	suitable	suitable	ADJ
bracis-28393	35	5	for	for	ADP
bracis-28393	35	6	real	real	ADJ
bracis-28393	35	7	-	-	PUNCT
bracis-28393	35	8	world	world	NOUN
bracis-28393	35	9	problems	problem	NOUN
bracis-28393	35	10	where	where	SCONJ
bracis-28393	35	11	instances	instance	NOUN
bracis-28393	35	12	are	be	AUX
bracis-28393	35	13	classified	classify	VERB
bracis-28393	35	14	into	into	ADP
bracis-28393	35	15	many	many	ADJ
bracis-28393	35	16	classes	class	NOUN
bracis-28393	35	17	simultaneously	simultaneously	ADV
bracis-28393	35	18	.	.	PUNCT
bracis-28393	36	1	an	an	DET
bracis-28393	36	2	example	example	NOUN
bracis-28393	36	3	is	be	AUX
bracis-28393	36	4	hierarchical	hierarchical	ADJ
bracis-28393	36	5	multi	multi	ADJ
bracis-28393	36	6	-	-	ADJ
bracis-28393	36	7	label	label	ADJ
bracis-28393	36	8	classification	classification	NOUN
bracis-28393	36	9	(	(	PUNCT
bracis-28393	36	10	hmc	hmc	PROPN
bracis-28393	36	11	)	)	PUNCT
bracis-28393	36	12	,	,	PUNCT
bracis-28393	36	13	where	where	SCONJ
bracis-28393	36	14	instances	instance	NOUN
bracis-28393	36	15	are	be	AUX
bracis-28393	36	16	classified	classify	VERB
bracis-28393	36	17	into	into	ADP
bracis-28393	36	18	different	different	ADJ
bracis-28393	36	19	classes	class	NOUN
bracis-28393	36	20	in	in	ADP
bracis-28393	36	21	a	a	DET
bracis-28393	36	22	taxonomy	taxonomy	NOUN
bracis-28393	36	23	.	.	PUNCT
bracis-28393	37	1	these	these	DET
bracis-28393	37	2	problems	problem	NOUN
bracis-28393	37	3	require	require	VERB
bracis-28393	37	4	hierarchical	hierarchical	ADJ
bracis-28393	37	5	multi	multi	ADJ
bracis-28393	37	6	-	-	ADJ
bracis-28393	37	7	label	label	ADJ
bracis-28393	37	8	classifiers	classifier	NOUN
bracis-28393	37	9	 	 	SPACE
bracis-28393	37	10	[	[	X
bracis-28393	37	11	30	30	NUM
bracis-28393	37	12	]	]	PUNCT
bracis-28393	37	13	.	.	PUNCT
bracis-28393	38	1	many	many	ADJ
bracis-28393	38	2	works	work	VERB
bracis-28393	38	3	validate	validate	VERB
bracis-28393	38	4	molecules	molecule	NOUN
bracis-28393	38	5	using	use	VERB
bracis-28393	38	6	classifiers	classifier	NOUN
bracis-28393	38	7	to	to	PART
bracis-28393	38	8	predict	predict	VERB
bracis-28393	38	9	desired	desire	VERB
bracis-28393	38	10	molecules	molecule	NOUN
bracis-28393	38	11	properties	property	NOUN
bracis-28393	38	12	.	.	PUNCT
bracis-28393	39	1	however	however	ADV
bracis-28393	39	2	,	,	PUNCT
bracis-28393	39	3	there	there	PRON
bracis-28393	39	4	are	be	VERB
bracis-28393	39	5	no	no	DET
bracis-28393	39	6	works	work	NOUN
bracis-28393	39	7	applying	apply	VERB
bracis-28393	39	8	hmc	hmc	PROPN
bracis-28393	39	9	to	to	PART
bracis-28393	39	10	classify	classify	VERB
bracis-28393	39	11	de	de	ADV
bracis-28393	39	12	novo	novo	NOUN
bracis-28393	39	13	molecules	molecule	NOUN
bracis-28393	39	14	into	into	ADP
bracis-28393	39	15	known	know	VERB
bracis-28393	39	16	properties	property	NOUN
bracis-28393	39	17	within	within	ADP
bracis-28393	39	18	a	a	DET
bracis-28393	39	19	taxonomy	taxonomy	NOUN
bracis-28393	39	20	.	.	PUNCT
bracis-28393	40	1	this	this	PRON
bracis-28393	40	2	is	be	AUX
bracis-28393	40	3	important	important	ADJ
bracis-28393	40	4	,	,	PUNCT
bracis-28393	40	5	since	since	SCONJ
bracis-28393	40	6	we	we	PRON
bracis-28393	40	7	can	can	AUX
bracis-28393	40	8	directly	directly	ADV
bracis-28393	40	9	identify	identify	VERB
bracis-28393	40	10	general	general	ADJ
bracis-28393	40	11	and	and	CCONJ
bracis-28393	40	12	specific	specific	ADJ
bracis-28393	40	13	properties	property	NOUN
bracis-28393	40	14	,	,	PUNCT
bracis-28393	40	15	efficiently	efficiently	ADV
bracis-28393	40	16	comparing	compare	VERB
bracis-28393	40	17	groups	group	NOUN
bracis-28393	40	18	of	of	ADP
bracis-28393	40	19	molecules	molecule	NOUN
bracis-28393	40	20	.	.	PUNCT
bracis-28393	41	1	thus	thus	ADV
bracis-28393	41	2	,	,	PUNCT
bracis-28393	41	3	we	we	PRON
bracis-28393	41	4	propose	propose	VERB
bracis-28393	41	5	to	to	PART
bracis-28393	41	6	evaluate	evaluate	VERB
bracis-28393	41	7	our	our	PRON
bracis-28393	41	8	molecules	molecule	NOUN
bracis-28393	41	9	by	by	ADP
bracis-28393	41	10	classifying	classify	VERB
bracis-28393	41	11	them	they	PRON
bracis-28393	41	12	into	into	ADP
bracis-28393	41	13	a	a	DET
bracis-28393	41	14	taxonomy	taxonomy	NOUN
bracis-28393	41	15	,	,	PUNCT
bracis-28393	41	16	using	use	VERB
bracis-28393	41	17	a	a	DET
bracis-28393	41	18	hierarchical	hierarchical	ADJ
bracis-28393	41	19	multi	multi	ADJ
bracis-28393	41	20	-	-	ADJ
bracis-28393	41	21	label	label	ADJ
bracis-28393	41	22	classifier	classifier	NOUN
bracis-28393	41	23	previously	previously	ADV
bracis-28393	41	24	trained	train	VERB
bracis-28393	41	25	using	use	VERB
bracis-28393	41	26	molecules	molecule	NOUN
bracis-28393	41	27	with	with	ADP
bracis-28393	41	28	known	know	VERB
bracis-28393	41	29	taxonomy	taxonomy	NOUN
bracis-28393	41	30	information	information	NOUN
bracis-28393	41	31	.	.	PUNCT
bracis-28393	42	1	to	to	PART
bracis-28393	42	2	generate	generate	VERB
bracis-28393	42	3	molecules	molecule	NOUN
bracis-28393	42	4	,	,	PUNCT
bracis-28393	42	5	we	we	PRON
bracis-28393	42	6	use	use	VERB
bracis-28393	42	7	the	the	DET
bracis-28393	42	8	generative	generative	ADJ
bracis-28393	42	9	toolkit	toolkit	NOUN
bracis-28393	42	10	for	for	ADP
bracis-28393	42	11	scientific	scientific	ADJ
bracis-28393	42	12	discovery	discovery	NOUN
bracis-28393	42	13	(	(	PUNCT
bracis-28393	42	14	gt4sd	gt4sd	PROPN
bracis-28393	42	15	)	)	PUNCT
bracis-28393	42	16	 	 	SPACE
bracis-28393	43	1	[	[	X
bracis-28393	43	2	28	28	NUM
bracis-28393	43	3	]	]	PUNCT
bracis-28393	43	4	,	,	PUNCT
bracis-28393	43	5	and	and	CCONJ
bracis-28393	43	6	classify	classify	VERB
bracis-28393	43	7	them	they	PRON
bracis-28393	43	8	using	use	VERB
bracis-28393	43	9	a	a	DET
bracis-28393	43	10	decision	decision	NOUN
bracis-28393	43	11	tree	tree	NOUN
bracis-28393	43	12	 	 	SPACE
bracis-28393	44	1	[	[	X
bracis-28393	44	2	30	30	NUM
bracis-28393	44	3	]	]	PUNCT
bracis-28393	44	4	trained	train	VERB
bracis-28393	44	5	in	in	ADP
bracis-28393	44	6	the	the	DET
bracis-28393	44	7	chebi	chebi	NOUN
bracis-28393	44	8	molecules	molecule	NOUN
bracis-28393	44	9	dataset	dataset	VERB
bracis-28393	44	10	 	 	SPACE
bracis-28393	45	1	[	[	X
bracis-28393	45	2	8	8	NUM
bracis-28393	45	3	]	]	PUNCT
bracis-28393	45	4	.	.	PUNCT
bracis-28393	46	1	for	for	ADP
bracis-28393	46	2	evaluation	evaluation	NOUN
bracis-28393	46	3	,	,	PUNCT
bracis-28393	46	4	we	we	PRON
bracis-28393	46	5	propose	propose	VERB
bracis-28393	46	6	a	a	DET
bracis-28393	46	7	hierarchical	hierarchical	ADJ
bracis-28393	46	8	distance	distance	NOUN
bracis-28393	46	9	to	to	PART
bracis-28393	46	10	compare	compare	VERB
bracis-28393	46	11	groups	group	NOUN
bracis-28393	46	12	of	of	ADP
bracis-28393	46	13	molecules	molecule	NOUN
bracis-28393	46	14	based	base	VERB
bracis-28393	46	15	on	on	ADP
bracis-28393	46	16	their	their	PRON
bracis-28393	46	17	taxonomy	taxonomy	NOUN
bracis-28393	46	18	information	information	NOUN
bracis-28393	46	19	predicted	predict	VERB
bracis-28393	46	20	by	by	ADP
bracis-28393	46	21	the	the	DET
bracis-28393	46	22	hierarchical	hierarchical	ADJ
bracis-28393	46	23	decision	decision	NOUN
bracis-28393	46	24	tree	tree	NOUN
bracis-28393	46	25	.	.	PUNCT
bracis-28393	47	1	our	our	PRON
bracis-28393	47	2	main	main	ADJ
bracis-28393	47	3	contributions	contribution	NOUN
bracis-28393	47	4	are	be	AUX
bracis-28393	47	5	:	:	PUNCT
bracis-28393	47	6	i	i	X
bracis-28393	47	7	)	)	PUNCT
bracis-28393	47	8	the	the	DET
bracis-28393	47	9	study	study	NOUN
bracis-28393	47	10	and	and	CCONJ
bracis-28393	47	11	comparison	comparison	NOUN
bracis-28393	47	12	of	of	ADP
bracis-28393	47	13	cml	cml	PROPN
bracis-28393	47	14	models	model	NOUN
bracis-28393	47	15	for	for	ADP
bracis-28393	47	16	molecules	molecule	NOUN
bracis-28393	47	17	generation	generation	NOUN
bracis-28393	47	18	considering	consider	VERB
bracis-28393	47	19	their	their	PRON
bracis-28393	47	20	taxonomy	taxonomy	NOUN
bracis-28393	47	21	;	;	PUNCT
bracis-28393	47	22	ii	ii	X
bracis-28393	47	23	)	)	PUNCT
bracis-28393	47	24	the	the	DET
bracis-28393	47	25	creation	creation	NOUN
bracis-28393	47	26	of	of	ADP
bracis-28393	47	27	a	a	DET
bracis-28393	47	28	library	library	NOUN
bracis-28393	47	29	to	to	PART
bracis-28393	47	30	process	process	VERB
bracis-28393	47	31	the	the	DET
bracis-28393	47	32	chebi	chebi	NOUN
bracis-28393	47	33	dataset	dataset	VERB
bracis-28393	47	34	for	for	ADP
bracis-28393	47	35	hierarchical	hierarchical	ADJ
bracis-28393	47	36	classification	classification	NOUN
bracis-28393	47	37	;	;	PUNCT
bracis-28393	47	38	iii	iii	X
bracis-28393	47	39	)	)	PUNCT
bracis-28393	47	40	the	the	DET
bracis-28393	47	41	proposal	proposal	NOUN
bracis-28393	47	42	of	of	ADP
bracis-28393	47	43	a	a	DET
bracis-28393	47	44	new	new	ADJ
bracis-28393	47	45	measure	measure	NOUN
bracis-28393	47	46	to	to	PART
bracis-28393	47	47	compare	compare	VERB
bracis-28393	47	48	groups	group	NOUN
bracis-28393	47	49	of	of	ADP
bracis-28393	47	50	molecules	molecule	NOUN
bracis-28393	47	51	based	base	VERB
bracis-28393	47	52	on	on	ADP
bracis-28393	47	53	their	their	PRON
bracis-28393	47	54	taxonomy	taxonomy	NOUN
bracis-28393	47	55	.	.	PUNCT
bracis-28393	48	1	the	the	DET
bracis-28393	48	2	remainder	remainder	NOUN
bracis-28393	48	3	of	of	ADP
bracis-28393	48	4	this	this	DET
bracis-28393	48	5	paper	paper	NOUN
bracis-28393	48	6	is	be	AUX
bracis-28393	48	7	organized	organize	VERB
bracis-28393	48	8	as	as	SCONJ
bracis-28393	48	9	follows	follow	VERB
bracis-28393	48	10	.	.	PUNCT
bracis-28393	49	1	section	section	NOUN
bracis-28393	49	2	 	 	SPACE
bracis-28393	49	3	2	2	NUM
bracis-28393	49	4	presents	present	NOUN
bracis-28393	49	5	related	relate	VERB
bracis-28393	49	6	works	work	NOUN
bracis-28393	49	7	;	;	PUNCT
bracis-28393	49	8	sect	sect	NOUN
bracis-28393	49	9	.	.	PUNCT
bracis-28393	49	10	 	 	SPACE
bracis-28393	50	1	3	3	NUM
bracis-28393	50	2	reviews	review	NOUN
bracis-28393	50	3	fundamental	fundamental	ADJ
bracis-28393	50	4	related	related	ADJ
bracis-28393	50	5	concepts	concept	NOUN
bracis-28393	50	6	;	;	PUNCT
bracis-28393	50	7	results	result	NOUN
bracis-28393	50	8	are	be	AUX
bracis-28393	50	9	presented	present	VERB
bracis-28393	50	10	and	and	CCONJ
bracis-28393	50	11	discussed	discuss	VERB
bracis-28393	50	12	in	in	ADP
bracis-28393	50	13	sect	sect	NOUN
bracis-28393	50	14	.	.	PUNCT
bracis-28393	50	15	 	 	SPACE
bracis-28393	51	1	4	4	NUM
bracis-28393	51	2	;	;	PUNCT
bracis-28393	51	3	finally	finally	ADV
bracis-28393	51	4	,	,	PUNCT
bracis-28393	51	5	sect	sect	NOUN
bracis-28393	51	6	.	.	PUNCT
bracis-28393	51	7	 	 	SPACE
bracis-28393	52	1	5	5	NUM
bracis-28393	52	2	presents	present	VERB
bracis-28393	52	3	conclusions	conclusion	NOUN
bracis-28393	52	4	and	and	CCONJ
bracis-28393	52	5	future	future	ADJ
bracis-28393	52	6	works	work	NOUN
bracis-28393	52	7	.	.	PUNCT
bracis-28393	53	1	2	2	NUM
bracis-28393	53	2	related	relate	VERB
bracis-28393	53	3	works	work	NOUN
bracis-28393	53	4	recurrent	recurrent	ADJ
bracis-28393	53	5	neural	neural	ADJ
bracis-28393	53	6	networks	network	NOUN
bracis-28393	53	7	(	(	PUNCT
bracis-28393	53	8	rnn	rnn	PROPN
bracis-28393	53	9	)	)	PUNCT
bracis-28393	53	10	were	be	AUX
bracis-28393	53	11	applied	apply	VERB
bracis-28393	53	12	to	to	PART
bracis-28393	53	13	learn	learn	VERB
bracis-28393	53	14	intrinsic	intrinsic	ADJ
bracis-28393	53	15	molecules	molecule	NOUN
bracis-28393	53	16	rules	rule	NOUN
bracis-28393	53	17	 	 	SPACE
bracis-28393	54	1	[	[	X
bracis-28393	54	2	5	5	NUM
bracis-28393	54	3	]	]	PUNCT
bracis-28393	54	4	,	,	PUNCT
bracis-28393	54	5	comparing	compare	VERB
bracis-28393	54	6	distributions	distribution	NOUN
bracis-28393	54	7	of	of	ADP
bracis-28393	54	8	descriptors	descriptor	NOUN
bracis-28393	54	9	to	to	PART
bracis-28393	54	10	verify	verify	VERB
bracis-28393	54	11	if	if	SCONJ
bracis-28393	54	12	they	they	PRON
bracis-28393	54	13	were	be	AUX
bracis-28393	54	14	similar	similar	ADJ
bracis-28393	54	15	to	to	ADP
bracis-28393	54	16	existing	exist	VERB
bracis-28393	54	17	ones	one	NOUN
bracis-28393	54	18	.	.	PUNCT
bracis-28393	55	1	rnns	rnn	NOUN
bracis-28393	55	2	were	be	AUX
bracis-28393	55	3	also	also	ADV
bracis-28393	55	4	applied	apply	VERB
bracis-28393	55	5	to	to	PART
bracis-28393	55	6	generate	generate	VERB
bracis-28393	55	7	molecules	molecule	NOUN
bracis-28393	55	8	from	from	ADP
bracis-28393	55	9	scratch	scratch	NOUN
bracis-28393	55	10	and	and	CCONJ
bracis-28393	55	11	from	from	ADP
bracis-28393	55	12	scaffolds	scaffold	NOUN
bracis-28393	55	13	 	 	SPACE
bracis-28393	56	1	[	[	X
bracis-28393	56	2	15	15	NUM
bracis-28393	56	3	]	]	PUNCT
bracis-28393	56	4	.	.	PUNCT
bracis-28393	57	1	fine	fine	ADJ
bracis-28393	57	2	tuning	tuning	NOUN
bracis-28393	57	3	was	be	AUX
bracis-28393	57	4	performed	perform	VERB
bracis-28393	57	5	in	in	ADP
bracis-28393	57	6	smaller	small	ADJ
bracis-28393	57	7	specific	specific	ADJ
bracis-28393	57	8	datasets	dataset	NOUN
bracis-28393	57	9	with	with	ADP
bracis-28393	57	10	molecules	molecule	NOUN
bracis-28393	57	11	with	with	ADP
bracis-28393	57	12	known	know	VERB
bracis-28393	57	13	biological	biological	ADJ
bracis-28393	57	14	targets	target	NOUN
bracis-28393	57	15	.	.	PUNCT
bracis-28393	58	1	principal	principal	ADJ
bracis-28393	58	2	component	component	NOUN
bracis-28393	58	3	analysis	analysis	NOUN
bracis-28393	58	4	was	be	AUX
bracis-28393	58	5	applied	apply	VERB
bracis-28393	58	6	to	to	ADP
bracis-28393	58	7	the	the	DET
bracis-28393	58	8	descriptors	descriptor	NOUN
bracis-28393	58	9	of	of	ADP
bracis-28393	58	10	the	the	DET
bracis-28393	58	11	training	training	NOUN
bracis-28393	58	12	data	datum	NOUN
bracis-28393	58	13	and	and	CCONJ
bracis-28393	58	14	the	the	DET
bracis-28393	58	15	generated	generate	VERB
bracis-28393	58	16	data	datum	NOUN
bracis-28393	58	17	,	,	PUNCT
bracis-28393	58	18	showing	show	VERB
bracis-28393	58	19	that	that	SCONJ
bracis-28393	58	20	the	the	DET
bracis-28393	58	21	distributions	distribution	NOUN
bracis-28393	58	22	were	be	AUX
bracis-28393	58	23	very	very	ADV
bracis-28393	58	24	close	close	ADJ
bracis-28393	58	25	.	.	PUNCT
bracis-28393	59	1	reinforcement	reinforcement	NOUN
bracis-28393	59	2	learning	learning	NOUN
bracis-28393	59	3	(	(	PUNCT
bracis-28393	59	4	rl	rl	NOUN
bracis-28393	59	5	)	)	PUNCT
bracis-28393	59	6	has	have	AUX
bracis-28393	59	7	been	be	AUX
bracis-28393	59	8	extensively	extensively	ADV
bracis-28393	59	9	investigated	investigate	VERB
bracis-28393	59	10	due	due	ADP
bracis-28393	59	11	to	to	ADP
bracis-28393	59	12	its	its	PRON
bracis-28393	59	13	potential	potential	ADJ
bracis-28393	59	14	applications	application	NOUN
bracis-28393	59	15	in	in	ADP
bracis-28393	59	16	drug	drug	NOUN
bracis-28393	59	17	discovery	discovery	NOUN
bracis-28393	59	18	.	.	PUNCT
bracis-28393	60	1	in	in	ADP
bracis-28393	60	2	a	a	DET
bracis-28393	60	3	recent	recent	ADJ
bracis-28393	60	4	study	study	NOUN
bracis-28393	60	5	,	,	PUNCT
bracis-28393	60	6	the	the	DET
bracis-28393	60	7	combination	combination	NOUN
bracis-28393	60	8	of	of	ADP
bracis-28393	60	9	rl	rl	NOUN
bracis-28393	60	10	and	and	CCONJ
bracis-28393	60	11	quantitative	quantitative	ADJ
bracis-28393	60	12	structure	structure	NOUN
bracis-28393	60	13	activity	activity	NOUN
bracis-28393	60	14	relationship	relationship	NOUN
bracis-28393	60	15	(	(	PUNCT
bracis-28393	60	16	qsar	qsar	NOUN
bracis-28393	60	17	)	)	PUNCT
bracis-28393	60	18	was	be	AUX
bracis-28393	60	19	explored	explore	VERB
bracis-28393	60	20	as	as	ADP
bracis-28393	60	21	a	a	DET
bracis-28393	60	22	reward	reward	NOUN
bracis-28393	60	23	function	function	NOUN
bracis-28393	60	24	for	for	ADP
bracis-28393	60	25	identifying	identify	VERB
bracis-28393	60	26	active	active	ADJ
bracis-28393	60	27	molecules	molecule	NOUN
bracis-28393	60	28	against	against	ADP
bracis-28393	60	29	the	the	DET
bracis-28393	60	30	dopamine	dopamine	NOUN
bracis-28393	60	31	receptor	receptor	NOUN
bracis-28393	60	32	type	type	NOUN
bracis-28393	60	33	2	2	NUM
bracis-28393	60	34	(	(	PUNCT
bracis-28393	60	35	drd2	drd2	NOUN
bracis-28393	60	36	)	)	PUNCT
bracis-28393	60	37	 	 	SPACE
bracis-28393	61	1	[	[	X
bracis-28393	61	2	24	24	NUM
bracis-28393	61	3	]	]	PUNCT
bracis-28393	61	4	.	.	PUNCT
bracis-28393	62	1	the	the	DET
bracis-28393	62	2	study	study	NOUN
bracis-28393	62	3	used	use	VERB
bracis-28393	62	4	rnn	rnn	PROPN
bracis-28393	62	5	and	and	CCONJ
bracis-28393	62	6	qsar	qsar	NOUN
bracis-28393	62	7	model	model	NOUN
bracis-28393	62	8	to	to	PART
bracis-28393	62	9	generate	generate	VERB
bracis-28393	62	10	structures	structure	NOUN
bracis-28393	62	11	.	.	PUNCT
bracis-28393	63	1	the	the	DET
bracis-28393	63	2	results	result	NOUN
bracis-28393	63	3	showed	show	VERB
bracis-28393	63	4	that	that	SCONJ
bracis-28393	63	5	more	more	ADJ
bracis-28393	63	6	than	than	ADP
bracis-28393	63	7	95	95	NUM
bracis-28393	63	8	%	%	NOUN
bracis-28393	63	9	of	of	ADP
bracis-28393	63	10	the	the	DET
bracis-28393	63	11	structures	structure	NOUN
bracis-28393	63	12	generated	generate	VERB
bracis-28393	63	13	were	be	AUX
bracis-28393	63	14	active	active	ADJ
bracis-28393	63	15	against	against	ADP
bracis-28393	63	16	drd2	drd2	PROPN
bracis-28393	63	17	,	,	PUNCT
bracis-28393	63	18	demonstrating	demonstrate	VERB
bracis-28393	63	19	the	the	DET
bracis-28393	63	20	potential	potential	NOUN
bracis-28393	63	21	of	of	ADP
bracis-28393	63	22	rl	rl	PROPN
bracis-28393	63	23	in	in	ADP
bracis-28393	63	24	drug	drug	NOUN
bracis-28393	63	25	discovery	discovery	NOUN
bracis-28393	63	26	.	.	PUNCT
bracis-28393	64	1	a	a	DET
bracis-28393	64	2	method	method	NOUN
bracis-28393	64	3	called	call	VERB
bracis-28393	64	4	organ	organ	NOUN
bracis-28393	64	5	combines	combine	NOUN
bracis-28393	64	6	generative	generative	ADJ
bracis-28393	64	7	adversarial	adversarial	ADJ
bracis-28393	64	8	networks	network	NOUN
bracis-28393	64	9	(	(	PUNCT
bracis-28393	64	10	gans	gan	NOUN
bracis-28393	64	11	)	)	PUNCT
bracis-28393	64	12	with	with	ADP
bracis-28393	64	13	high	high	ADJ
bracis-28393	64	14	quantitative	quantitative	ADJ
bracis-28393	64	15	estimate	estimate	NOUN
bracis-28393	64	16	of	of	ADP
bracis-28393	64	17	drug	drug	NOUN
bracis-28393	64	18	-	-	PUNCT
bracis-28393	64	19	likeness	likeness	NOUN
bracis-28393	64	20	(	(	PUNCT
bracis-28393	64	21	qed	qed	PROPN
bracis-28393	64	22	)	)	PUNCT
bracis-28393	64	23	 	 	SPACE
bracis-28393	65	1	[	[	X
bracis-28393	65	2	26	26	NUM
bracis-28393	65	3	]	]	PUNCT
bracis-28393	65	4	.	.	PUNCT
bracis-28393	66	1	it	it	PRON
bracis-28393	66	2	has	have	VERB
bracis-28393	66	3	three	three	NUM
bracis-28393	66	4	parts	part	NOUN
bracis-28393	66	5	:	:	PUNCT
bracis-28393	66	6	a	a	DET
bracis-28393	66	7	generator	generator	NOUN
bracis-28393	66	8	,	,	PUNCT
bracis-28393	66	9	a	a	DET
bracis-28393	66	10	discriminator	discriminator	NOUN
bracis-28393	66	11	,	,	PUNCT
bracis-28393	66	12	and	and	CCONJ
bracis-28393	66	13	qed	qed	PROPN
bracis-28393	66	14	with	with	ADP
bracis-28393	66	15	lipinski	lipinski	PROPN
bracis-28393	66	16	’s	’s	PART
bracis-28393	66	17	rule	rule	NOUN
bracis-28393	66	18	-	-	PUNCT
bracis-28393	66	19	of	of	ADP
bracis-28393	66	20	-	-	PUNCT
bracis-28393	66	21	five	five	NUM
bracis-28393	66	22	as	as	ADP
bracis-28393	66	23	reward	reward	NOUN
bracis-28393	66	24	function	function	NOUN
bracis-28393	66	25	.	.	PUNCT
bracis-28393	67	1	variational	variational	ADJ
bracis-28393	67	2	autoencoders	autoencoder	NOUN
bracis-28393	67	3	(	(	PUNCT
bracis-28393	67	4	vaes	vaes	ADJ
bracis-28393	67	5	)	)	PUNCT
bracis-28393	67	6	were	be	AUX
bracis-28393	67	7	also	also	ADV
bracis-28393	67	8	investigated	investigate	VERB
bracis-28393	67	9	 	 	SPACE
bracis-28393	68	1	[	[	X
bracis-28393	68	2	14	14	NUM
bracis-28393	68	3	]	]	SYM
bracis-28393	68	4	:	:	PUNCT
bracis-28393	68	5	i	i	NOUN
bracis-28393	68	6	)	)	PUNCT
bracis-28393	68	7	sampling	sample	VERB
bracis-28393	68	8	molecules	molecule	NOUN
bracis-28393	68	9	next	next	ADV
bracis-28393	68	10	to	to	ADP
bracis-28393	68	11	known	known	ADJ
bracis-28393	68	12	ones	one	NOUN
bracis-28393	68	13	;	;	PUNCT
bracis-28393	68	14	ii	ii	X
bracis-28393	68	15	)	)	PUNCT
bracis-28393	68	16	interpolating	interpolate	VERB
bracis-28393	68	17	points	point	NOUN
bracis-28393	68	18	from	from	ADP
bracis-28393	68	19	known	know	VERB
bracis-28393	68	20	molecules	molecule	NOUN
bracis-28393	68	21	and	and	CCONJ
bracis-28393	68	22	converting	convert	VERB
bracis-28393	68	23	them	they	PRON
bracis-28393	68	24	back	back	ADV
bracis-28393	68	25	;	;	PUNCT
bracis-28393	68	26	iii	iii	X
bracis-28393	68	27	)	)	PUNCT
bracis-28393	68	28	using	use	VERB
bracis-28393	68	29	a	a	DET
bracis-28393	68	30	property	property	NOUN
bracis-28393	68	31	predictor	predictor	NOUN
bracis-28393	68	32	to	to	PART
bracis-28393	68	33	search	search	VERB
bracis-28393	68	34	optimal	optimal	ADJ
bracis-28393	68	35	regions	region	NOUN
bracis-28393	68	36	,	,	PUNCT
bracis-28393	68	37	converting	convert	VERB
bracis-28393	68	38	points	point	NOUN
bracis-28393	68	39	with	with	ADP
bracis-28393	68	40	high	high	ADJ
bracis-28393	68	41	values	value	NOUN
bracis-28393	68	42	into	into	ADP
bracis-28393	68	43	molecules	molecule	NOUN
bracis-28393	68	44	.	.	PUNCT
bracis-28393	69	1	the	the	DET
bracis-28393	69	2	first	first	ADJ
bracis-28393	69	3	approach	approach	NOUN
bracis-28393	69	4	chooses	choose	VERB
bracis-28393	69	5	a	a	DET
bracis-28393	69	6	molecule	molecule	NOUN
bracis-28393	69	7	as	as	ADP
bracis-28393	69	8	reference	reference	NOUN
bracis-28393	69	9	and	and	CCONJ
bracis-28393	69	10	samples	sample	NOUN
bracis-28393	69	11	points	point	NOUN
bracis-28393	69	12	around	around	ADP
bracis-28393	69	13	it	it	PRON
bracis-28393	69	14	.	.	PUNCT
bracis-28393	70	1	the	the	DET
bracis-28393	70	2	second	second	ADJ
bracis-28393	70	3	chooses	choose	VERB
bracis-28393	70	4	two	two	NUM
bracis-28393	70	5	molecules	molecule	NOUN
bracis-28393	70	6	as	as	ADP
bracis-28393	70	7	references	reference	NOUN
bracis-28393	70	8	,	,	PUNCT
bracis-28393	70	9	smoothly	smoothly	ADV
bracis-28393	70	10	interpolating	interpolate	VERB
bracis-28393	70	11	molecules	molecule	NOUN
bracis-28393	70	12	similar	similar	ADJ
bracis-28393	70	13	to	to	ADP
bracis-28393	70	14	them	they	PRON
bracis-28393	70	15	.	.	PUNCT
bracis-28393	71	1	the	the	DET
bracis-28393	71	2	third	third	ADJ
bracis-28393	71	3	approach	approach	NOUN
bracis-28393	71	4	showed	show	VERB
bracis-28393	71	5	that	that	SCONJ
bracis-28393	71	6	vaes	vaes	NOUN
bracis-28393	71	7	trained	train	VERB
bracis-28393	71	8	with	with	ADP
bracis-28393	71	9	the	the	DET
bracis-28393	71	10	property	property	NOUN
bracis-28393	71	11	predictor	predictor	NOUN
bracis-28393	71	12	led	lead	VERB
bracis-28393	71	13	to	to	ADP
bracis-28393	71	14	regions	region	NOUN
bracis-28393	71	15	where	where	SCONJ
bracis-28393	71	16	the	the	DET
bracis-28393	71	17	chosen	choose	VERB
bracis-28393	71	18	property	property	NOUN
bracis-28393	71	19	is	be	AUX
bracis-28393	71	20	 	 	SPACE
bracis-28393	71	21	maximized	maximize	VERB
bracis-28393	71	22	.	.	PUNCT
bracis-28393	72	1	adversarial	adversarial	ADJ
bracis-28393	72	2	autoencoders	autoencoder	NOUN
bracis-28393	72	3	(	(	PUNCT
bracis-28393	72	4	aaes	aaes	PROPN
bracis-28393	72	5	)	)	PUNCT
bracis-28393	72	6	 	 	SPACE
bracis-28393	73	1	[	[	X
bracis-28393	73	2	17	17	NUM
bracis-28393	73	3	]	]	PUNCT
bracis-28393	73	4	were	be	AUX
bracis-28393	73	5	compared	compare	VERB
bracis-28393	73	6	with	with	ADP
bracis-28393	73	7	vaes	vaes	NOUN
bracis-28393	73	8	,	,	PUNCT
bracis-28393	73	9	showing	show	VERB
bracis-28393	73	10	that	that	PRON
bracis-28393	73	11	vaes	vaes	NOUN
bracis-28393	73	12	have	have	VERB
bracis-28393	73	13	a	a	DET
bracis-28393	73	14	greater	great	ADJ
bracis-28393	73	15	coverage	coverage	NOUN
bracis-28393	73	16	.	.	PUNCT
bracis-28393	74	1	allowing	allow	VERB
bracis-28393	74	2	to	to	PART
bracis-28393	74	3	trade	trade	VERB
bracis-28393	74	4	-	-	PUNCT
bracis-28393	74	5	off	off	NOUN
bracis-28393	74	6	between	between	ADP
bracis-28393	74	7	coverage	coverage	NOUN
bracis-28393	74	8	of	of	ADP
bracis-28393	74	9	the	the	DET
bracis-28393	74	10	original	original	ADJ
bracis-28393	74	11	dataset	dataset	NOUN
bracis-28393	74	12	with	with	ADP
bracis-28393	74	13	generated	generate	VERB
bracis-28393	74	14	samples	sample	NOUN
bracis-28393	74	15	and	and	CCONJ
bracis-28393	74	16	reconstruction	reconstruction	NOUN
bracis-28393	74	17	quality	quality	NOUN
bracis-28393	74	18	,	,	PUNCT
bracis-28393	74	19	aaes	aae	NOUN
bracis-28393	74	20	obtained	obtain	VERB
bracis-28393	74	21	results	result	NOUN
bracis-28393	74	22	similar	similar	ADJ
bracis-28393	74	23	to	to	ADP
bracis-28393	74	24	vaes	vaes	VERB
bracis-28393	74	25	.	.	PUNCT
bracis-28393	75	1	graph	graph	VERB
bracis-28393	75	2	convolutional	convolutional	ADJ
bracis-28393	75	3	policy	policy	NOUN
bracis-28393	75	4	network	network	NOUN
bracis-28393	75	5	(	(	PUNCT
bracis-28393	75	6	gcpn	gcpn	NOUN
bracis-28393	75	7	)	)	PUNCT
bracis-28393	75	8	 	 	SPACE
bracis-28393	76	1	[	[	X
bracis-28393	76	2	34	34	NUM
bracis-28393	76	3	]	]	PUNCT
bracis-28393	76	4	used	use	VERB
bracis-28393	76	5	a	a	DET
bracis-28393	76	6	generation	generation	NOUN
bracis-28393	76	7	process	process	NOUN
bracis-28393	76	8	guided	guide	VERB
bracis-28393	76	9	towards	towards	ADP
bracis-28393	76	10	specified	specify	VERB
bracis-28393	76	11	desired	desire	VERB
bracis-28393	76	12	objectives	objective	NOUN
bracis-28393	76	13	,	,	PUNCT
bracis-28393	76	14	restricting	restrict	VERB
bracis-28393	76	15	the	the	DET
bracis-28393	76	16	output	output	NOUN
bracis-28393	76	17	space	space	NOUN
bracis-28393	76	18	based	base	VERB
bracis-28393	76	19	on	on	ADP
bracis-28393	76	20	underlying	underlie	VERB
bracis-28393	76	21	chemical	chemical	NOUN
bracis-28393	76	22	rules	rule	NOUN
bracis-28393	76	23	.	.	PUNCT
bracis-28393	77	1	for	for	ADP
bracis-28393	77	2	goal	goal	NOUN
bracis-28393	77	3	-	-	PUNCT
bracis-28393	77	4	directed	direct	VERB
bracis-28393	77	5	generation	generation	NOUN
bracis-28393	77	6	,	,	PUNCT
bracis-28393	77	7	graph	graph	NOUN
bracis-28393	77	8	representation	representation	NOUN
bracis-28393	77	9	,	,	PUNCT
bracis-28393	77	10	reinforcement	reinforcement	NOUN
bracis-28393	77	11	learning	learning	NOUN
bracis-28393	77	12	and	and	CCONJ
bracis-28393	77	13	adversarial	adversarial	ADJ
bracis-28393	77	14	training	training	NOUN
bracis-28393	77	15	were	be	AUX
bracis-28393	77	16	used	use	VERB
bracis-28393	77	17	,	,	PUNCT
bracis-28393	77	18	extended	extended	ADJ
bracis-28393	77	19	and	and	CCONJ
bracis-28393	77	20	combined	combine	VERB
bracis-28393	77	21	into	into	ADP
bracis-28393	77	22	an	an	DET
bracis-28393	77	23	unified	unified	ADJ
bracis-28393	77	24	framework	framework	NOUN
bracis-28393	77	25	.	.	PUNCT
bracis-28393	78	1	a	a	DET
bracis-28393	78	2	flow	flow	NOUN
bracis-28393	78	3	-	-	PUNCT
bracis-28393	78	4	based	base	VERB
bracis-28393	78	5	auto	auto	NOUN
bracis-28393	78	6	-	-	PUNCT
bracis-28393	78	7	regressive	regressive	ADJ
bracis-28393	78	8	model	model	NOUN
bracis-28393	78	9	(	(	PUNCT
bracis-28393	78	10	graphaf	graphaf	PROPN
bracis-28393	78	11	)	)	PUNCT
bracis-28393	78	12	was	be	AUX
bracis-28393	78	13	proposed	propose	VERB
bracis-28393	78	14	 	 	SPACE
bracis-28393	79	1	[	[	X
bracis-28393	79	2	27	27	NUM
bracis-28393	79	3	]	]	PUNCT
bracis-28393	79	4	,	,	PUNCT
bracis-28393	79	5	combining	combine	VERB
bracis-28393	79	6	auto	auto	NOUN
bracis-28393	79	7	regressing	regress	VERB
bracis-28393	79	8	flows	flow	VERB
bracis-28393	79	9	 	 	SPACE
bracis-28393	80	1	[	[	X
bracis-28393	80	2	25	25	NUM
bracis-28393	80	3	]	]	PUNCT
bracis-28393	80	4	and	and	CCONJ
bracis-28393	80	5	graph	graph	NOUN
bracis-28393	80	6	representation	representation	NOUN
bracis-28393	80	7	learning	learning	NOUN
bracis-28393	80	8	.	.	PUNCT
bracis-28393	81	1	motifs	motif	NOUN
bracis-28393	81	2	were	be	AUX
bracis-28393	81	3	also	also	ADV
bracis-28393	81	4	used	use	VERB
bracis-28393	81	5	 	 	SPACE
bracis-28393	81	6	[	[	X
bracis-28393	81	7	21	21	NUM
bracis-28393	81	8	]	]	PUNCT
bracis-28393	81	9	,	,	PUNCT
bracis-28393	81	10	which	which	PRON
bracis-28393	81	11	are	be	AUX
bracis-28393	81	12	fragments	fragment	NOUN
bracis-28393	81	13	of	of	ADP
bracis-28393	81	14	molecules	molecule	NOUN
bracis-28393	81	15	inferred	infer	VERB
bracis-28393	81	16	from	from	ADP
bracis-28393	81	17	data	data	PROPN
bracis-28393	81	18	.	.	PUNCT
bracis-28393	82	1	vaes	vaes	PROPN
bracis-28393	82	2	were	be	AUX
bracis-28393	82	3	extended	extend	VERB
bracis-28393	82	4	to	to	PART
bracis-28393	82	5	work	work	VERB
bracis-28393	82	6	with	with	ADP
bracis-28393	82	7	graph	graph	NOUN
bracis-28393	82	8	molecular	molecular	ADJ
bracis-28393	82	9	representation	representation	NOUN
bracis-28393	82	10	,	,	PUNCT
bracis-28393	82	11	and	and	CCONJ
bracis-28393	82	12	generated	generate	VERB
bracis-28393	82	13	molecules	molecule	NOUN
bracis-28393	82	14	including	include	VERB
bracis-28393	82	15	motifs	motif	NOUN
bracis-28393	82	16	,	,	PUNCT
bracis-28393	82	17	a	a	DET
bracis-28393	82	18	bond	bond	NOUN
bracis-28393	82	19	or	or	CCONJ
bracis-28393	82	20	a	a	DET
bracis-28393	82	21	atom	atom	NOUN
bracis-28393	82	22	per	per	ADP
bracis-28393	82	23	iteration	iteration	NOUN
bracis-28393	82	24	.	.	PUNCT
bracis-28393	83	1	the	the	DET
bracis-28393	83	2	proposal	proposal	NOUN
bracis-28393	83	3	,	,	PUNCT
bracis-28393	83	4	called	call	VERB
bracis-28393	83	5	moler	moler	NOUN
bracis-28393	83	6	(	(	PUNCT
bracis-28393	83	7	learning	learn	VERB
bracis-28393	83	8	to	to	PART
bracis-28393	83	9	extend	extend	VERB
bracis-28393	83	10	molecular	molecular	ADJ
bracis-28393	83	11	scaffolds	scaffold	NOUN
bracis-28393	83	12	with	with	ADP
bracis-28393	83	13	structural	structural	ADJ
bracis-28393	83	14	motif	motif	NOUN
bracis-28393	83	15	)	)	PUNCT
bracis-28393	83	16	,	,	PUNCT
bracis-28393	83	17	was	be	AUX
bracis-28393	83	18	argued	argue	VERB
bracis-28393	83	19	to	to	PART
bracis-28393	83	20	be	be	AUX
bracis-28393	83	21	faster	fast	ADJ
bracis-28393	83	22	than	than	ADP
bracis-28393	83	23	baseline	baseline	ADJ
bracis-28393	83	24	methods	method	NOUN
bracis-28393	83	25	.	.	PUNCT
bracis-28393	84	1	the	the	DET
bracis-28393	84	2	method	method	NOUN
bracis-28393	84	3	uses	use	VERB
bracis-28393	84	4	an	an	DET
bracis-28393	84	5	off	off	ADP
bracis-28393	84	6	-	-	PUNCT
bracis-28393	84	7	the	the	DET
bracis-28393	84	8	-	-	PUNCT
bracis-28393	84	9	shelf	shelf	NOUN
bracis-28393	84	10	molecular	molecular	ADJ
bracis-28393	84	11	optimization	optimization	NOUN
bracis-28393	84	12	,	,	PUNCT
bracis-28393	84	13	combining	combine	VERB
bracis-28393	84	14	state	state	NOUN
bracis-28393	84	15	-	-	PUNCT
bracis-28393	84	16	of	of	ADP
bracis-28393	84	17	-	-	PUNCT
bracis-28393	84	18	the	the	DET
bracis-28393	84	19	-	-	PUNCT
bracis-28393	84	20	art	art	NOUN
bracis-28393	84	21	methods	method	NOUN
bracis-28393	84	22	in	in	ADP
bracis-28393	84	23	unconstrained	unconstrained	ADJ
bracis-28393	84	24	optimization	optimization	NOUN
bracis-28393	84	25	.	.	PUNCT
bracis-28393	85	1	from	from	ADP
bracis-28393	85	2	the	the	DET
bracis-28393	85	3	reviewed	review	VERB
bracis-28393	85	4	works	work	NOUN
bracis-28393	85	5	,	,	PUNCT
bracis-28393	85	6	we	we	PRON
bracis-28393	85	7	generated	generate	VERB
bracis-28393	85	8	molecules	molecule	NOUN
bracis-28393	85	9	with	with	ADP
bracis-28393	85	10	the	the	DET
bracis-28393	85	11	following	follow	VERB
bracis-28393	85	12	methods	method	NOUN
bracis-28393	85	13	:	:	PUNCT
bracis-28393	85	14	vae	vae	PROPN
bracis-28393	85	15	 	 	SPACE
bracis-28393	86	1	[	[	X
bracis-28393	86	2	14	14	NUM
bracis-28393	86	3	]	]	PUNCT
bracis-28393	86	4	,	,	PUNCT
bracis-28393	86	5	organ	organ	VERB
bracis-28393	86	6	 	 	SPACE
bracis-28393	87	1	[	[	X
bracis-28393	87	2	26	26	NUM
bracis-28393	87	3	]	]	PUNCT
bracis-28393	87	4	,	,	PUNCT
bracis-28393	87	5	aae	aae	PROPN
bracis-28393	87	6	 	 	SPACE
bracis-28393	88	1	[	[	X
bracis-28393	88	2	17	17	NUM
bracis-28393	88	3	]	]	PUNCT
bracis-28393	88	4	,	,	PUNCT
bracis-28393	88	5	moler	moler	NOUN
bracis-28393	88	6	 	 	SPACE
bracis-28393	89	1	[	[	X
bracis-28393	89	2	21	21	NUM
bracis-28393	89	3	]	]	PUNCT
bracis-28393	89	4	,	,	PUNCT
bracis-28393	89	5	gcpn	gcpn	NOUN
bracis-28393	89	6	 	 	SPACE
bracis-28393	90	1	[	[	X
bracis-28393	90	2	34	34	NUM
bracis-28393	90	3	]	]	PUNCT
bracis-28393	90	4	and	and	CCONJ
bracis-28393	90	5	 	 	SPACE
bracis-28393	90	6	graphaf	graphaf	NOUN
bracis-28393	90	7	 	 	SPACE
bracis-28393	91	1	[	[	X
bracis-28393	91	2	27	27	NUM
bracis-28393	91	3	]	]	PUNCT
bracis-28393	91	4	.	.	PUNCT
bracis-28393	91	5	3	3	NUM
bracis-28393	91	6	methodology	methodology	NOUN
bracis-28393	91	7	this	this	DET
bracis-28393	91	8	section	section	NOUN
bracis-28393	91	9	presents	present	VERB
bracis-28393	91	10	concepts	concept	NOUN
bracis-28393	91	11	,	,	PUNCT
bracis-28393	91	12	algorithms	algorithm	NOUN
bracis-28393	91	13	and	and	CCONJ
bracis-28393	91	14	data	datum	NOUN
bracis-28393	91	15	used	use	VERB
bracis-28393	91	16	in	in	ADP
bracis-28393	91	17	our	our	PRON
bracis-28393	91	18	experiments	experiment	NOUN
bracis-28393	91	19	.	.	PUNCT
bracis-28393	92	1	section	section	NOUN
bracis-28393	92	2	 	 	SPACE
bracis-28393	92	3	3.1	3.1	NUM
bracis-28393	92	4	introduces	introduce	NOUN
bracis-28393	92	5	the	the	DET
bracis-28393	92	6	concepts	concept	NOUN
bracis-28393	92	7	of	of	ADP
bracis-28393	92	8	molecules	molecule	NOUN
bracis-28393	92	9	properties	property	NOUN
bracis-28393	92	10	and	and	CCONJ
bracis-28393	92	11	sect	sect	NOUN
bracis-28393	92	12	.	.	PUNCT
bracis-28393	92	13	 	 	SPACE
bracis-28393	93	1	3.2	3.2	NUM
bracis-28393	93	2	presents	present	VERB
bracis-28393	93	3	three	three	NUM
bracis-28393	93	4	molecular	molecular	ADJ
bracis-28393	93	5	representations	representation	NOUN
bracis-28393	93	6	used	use	VERB
bracis-28393	93	7	in	in	ADP
bracis-28393	93	8	our	our	PRON
bracis-28393	93	9	experiments	experiment	NOUN
bracis-28393	93	10	.	.	PUNCT
bracis-28393	94	1	the	the	DET
bracis-28393	94	2	gt4sd	gt4sd	PROPN
bracis-28393	94	3	library	library	NOUN
bracis-28393	94	4	and	and	CCONJ
bracis-28393	94	5	the	the	DET
bracis-28393	94	6	clus	clus	ADJ
bracis-28393	94	7	system	system	NOUN
bracis-28393	94	8	,	,	PUNCT
bracis-28393	94	9	used	use	VERB
bracis-28393	94	10	to	to	PART
bracis-28393	94	11	generate	generate	VERB
bracis-28393	94	12	and	and	CCONJ
bracis-28393	94	13	classify	classify	VERB
bracis-28393	94	14	molecules	molecule	NOUN
bracis-28393	94	15	,	,	PUNCT
bracis-28393	94	16	are	be	AUX
bracis-28393	94	17	described	describe	VERB
bracis-28393	94	18	in	in	ADP
bracis-28393	94	19	sects	sect	NOUN
bracis-28393	94	20	.	.	PUNCT
bracis-28393	94	21	 	 	SPACE
bracis-28393	95	1	3.3	3.3	NUM
bracis-28393	95	2	and	and	CCONJ
bracis-28393	95	3	 	 	SPACE
bracis-28393	95	4	3.4	3.4	NUM
bracis-28393	95	5	.	.	PUNCT
bracis-28393	96	1	section	section	NOUN
bracis-28393	96	2	 	 	SPACE
bracis-28393	96	3	3.5	3.5	NUM
bracis-28393	96	4	provides	provide	VERB
bracis-28393	96	5	information	information	NOUN
bracis-28393	96	6	about	about	ADP
bracis-28393	96	7	the	the	DET
bracis-28393	96	8	chebi	chebi	NOUN
bracis-28393	96	9	taxonomy	taxonomy	NOUN
bracis-28393	96	10	,	,	PUNCT
bracis-28393	96	11	used	use	VERB
bracis-28393	96	12	to	to	PART
bracis-28393	96	13	train	train	VERB
bracis-28393	96	14	our	our	PRON
bracis-28393	96	15	classifier	classifier	NOUN
bracis-28393	96	16	and	and	CCONJ
bracis-28393	96	17	validate	validate	VERB
bracis-28393	96	18	molecules	molecule	NOUN
bracis-28393	96	19	.	.	PUNCT
bracis-28393	97	1	the	the	DET
bracis-28393	97	2	next	next	ADJ
bracis-28393	97	3	two	two	NUM
bracis-28393	97	4	sections	section	NOUN
bracis-28393	97	5	present	present	ADJ
bracis-28393	97	6	metrics	metric	NOUN
bracis-28393	97	7	used	use	VERB
bracis-28393	97	8	to	to	PART
bracis-28393	97	9	compare	compare	VERB
bracis-28393	97	10	datasets	dataset	NOUN
bracis-28393	97	11	of	of	ADP
bracis-28393	97	12	molecules	molecule	NOUN
bracis-28393	97	13	.	.	PUNCT
bracis-28393	98	1	section	section	NOUN
bracis-28393	98	2	 	 	SPACE
bracis-28393	98	3	3.6	3.6	NUM
bracis-28393	98	4	describes	describe	VERB
bracis-28393	98	5	the	the	DET
bracis-28393	98	6	internal	internal	ADJ
bracis-28393	98	7	and	and	CCONJ
bracis-28393	98	8	external	external	ADJ
bracis-28393	98	9	diversity	diversity	NOUN
bracis-28393	98	10	measures	measure	NOUN
bracis-28393	98	11	,	,	PUNCT
bracis-28393	98	12	while	while	SCONJ
bracis-28393	98	13	sect	sect	NOUN
bracis-28393	98	14	.	.	PUNCT
bracis-28393	98	15	 	 	SPACE
bracis-28393	98	16	3.7	3.7	NUM
bracis-28393	98	17	explains	explain	VERB
bracis-28393	98	18	our	our	PRON
bracis-28393	98	19	proposed	propose	VERB
bracis-28393	98	20	hierarchical	hierarchical	ADJ
bracis-28393	98	21	distance	distance	NOUN
bracis-28393	98	22	.	.	PUNCT
bracis-28393	99	1	section	section	NOUN
bracis-28393	99	2	 	 	SPACE
bracis-28393	99	3	3.8	3.8	NUM
bracis-28393	99	4	presents	present	VERB
bracis-28393	99	5	an	an	DET
bracis-28393	99	6	overview	overview	NOUN
bracis-28393	99	7	of	of	ADP
bracis-28393	99	8	our	our	PRON
bracis-28393	99	9	methodology	methodology	NOUN
bracis-28393	99	10	.	.	PUNCT
bracis-28393	100	1	3.1	3.1	NUM
bracis-28393	100	2	molecules	molecule	NOUN
bracis-28393	100	3	properties	property	NOUN
bracis-28393	100	4	each	each	DET
bracis-28393	100	5	molecule	molecule	NOUN
bracis-28393	100	6	has	have	VERB
bracis-28393	100	7	i	i	PRON
bracis-28393	100	8	)	)	PUNCT
bracis-28393	100	9	its	its	PRON
bracis-28393	100	10	own	own	ADJ
bracis-28393	100	11	structure	structure	NOUN
bracis-28393	100	12	,	,	PUNCT
bracis-28393	100	13	i.e.	i.e.	X
bracis-28393	100	14	,	,	PUNCT
bracis-28393	100	15	how	how	SCONJ
bracis-28393	100	16	its	its	PRON
bracis-28393	100	17	atoms	atom	NOUN
bracis-28393	100	18	are	be	AUX
bracis-28393	100	19	organized	organize	VERB
bracis-28393	100	20	;	;	PUNCT
bracis-28393	100	21	ii	ii	X
bracis-28393	100	22	)	)	PUNCT
bracis-28393	100	23	its	its	PRON
bracis-28393	100	24	physical	physical	ADJ
bracis-28393	100	25	properties	property	NOUN
bracis-28393	100	26	(	(	PUNCT
bracis-28393	100	27	descriptors	descriptor	NOUN
bracis-28393	100	28	)	)	PUNCT
bracis-28393	100	29	,	,	PUNCT
bracis-28393	100	30	such	such	ADJ
bracis-28393	100	31	as	as	ADP
bracis-28393	100	32	its	its	PRON
bracis-28393	100	33	weight	weight	NOUN
bracis-28393	100	34	and	and	CCONJ
bracis-28393	100	35	solubility	solubility	NOUN
bracis-28393	100	36	;	;	PUNCT
bracis-28393	100	37	and	and	CCONJ
bracis-28393	100	38	iii	iii	X
bracis-28393	100	39	)	)	PUNCT
bracis-28393	100	40	its	its	PRON
bracis-28393	100	41	biological	biological	ADJ
bracis-28393	100	42	properties	property	NOUN
bracis-28393	100	43	,	,	PUNCT
bracis-28393	100	44	related	relate	VERB
bracis-28393	100	45	to	to	ADP
bracis-28393	100	46	effects	effect	NOUN
bracis-28393	100	47	in	in	ADP
bracis-28393	100	48	biological	biological	ADJ
bracis-28393	100	49	targets	target	NOUN
bracis-28393	100	50	 	 	SPACE
bracis-28393	101	1	[	[	X
bracis-28393	101	2	4	4	NUM
bracis-28393	101	3	]	]	PUNCT
bracis-28393	101	4	.	.	PUNCT
bracis-28393	102	1	cheminformatics	cheminformatic	NOUN
bracis-28393	102	2	tries	try	VERB
bracis-28393	102	3	to	to	PART
bracis-28393	102	4	predict	predict	VERB
bracis-28393	102	5	molecules	molecule	NOUN
bracis-28393	102	6	physical	physical	ADJ
bracis-28393	102	7	properties	property	NOUN
bracis-28393	102	8	using	use	VERB
bracis-28393	102	9	their	their	PRON
bracis-28393	102	10	chemical	chemical	NOUN
bracis-28393	102	11	structure	structure	NOUN
bracis-28393	102	12	,	,	PUNCT
bracis-28393	102	13	and	and	CCONJ
bracis-28393	102	14	to	to	PART
bracis-28393	102	15	predict	predict	VERB
bracis-28393	102	16	biological	biological	ADJ
bracis-28393	102	17	targets	target	NOUN
bracis-28393	102	18	using	use	VERB
bracis-28393	102	19	known	know	VERB
bracis-28393	102	20	properties	property	NOUN
bracis-28393	102	21	 	 	SPACE
bracis-28393	103	1	[	[	X
bracis-28393	103	2	31	31	NUM
bracis-28393	103	3	]	]	PUNCT
bracis-28393	103	4	.	.	PUNCT
bracis-28393	104	1	although	although	SCONJ
bracis-28393	104	2	we	we	PRON
bracis-28393	104	3	can	can	AUX
bracis-28393	104	4	not	not	PART
bracis-28393	104	5	say	say	VERB
bracis-28393	104	6	for	for	ADP
bracis-28393	104	7	sure	sure	ADJ
bracis-28393	104	8	if	if	SCONJ
bracis-28393	104	9	a	a	DET
bracis-28393	104	10	molecule	molecule	NOUN
bracis-28393	104	11	has	have	VERB
bracis-28393	104	12	pharmaceutic	pharmaceutic	ADJ
bracis-28393	104	13	characteristics	characteristic	NOUN
bracis-28393	104	14	,	,	PUNCT
bracis-28393	104	15	we	we	PRON
bracis-28393	104	16	can	can	AUX
bracis-28393	104	17	observe	observe	VERB
bracis-28393	104	18	physicochemical	physicochemical	ADJ
bracis-28393	104	19	and	and	CCONJ
bracis-28393	104	20	structural	structural	ADJ
bracis-28393	104	21	properties	property	NOUN
bracis-28393	104	22	within	within	ADP
bracis-28393	104	23	certain	certain	ADJ
bracis-28393	104	24	ranges	range	NOUN
bracis-28393	104	25	.	.	PUNCT
bracis-28393	105	1	over	over	ADP
bracis-28393	105	2	90	90	NUM
bracis-28393	105	3	%	%	NOUN
bracis-28393	105	4	of	of	ADP
bracis-28393	105	5	molecules	molecule	NOUN
bracis-28393	105	6	that	that	PRON
bracis-28393	105	7	reach	reach	VERB
bracis-28393	105	8	the	the	DET
bracis-28393	105	9	phase	phase	NOUN
bracis-28393	105	10	ii	ii	PROPN
bracis-28393	105	11	clinical	clinical	ADJ
bracis-28393	105	12	status	status	NOUN
bracis-28393	105	13	have	have	VERB
bracis-28393	105	14	four	four	NUM
bracis-28393	105	15	properties	property	NOUN
bracis-28393	105	16	:	:	PUNCT
bracis-28393	105	17	i	i	NOUN
bracis-28393	105	18	)	)	PUNCT
bracis-28393	105	19	mass	mass	VERB
bracis-28393	105	20	lower	low	ADJ
bracis-28393	105	21	than	than	ADP
bracis-28393	105	22	500	500	NUM
bracis-28393	105	23	;	;	PUNCT
bracis-28393	105	24	ii	ii	X
bracis-28393	105	25	)	)	PUNCT
bracis-28393	105	26	logp	logp	NOUN
bracis-28393	105	27	lower	low	ADJ
bracis-28393	105	28	than	than	ADP
bracis-28393	105	29	5	5	NUM
bracis-28393	105	30	;	;	PUNCT
bracis-28393	105	31	iii	iii	X
bracis-28393	105	32	)	)	PUNCT
bracis-28393	105	33	number	number	NOUN
bracis-28393	105	34	of	of	ADP
bracis-28393	105	35	hydrogen	hydrogen	NOUN
bracis-28393	105	36	bond	bond	NOUN
bracis-28393	105	37	donors	donor	NOUN
bracis-28393	105	38	lower	low	ADJ
bracis-28393	105	39	than	than	ADP
bracis-28393	105	40	5	5	NUM
bracis-28393	105	41	;	;	PUNCT
bracis-28393	105	42	and	and	CCONJ
bracis-28393	105	43	iv	iv	X
bracis-28393	105	44	)	)	PUNCT
bracis-28393	105	45	number	number	NOUN
bracis-28393	105	46	of	of	ADP
bracis-28393	105	47	hydrogen	hydrogen	NOUN
bracis-28393	105	48	bond	bond	NOUN
bracis-28393	105	49	receptors	receptor	NOUN
bracis-28393	105	50	lower	low	ADJ
bracis-28393	105	51	than	than	ADP
bracis-28393	105	52	10	10	NUM
bracis-28393	105	53	.	.	PUNCT
bracis-28393	106	1	a	a	DET
bracis-28393	106	2	molecule	molecule	NOUN
bracis-28393	106	3	satisfying	satisfy	VERB
bracis-28393	106	4	these	these	DET
bracis-28393	106	5	restrictions	restriction	NOUN
bracis-28393	106	6	is	be	AUX
bracis-28393	106	7	a	a	DET
bracis-28393	106	8	strong	strong	ADJ
bracis-28393	106	9	candidate	candidate	NOUN
bracis-28393	106	10	to	to	PART
bracis-28393	106	11	be	be	AUX
bracis-28393	106	12	a	a	DET
bracis-28393	106	13	drug	drug	NOUN
bracis-28393	106	14	.	.	PUNCT
bracis-28393	107	1	although	although	SCONJ
bracis-28393	107	2	these	these	PRON
bracis-28393	107	3	are	be	AUX
bracis-28393	107	4	not	not	PART
bracis-28393	107	5	the	the	DET
bracis-28393	107	6	only	only	ADJ
bracis-28393	107	7	properties	property	NOUN
bracis-28393	107	8	for	for	ADP
bracis-28393	107	9	the	the	DET
bracis-28393	107	10	molecule	molecule	NOUN
bracis-28393	107	11	to	to	PART
bracis-28393	107	12	be	be	AUX
bracis-28393	107	13	a	a	DET
bracis-28393	107	14	drug	drug	NOUN
bracis-28393	107	15	,	,	PUNCT
bracis-28393	107	16	they	they	PRON
bracis-28393	107	17	have	have	AUX
bracis-28393	107	18	shown	show	VERB
bracis-28393	107	19	to	to	PART
bracis-28393	107	20	be	be	AUX
bracis-28393	107	21	very	very	ADV
bracis-28393	107	22	influential	influential	ADJ
bracis-28393	107	23	,	,	PUNCT
bracis-28393	107	24	and	and	CCONJ
bracis-28393	107	25	are	be	AUX
bracis-28393	107	26	known	know	VERB
bracis-28393	107	27	as	as	ADP
bracis-28393	107	28	rule	rule	NOUN
bracis-28393	107	29	of	of	ADP
bracis-28393	107	30	five	five	NUM
bracis-28393	107	31	(	(	PUNCT
bracis-28393	107	32	ro5	ro5	NOUN
bracis-28393	107	33	)	)	PUNCT
bracis-28393	107	34	(	(	PUNCT
bracis-28393	107	35	or	or	CCONJ
bracis-28393	107	36	lipinski	lipinski	PROPN
bracis-28393	107	37	rule	rule	NOUN
bracis-28393	107	38	)	)	PUNCT
bracis-28393	107	39	 	 	SPACE
bracis-28393	108	1	[	[	X
bracis-28393	108	2	19	19	NUM
bracis-28393	108	3	]	]	PUNCT
bracis-28393	108	4	.	.	PUNCT
bracis-28393	109	1	even	even	ADV
bracis-28393	109	2	though	though	SCONJ
bracis-28393	109	3	the	the	DET
bracis-28393	109	4	ro5	ro5	NOUN
bracis-28393	109	5	is	be	AUX
bracis-28393	109	6	predictive	predictive	ADJ
bracis-28393	109	7	of	of	ADP
bracis-28393	109	8	oral	oral	ADJ
bracis-28393	109	9	bioavailability	bioavailability	NOUN
bracis-28393	109	10	,	,	PUNCT
bracis-28393	109	11	16	16	NUM
bracis-28393	109	12	%	%	NOUN
bracis-28393	109	13	of	of	ADP
bracis-28393	109	14	oral	oral	ADJ
bracis-28393	109	15	drugs	drug	NOUN
bracis-28393	109	16	violate	violate	VERB
bracis-28393	109	17	at	at	ADV
bracis-28393	109	18	least	least	ADV
bracis-28393	109	19	one	one	NUM
bracis-28393	109	20	of	of	ADP
bracis-28393	109	21	the	the	DET
bracis-28393	109	22	criteria	criterion	NOUN
bracis-28393	109	23	and	and	CCONJ
bracis-28393	109	24	6	6	NUM
bracis-28393	109	25	%	%	NOUN
bracis-28393	109	26	fail	fail	NOUN
bracis-28393	109	27	on	on	ADP
bracis-28393	109	28	two	two	NUM
bracis-28393	109	29	or	or	CCONJ
bracis-28393	109	30	more	more	ADJ
bracis-28393	109	31	.	.	PUNCT
bracis-28393	110	1	an	an	DET
bracis-28393	110	2	important	important	ADJ
bracis-28393	110	3	estimated	estimate	VERB
bracis-28393	110	4	molecule	molecule	NOUN
bracis-28393	110	5	property	property	NOUN
bracis-28393	110	6	is	be	AUX
bracis-28393	110	7	the	the	DET
bracis-28393	110	8	quantitative	quantitative	ADJ
bracis-28393	110	9	estimate	estimate	NOUN
bracis-28393	110	10	of	of	ADP
bracis-28393	110	11	drug	drug	NOUN
bracis-28393	110	12	-	-	PUNCT
bracis-28393	110	13	likeness	likeness	NOUN
bracis-28393	110	14	(	(	PUNCT
bracis-28393	110	15	qed	qed	PROPN
bracis-28393	110	16	)	)	PUNCT
bracis-28393	110	17	,	,	PUNCT
bracis-28393	110	18	which	which	PRON
bracis-28393	110	19	is	be	AUX
bracis-28393	110	20	used	use	VERB
bracis-28393	110	21	to	to	PART
bracis-28393	110	22	assess	assess	VERB
bracis-28393	110	23	molecular	molecular	ADJ
bracis-28393	110	24	target	target	NOUN
bracis-28393	110	25	druggability	druggability	NOUN
bracis-28393	110	26	by	by	ADP
bracis-28393	110	27	prioritizing	prioritize	VERB
bracis-28393	110	28	bioactive	bioactive	ADJ
bracis-28393	110	29	compounds	compound	NOUN
bracis-28393	110	30	,	,	PUNCT
bracis-28393	110	31	directing	direct	VERB
bracis-28393	110	32	the	the	DET
bracis-28393	110	33	tests	test	NOUN
bracis-28393	110	34	to	to	ADP
bracis-28393	110	35	most	most	ADV
bracis-28393	110	36	promising	promising	ADJ
bracis-28393	110	37	molecules	molecule	NOUN
bracis-28393	110	38	 	 	SPACE
bracis-28393	111	1	[	[	X
bracis-28393	111	2	4	4	NUM
bracis-28393	111	3	]	]	PUNCT
bracis-28393	111	4	.	.	PUNCT
bracis-28393	112	1	quantitative	quantitative	ADJ
bracis-28393	112	2	structure	structure	NOUN
bracis-28393	112	3	activity	activity	NOUN
bracis-28393	112	4	relationship	relationship	NOUN
bracis-28393	112	5	(	(	PUNCT
bracis-28393	112	6	qsar	qsar	NOUN
bracis-28393	112	7	)	)	PUNCT
bracis-28393	112	8	 	 	SPACE
bracis-28393	113	1	[	[	X
bracis-28393	113	2	23	23	NUM
bracis-28393	113	3	]	]	PUNCT
bracis-28393	113	4	indicates	indicate	VERB
bracis-28393	113	5	how	how	SCONJ
bracis-28393	113	6	a	a	DET
bracis-28393	113	7	chemical	chemical	NOUN
bracis-28393	113	8	compound	compound	NOUN
bracis-28393	113	9	interacts	interact	VERB
bracis-28393	113	10	with	with	ADP
bracis-28393	113	11	biological	biological	ADJ
bracis-28393	113	12	targets	target	NOUN
bracis-28393	113	13	.	.	PUNCT
bracis-28393	114	1	it	it	PRON
bracis-28393	114	2	can	can	AUX
bracis-28393	114	3	be	be	AUX
bracis-28393	114	4	used	use	VERB
bracis-28393	114	5	as	as	ADP
bracis-28393	114	6	objective	objective	ADJ
bracis-28393	114	7	function	function	NOUN
bracis-28393	114	8	,	,	PUNCT
bracis-28393	114	9	helping	help	VERB
bracis-28393	114	10	to	to	PART
bracis-28393	114	11	predict	predict	VERB
bracis-28393	114	12	how	how	SCONJ
bracis-28393	114	13	promising	promise	VERB
bracis-28393	114	14	a	a	DET
bracis-28393	114	15	molecule	molecule	NOUN
bracis-28393	114	16	is	be	AUX
bracis-28393	114	17	to	to	PART
bracis-28393	114	18	be	be	AUX
bracis-28393	114	19	a	a	DET
bracis-28393	114	20	 	 	SPACE
bracis-28393	114	21	drug	drug	NOUN
bracis-28393	114	22	.	.	PUNCT
bracis-28393	115	1	in	in	ADP
bracis-28393	115	2	our	our	PRON
bracis-28393	115	3	experiments	experiment	NOUN
bracis-28393	115	4	,	,	PUNCT
bracis-28393	115	5	we	we	PRON
bracis-28393	115	6	trained	train	VERB
bracis-28393	115	7	a	a	DET
bracis-28393	115	8	hierarchical	hierarchical	ADJ
bracis-28393	115	9	multi	multi	ADJ
bracis-28393	115	10	-	-	ADJ
bracis-28393	115	11	label	label	ADJ
bracis-28393	115	12	classifier	classifier	NOUN
bracis-28393	115	13	using	use	VERB
bracis-28393	115	14	molecules	molecule	NOUN
bracis-28393	115	15	extracted	extract	VERB
bracis-28393	115	16	from	from	ADP
bracis-28393	115	17	the	the	DET
bracis-28393	115	18	chebi	chebi	NOUN
bracis-28393	115	19	database	database	NOUN
bracis-28393	115	20	,	,	PUNCT
bracis-28393	115	21	having	have	VERB
bracis-28393	115	22	as	as	SCONJ
bracis-28393	115	23	features	feature	VERB
bracis-28393	115	24	the	the	DET
bracis-28393	115	25	above	above	ADJ
bracis-28393	115	26	properties	property	NOUN
bracis-28393	115	27	and	and	CCONJ
bracis-28393	115	28	other	other	ADJ
bracis-28393	115	29	descriptors	descriptor	NOUN
bracis-28393	115	30	.	.	PUNCT
bracis-28393	116	1	these	these	DET
bracis-28393	116	2	same	same	ADJ
bracis-28393	116	3	features	feature	NOUN
bracis-28393	116	4	were	be	AUX
bracis-28393	116	5	extracted	extract	VERB
bracis-28393	116	6	from	from	ADP
bracis-28393	116	7	the	the	DET
bracis-28393	116	8	molecules	molecule	NOUN
bracis-28393	116	9	we	we	PRON
bracis-28393	116	10	generated	generate	VERB
bracis-28393	116	11	using	use	VERB
bracis-28393	116	12	cml	cml	PROPN
bracis-28393	116	13	.	.	PUNCT
bracis-28393	117	1	these	these	DET
bracis-28393	117	2	molecules	molecule	NOUN
bracis-28393	117	3	were	be	AUX
bracis-28393	117	4	then	then	ADV
bracis-28393	117	5	classified	classify	VERB
bracis-28393	117	6	using	use	VERB
bracis-28393	117	7	the	the	DET
bracis-28393	117	8	hierarchical	hierarchical	ADJ
bracis-28393	117	9	classifier	classifier	NOUN
bracis-28393	117	10	.	.	PUNCT
bracis-28393	118	1	since	since	SCONJ
bracis-28393	118	2	molecules	molecule	NOUN
bracis-28393	118	3	with	with	ADP
bracis-28393	118	4	similar	similar	ADJ
bracis-28393	118	5	functions	function	NOUN
bracis-28393	118	6	are	be	AUX
bracis-28393	118	7	close	close	ADJ
bracis-28393	118	8	in	in	ADP
bracis-28393	118	9	the	the	DET
bracis-28393	118	10	feature	feature	NOUN
bracis-28393	118	11	space	space	NOUN
bracis-28393	118	12	 	 	SPACE
bracis-28393	119	1	[	[	X
bracis-28393	119	2	31	31	NUM
bracis-28393	119	3	]	]	PUNCT
bracis-28393	119	4	,	,	PUNCT
bracis-28393	119	5	we	we	PRON
bracis-28393	119	6	evaluated	evaluate	VERB
bracis-28393	119	7	our	our	PRON
bracis-28393	119	8	generated	generate	VERB
bracis-28393	119	9	molecules	molecule	NOUN
bracis-28393	119	10	using	use	VERB
bracis-28393	119	11	similarity	similarity	NOUN
bracis-28393	119	12	measures	measure	NOUN
bracis-28393	119	13	,	,	PUNCT
bracis-28393	119	14	comparing	compare	VERB
bracis-28393	119	15	groups	group	NOUN
bracis-28393	119	16	of	of	ADP
bracis-28393	119	17	molecules	molecule	NOUN
bracis-28393	119	18	generated	generate	VERB
bracis-28393	119	19	by	by	ADP
bracis-28393	119	20	different	different	ADJ
bracis-28393	119	21	cml	cml	PROPN
bracis-28393	119	22	algorithms	algorithm	NOUN
bracis-28393	119	23	.	.	PUNCT
bracis-28393	120	1	3.2	3.2	NUM
bracis-28393	120	2	molecules	molecule	NOUN
bracis-28393	120	3	representation	representation	VERB
bracis-28393	120	4	the	the	DET
bracis-28393	120	5	representation	representation	NOUN
bracis-28393	120	6	of	of	ADP
bracis-28393	120	7	a	a	DET
bracis-28393	120	8	molecule	molecule	NOUN
bracis-28393	120	9	is	be	AUX
bracis-28393	120	10	a	a	DET
bracis-28393	120	11	key	key	ADJ
bracis-28393	120	12	factor	factor	NOUN
bracis-28393	120	13	to	to	PART
bracis-28393	120	14	determine	determine	VERB
bracis-28393	120	15	how	how	SCONJ
bracis-28393	120	16	cml	cml	PROPN
bracis-28393	120	17	models	model	NOUN
bracis-28393	120	18	work	work	VERB
bracis-28393	120	19	and	and	CCONJ
bracis-28393	120	20	how	how	SCONJ
bracis-28393	120	21	similarities	similarity	NOUN
bracis-28393	120	22	are	be	AUX
bracis-28393	120	23	evaluated	evaluate	VERB
bracis-28393	120	24	.	.	PUNCT
bracis-28393	121	1	the	the	DET
bracis-28393	121	2	simplified	simplified	ADJ
bracis-28393	121	3	molecular	molecular	ADJ
bracis-28393	121	4	input	input	NOUN
bracis-28393	121	5	line	line	NOUN
bracis-28393	121	6	entry	entry	NOUN
bracis-28393	121	7	system	system	NOUN
bracis-28393	121	8	(	(	PUNCT
bracis-28393	121	9	smiles	smile	NOUN
bracis-28393	121	10	)	)	PUNCT
bracis-28393	121	11	is	be	AUX
bracis-28393	121	12	a	a	DET
bracis-28393	121	13	two	two	NUM
bracis-28393	121	14	dimensional	dimensional	ADJ
bracis-28393	121	15	representation	representation	NOUN
bracis-28393	121	16	that	that	PRON
bracis-28393	121	17	uses	use	VERB
bracis-28393	121	18	ascii	ascii	ADJ
bracis-28393	121	19	symbols	symbol	NOUN
bracis-28393	121	20	:	:	PUNCT
bracis-28393	121	21	letters	letter	NOUN
bracis-28393	121	22	for	for	ADP
bracis-28393	121	23	atoms	atom	NOUN
bracis-28393	121	24	,	,	PUNCT
bracis-28393	121	25	=	=	NOUN
bracis-28393	121	26	and	and	CCONJ
bracis-28393	121	27	#	#	NOUN
bracis-28393	121	28	for	for	ADP
bracis-28393	121	29	bonds	bond	NOUN
bracis-28393	121	30	,	,	PUNCT
bracis-28393	121	31	parenthesis	parenthesis	NOUN
bracis-28393	121	32	for	for	ADP
bracis-28393	121	33	ramifications	ramification	NOUN
bracis-28393	121	34	and	and	CCONJ
bracis-28393	121	35	numbers	number	NOUN
bracis-28393	121	36	for	for	ADP
bracis-28393	121	37	cycles	cycle	NOUN
bracis-28393	121	38	;	;	PUNCT
bracis-28393	121	39	simple	simple	ADJ
bracis-28393	121	40	bonds	bond	NOUN
bracis-28393	121	41	and	and	CCONJ
bracis-28393	121	42	hydrogen	hydrogen	NOUN
bracis-28393	121	43	atoms	atom	NOUN
bracis-28393	121	44	are	be	AUX
bracis-28393	121	45	sub	sub	ADV
bracis-28393	121	46	intended	intended	ADJ
bracis-28393	121	47	.	.	PUNCT
bracis-28393	122	1	a	a	DET
bracis-28393	122	2	positive	positive	ADJ
bracis-28393	122	3	characteristic	characteristic	NOUN
bracis-28393	122	4	of	of	ADP
bracis-28393	122	5	smiles	smile	NOUN
bracis-28393	122	6	is	be	AUX
bracis-28393	122	7	its	its	PRON
bracis-28393	122	8	ability	ability	NOUN
bracis-28393	122	9	to	to	PART
bracis-28393	122	10	capture	capture	VERB
bracis-28393	122	11	order	order	NOUN
bracis-28393	122	12	and	and	CCONJ
bracis-28393	122	13	relation	relation	NOUN
bracis-28393	122	14	of	of	ADP
bracis-28393	122	15	atoms	atom	NOUN
bracis-28393	122	16	.	.	PUNCT
bracis-28393	123	1	however	however	ADV
bracis-28393	123	2	,	,	PUNCT
bracis-28393	123	3	it	it	PRON
bracis-28393	123	4	allows	allow	VERB
bracis-28393	123	5	to	to	PART
bracis-28393	123	6	represent	represent	VERB
bracis-28393	123	7	a	a	DET
bracis-28393	123	8	same	same	ADJ
bracis-28393	123	9	molecule	molecule	NOUN
bracis-28393	123	10	in	in	ADP
bracis-28393	123	11	many	many	ADJ
bracis-28393	123	12	different	different	ADJ
bracis-28393	123	13	ways	way	NOUN
bracis-28393	123	14	,	,	PUNCT
bracis-28393	123	15	which	which	PRON
bracis-28393	123	16	difficulties	difficultie	VERB
bracis-28393	123	17	comparisons	comparison	NOUN
bracis-28393	123	18	.	.	PUNCT
bracis-28393	124	1	a	a	DET
bracis-28393	124	2	same	same	ADJ
bracis-28393	124	3	molecule	molecule	NOUN
bracis-28393	124	4	can	can	AUX
bracis-28393	124	5	have	have	VERB
bracis-28393	124	6	different	different	ADJ
bracis-28393	124	7	similarity	similarity	NOUN
bracis-28393	124	8	scores	score	NOUN
bracis-28393	124	9	depending	depend	VERB
bracis-28393	124	10	on	on	ADP
bracis-28393	124	11	the	the	DET
bracis-28393	124	12	chosen	choose	VERB
bracis-28393	124	13	atom	atom	NOUN
bracis-28393	124	14	to	to	PART
bracis-28393	124	15	start	start	VERB
bracis-28393	124	16	its	its	PRON
bracis-28393	124	17	sequence	sequence	NOUN
bracis-28393	124	18	.	.	PUNCT
bracis-28393	125	1	also	also	ADV
bracis-28393	125	2	,	,	PUNCT
bracis-28393	125	3	a	a	DET
bracis-28393	125	4	single	single	ADJ
bracis-28393	125	5	character	character	NOUN
bracis-28393	125	6	perturbation	perturbation	NOUN
bracis-28393	125	7	in	in	ADP
bracis-28393	125	8	the	the	DET
bracis-28393	125	9	representation	representation	NOUN
bracis-28393	125	10	can	can	AUX
bracis-28393	125	11	lead	lead	VERB
bracis-28393	125	12	to	to	ADP
bracis-28393	125	13	changes	change	NOUN
bracis-28393	125	14	in	in	ADP
bracis-28393	125	15	the	the	DET
bracis-28393	125	16	underlying	underlie	VERB
bracis-28393	125	17	molecular	molecular	ADJ
bracis-28393	125	18	structure	structure	NOUN
bracis-28393	125	19	or	or	CCONJ
bracis-28393	125	20	even	even	ADV
bracis-28393	125	21	invalidate	invalidate	VERB
bracis-28393	125	22	it	it	PRON
bracis-28393	125	23	 	 	SPACE
bracis-28393	126	1	[	[	X
bracis-28393	126	2	32	32	NUM
bracis-28393	126	3	]	]	PUNCT
bracis-28393	126	4	.	.	PUNCT
bracis-28393	127	1	we	we	PRON
bracis-28393	127	2	used	use	VERB
bracis-28393	127	3	this	this	DET
bracis-28393	127	4	representation	representation	NOUN
bracis-28393	127	5	for	for	ADP
bracis-28393	127	6	some	some	DET
bracis-28393	127	7	cml	cml	PROPN
bracis-28393	127	8	models	model	NOUN
bracis-28393	127	9	in	in	ADP
bracis-28393	127	10	the	the	DET
bracis-28393	127	11	generation	generation	NOUN
bracis-28393	127	12	stages	stage	NOUN
bracis-28393	127	13	,	,	PUNCT
bracis-28393	127	14	and	and	CCONJ
bracis-28393	127	15	to	to	PART
bracis-28393	127	16	store	store	VERB
bracis-28393	127	17	 	 	SPACE
bracis-28393	127	18	molecules	molecule	NOUN
bracis-28393	127	19	.	.	PUNCT
bracis-28393	128	1	fingerprints	fingerprint	NOUN
bracis-28393	128	2	uses	use	VERB
bracis-28393	128	3	an	an	DET
bracis-28393	128	4	array	array	NOUN
bracis-28393	128	5	of	of	ADP
bracis-28393	128	6	predefined	predefined	ADJ
bracis-28393	128	7	size	size	NOUN
bracis-28393	128	8	,	,	PUNCT
bracis-28393	128	9	where	where	SCONJ
bracis-28393	128	10	each	each	DET
bracis-28393	128	11	position	position	NOUN
bracis-28393	128	12	indicates	indicate	VERB
bracis-28393	128	13	the	the	DET
bracis-28393	128	14	presence	presence	NOUN
bracis-28393	128	15	or	or	CCONJ
bracis-28393	128	16	the	the	DET
bracis-28393	128	17	absence	absence	NOUN
bracis-28393	128	18	of	of	ADP
bracis-28393	128	19	a	a	DET
bracis-28393	128	20	molecular	molecular	ADJ
bracis-28393	128	21	structure	structure	NOUN
bracis-28393	128	22	.	.	PUNCT
bracis-28393	129	1	its	its	PRON
bracis-28393	129	2	positive	positive	ADJ
bracis-28393	129	3	characteristics	characteristic	NOUN
bracis-28393	129	4	are	be	AUX
bracis-28393	129	5	that	that	SCONJ
bracis-28393	129	6	there	there	PRON
bracis-28393	129	7	is	be	VERB
bracis-28393	129	8	only	only	ADV
bracis-28393	129	9	one	one	NUM
bracis-28393	129	10	possible	possible	ADJ
bracis-28393	129	11	encoding	encoding	NOUN
bracis-28393	129	12	for	for	ADP
bracis-28393	129	13	each	each	DET
bracis-28393	129	14	molecule	molecule	NOUN
bracis-28393	129	15	,	,	PUNCT
bracis-28393	129	16	and	and	CCONJ
bracis-28393	129	17	it	it	PRON
bracis-28393	129	18	is	be	AUX
bracis-28393	129	19	simple	simple	ADJ
bracis-28393	129	20	to	to	PART
bracis-28393	129	21	compare	compare	VERB
bracis-28393	129	22	vectors	vector	NOUN
bracis-28393	129	23	with	with	ADP
bracis-28393	129	24	fixed	fix	VERB
bracis-28393	129	25	sizes	size	NOUN
bracis-28393	129	26	.	.	PUNCT
bracis-28393	130	1	however	however	ADV
bracis-28393	130	2	,	,	PUNCT
bracis-28393	130	3	this	this	DET
bracis-28393	130	4	representation	representation	NOUN
bracis-28393	130	5	can	can	AUX
bracis-28393	130	6	not	not	PART
bracis-28393	130	7	capture	capture	VERB
bracis-28393	130	8	the	the	DET
bracis-28393	130	9	order	order	NOUN
bracis-28393	130	10	neither	neither	CCONJ
bracis-28393	130	11	the	the	DET
bracis-28393	130	12	relationship	relationship	NOUN
bracis-28393	130	13	between	between	ADP
bracis-28393	130	14	the	the	DET
bracis-28393	130	15	encoded	encode	VERB
bracis-28393	130	16	structures	structure	NOUN
bracis-28393	130	17	.	.	PUNCT
bracis-28393	131	1	therefore	therefore	ADV
bracis-28393	131	2	,	,	PUNCT
bracis-28393	131	3	an	an	DET
bracis-28393	131	4	encoding	encoding	NOUN
bracis-28393	131	5	can	can	AUX
bracis-28393	131	6	be	be	AUX
bracis-28393	131	7	related	relate	VERB
bracis-28393	131	8	to	to	ADP
bracis-28393	131	9	numerous	numerous	ADJ
bracis-28393	131	10	molecules	molecule	NOUN
bracis-28393	131	11	,	,	PUNCT
bracis-28393	131	12	making	make	VERB
bracis-28393	131	13	it	it	PRON
bracis-28393	131	14	impossible	impossible	ADJ
bracis-28393	131	15	to	to	PART
bracis-28393	131	16	reverse	reverse	VERB
bracis-28393	131	17	the	the	DET
bracis-28393	131	18	codification	codification	NOUN
bracis-28393	131	19	 	 	SPACE
bracis-28393	132	1	[	[	X
bracis-28393	132	2	7	7	NUM
bracis-28393	132	3	]	]	PUNCT
bracis-28393	132	4	.	.	PUNCT
bracis-28393	133	1	we	we	PRON
bracis-28393	133	2	used	use	VERB
bracis-28393	133	3	this	this	DET
bracis-28393	133	4	representation	representation	NOUN
bracis-28393	133	5	to	to	PART
bracis-28393	133	6	compare	compare	VERB
bracis-28393	133	7	molecules	molecule	NOUN
bracis-28393	133	8	.	.	PUNCT
bracis-28393	134	1	the	the	DET
bracis-28393	134	2	graph	graph	NOUN
bracis-28393	134	3	representation	representation	NOUN
bracis-28393	134	4	uses	use	VERB
bracis-28393	134	5	vertices	vertex	NOUN
bracis-28393	134	6	and	and	CCONJ
bracis-28393	134	7	edges	edge	NOUN
bracis-28393	134	8	to	to	PART
bracis-28393	134	9	represent	represent	VERB
bracis-28393	134	10	atoms	atom	NOUN
bracis-28393	134	11	and	and	CCONJ
bracis-28393	134	12	bonds	bond	NOUN
bracis-28393	134	13	,	,	PUNCT
bracis-28393	134	14	providing	provide	VERB
bracis-28393	134	15	high	high	ADJ
bracis-28393	134	16	coverage	coverage	NOUN
bracis-28393	134	17	of	of	ADP
bracis-28393	134	18	the	the	DET
bracis-28393	134	19	chemical	chemical	NOUN
bracis-28393	134	20	space	space	NOUN
bracis-28393	134	21	,	,	PUNCT
bracis-28393	134	22	and	and	CCONJ
bracis-28393	134	23	conveying	convey	VERB
bracis-28393	134	24	various	various	ADJ
bracis-28393	134	25	chemical	chemical	NOUN
bracis-28393	134	26	features	feature	NOUN
bracis-28393	134	27	.	.	PUNCT
bracis-28393	135	1	it	it	PRON
bracis-28393	135	2	is	be	AUX
bracis-28393	135	3	argued	argue	VERB
bracis-28393	135	4	that	that	SCONJ
bracis-28393	135	5	it	it	PRON
bracis-28393	135	6	is	be	AUX
bracis-28393	135	7	the	the	DET
bracis-28393	135	8	most	most	ADV
bracis-28393	135	9	intuitive	intuitive	ADJ
bracis-28393	135	10	and	and	CCONJ
bracis-28393	135	11	concise	concise	ADJ
bracis-28393	135	12	representation	representation	NOUN
bracis-28393	135	13	 	 	SPACE
bracis-28393	136	1	[	[	X
bracis-28393	136	2	33	33	NUM
bracis-28393	136	3	]	]	PUNCT
bracis-28393	136	4	.	.	PUNCT
bracis-28393	137	1	we	we	PRON
bracis-28393	137	2	used	use	VERB
bracis-28393	137	3	it	it	PRON
bracis-28393	137	4	in	in	ADP
bracis-28393	137	5	some	some	DET
bracis-28393	137	6	cml	cml	PROPN
bracis-28393	137	7	models	model	NOUN
bracis-28393	137	8	for	for	ADP
bracis-28393	137	9	the	the	DET
bracis-28393	137	10	generation	generation	NOUN
bracis-28393	137	11	process	process	NOUN
bracis-28393	137	12	.	.	PUNCT
bracis-28393	138	1	3.3	3.3	NUM
bracis-28393	138	2	gt4sd	gt4sd	PROPN
bracis-28393	138	3	toolkit	toolkit	NOUN
bracis-28393	138	4	the	the	DET
bracis-28393	138	5	generative	generative	ADJ
bracis-28393	138	6	toolkit	toolkit	NOUN
bracis-28393	138	7	for	for	ADP
bracis-28393	138	8	scientific	scientific	ADJ
bracis-28393	138	9	discovery	discovery	NOUN
bracis-28393	138	10	(	(	PUNCT
bracis-28393	138	11	gt4sd	gt4sd	PROPN
bracis-28393	138	12	)	)	PUNCT
bracis-28393	138	13	 	 	SPACE
bracis-28393	139	1	[	[	X
bracis-28393	139	2	28	28	NUM
bracis-28393	139	3	]	]	PUNCT
bracis-28393	139	4	handles	handle	VERB
bracis-28393	139	5	molecules	molecule	NOUN
bracis-28393	139	6	,	,	PUNCT
bracis-28393	139	7	calculates	calculate	VERB
bracis-28393	139	8	their	their	PRON
bracis-28393	139	9	properties	property	NOUN
bracis-28393	139	10	,	,	PUNCT
bracis-28393	139	11	provides	provide	VERB
bracis-28393	139	12	a	a	DET
bracis-28393	139	13	variety	variety	NOUN
bracis-28393	139	14	of	of	ADP
bracis-28393	139	15	pretrained	pretraine	VERB
bracis-28393	139	16	models	model	NOUN
bracis-28393	139	17	and	and	CCONJ
bracis-28393	139	18	a	a	DET
bracis-28393	139	19	framework	framework	NOUN
bracis-28393	139	20	to	to	PART
bracis-28393	139	21	train	train	VERB
bracis-28393	139	22	cml	cml	PROPN
bracis-28393	139	23	models	model	NOUN
bracis-28393	139	24	.	.	PUNCT
bracis-28393	140	1	we	we	PRON
bracis-28393	140	2	used	use	VERB
bracis-28393	140	3	six	six	NUM
bracis-28393	140	4	pretrained	pretraine	VERB
bracis-28393	140	5	models	model	NOUN
bracis-28393	140	6	,	,	PUNCT
bracis-28393	140	7	each	each	PRON
bracis-28393	140	8	of	of	ADP
bracis-28393	140	9	them	they	PRON
bracis-28393	140	10	generating	generate	VERB
bracis-28393	140	11	a	a	DET
bracis-28393	140	12	set	set	NOUN
bracis-28393	140	13	of	of	ADP
bracis-28393	140	14	2000	2000	NUM
bracis-28393	140	15	molecules	molecule	NOUN
bracis-28393	140	16	.	.	PUNCT
bracis-28393	141	1	they	they	PRON
bracis-28393	141	2	were	be	AUX
bracis-28393	141	3	trained	train	VERB
bracis-28393	141	4	in	in	ADP
bracis-28393	141	5	the	the	DET
bracis-28393	141	6	chembl	chembl	NOUN
bracis-28393	141	7	 	 	SPACE
bracis-28393	142	1	[	[	X
bracis-28393	142	2	13	13	NUM
bracis-28393	142	3	]	]	PUNCT
bracis-28393	142	4	dataset	dataset	NOUN
bracis-28393	142	5	and	and	CCONJ
bracis-28393	142	6	made	make	VERB
bracis-28393	142	7	available	available	ADJ
bracis-28393	142	8	by	by	ADP
bracis-28393	142	9	the	the	DET
bracis-28393	142	10	gt4sd	gt4sd	PROPN
bracis-28393	142	11	team	team	NOUN
bracis-28393	142	12	.	.	PUNCT
bracis-28393	143	1	the	the	DET
bracis-28393	143	2	first	first	ADJ
bracis-28393	143	3	half	half	NOUN
bracis-28393	143	4	of	of	ADP
bracis-28393	143	5	them	they	PRON
bracis-28393	143	6	uses	use	VERB
bracis-28393	143	7	smiles	smile	NOUN
bracis-28393	143	8	:	:	PUNCT
bracis-28393	143	9	variational	variational	ADJ
bracis-28393	143	10	auto	auto	NOUN
bracis-28393	143	11	encoder	encoder	NOUN
bracis-28393	143	12	(	(	PUNCT
bracis-28393	143	13	vae	vae	PROPN
bracis-28393	143	14	)	)	PUNCT
bracis-28393	143	15	 	 	SPACE
bracis-28393	144	1	[	[	X
bracis-28393	144	2	14	14	NUM
bracis-28393	144	3	]	]	X
bracis-28393	144	4	,	,	PUNCT
bracis-28393	144	5	objective	objective	ADJ
bracis-28393	144	6	reinforced	reinforce	VERB
bracis-28393	144	7	generative	generative	ADJ
bracis-28393	144	8	adversarial	adversarial	ADJ
bracis-28393	144	9	networks	network	NOUN
bracis-28393	144	10	(	(	PUNCT
bracis-28393	144	11	organ	organ	NOUN
bracis-28393	144	12	)	)	PUNCT
bracis-28393	144	13	 	 	SPACE
bracis-28393	145	1	[	[	X
bracis-28393	145	2	26	26	NUM
bracis-28393	145	3	]	]	PUNCT
bracis-28393	145	4	and	and	CCONJ
bracis-28393	145	5	adversarial	adversarial	ADJ
bracis-28393	145	6	auto	auto	NOUN
bracis-28393	145	7	encoders	encoder	NOUN
bracis-28393	145	8	(	(	PUNCT
bracis-28393	145	9	aae	aae	PROPN
bracis-28393	145	10	)	)	PUNCT
bracis-28393	145	11	 	 	SPACE
bracis-28393	146	1	[	[	X
bracis-28393	146	2	17	17	NUM
bracis-28393	146	3	]	]	PUNCT
bracis-28393	146	4	.	.	PUNCT
bracis-28393	147	1	the	the	DET
bracis-28393	147	2	second	second	ADJ
bracis-28393	147	3	half	half	NOUN
bracis-28393	147	4	process	process	NOUN
bracis-28393	147	5	the	the	DET
bracis-28393	147	6	molecules	molecule	NOUN
bracis-28393	147	7	as	as	ADP
bracis-28393	147	8	graphs	graph	NOUN
bracis-28393	147	9	:	:	PUNCT
bracis-28393	147	10	molecular	molecular	ADJ
bracis-28393	147	11	scaffolds	scaffold	NOUN
bracis-28393	147	12	with	with	ADP
bracis-28393	147	13	structural	structural	ADJ
bracis-28393	147	14	motifs	motif	NOUN
bracis-28393	147	15	(	(	PUNCT
bracis-28393	147	16	moler	moler	NOUN
bracis-28393	147	17	)	)	PUNCT
bracis-28393	147	18	 	 	SPACE
bracis-28393	148	1	[	[	X
bracis-28393	148	2	21	21	NUM
bracis-28393	148	3	]	]	PUNCT
bracis-28393	148	4	,	,	PUNCT
bracis-28393	148	5	graph	graph	VERB
bracis-28393	148	6	convolutional	convolutional	ADJ
bracis-28393	148	7	policy	policy	NOUN
bracis-28393	148	8	networks	network	NOUN
bracis-28393	148	9	(	(	PUNCT
bracis-28393	148	10	gcpn	gcpn	NOUN
bracis-28393	148	11	)	)	PUNCT
bracis-28393	148	12	 	 	SPACE
bracis-28393	149	1	[	[	X
bracis-28393	149	2	34	34	NUM
bracis-28393	149	3	]	]	PUNCT
bracis-28393	149	4	and	and	CCONJ
bracis-28393	149	5	flow	flow	NOUN
bracis-28393	149	6	-	-	PUNCT
bracis-28393	149	7	based	base	VERB
bracis-28393	149	8	autoregressive	autoregressive	ADJ
bracis-28393	149	9	model	model	NOUN
bracis-28393	149	10	for	for	ADP
bracis-28393	149	11	molecular	molecular	ADJ
bracis-28393	149	12	graph	graph	NOUN
bracis-28393	149	13	generation	generation	NOUN
bracis-28393	149	14	(	(	PUNCT
bracis-28393	149	15	graphaf	graphaf	NOUN
bracis-28393	149	16	)	)	PUNCT
bracis-28393	149	17	 	 	SPACE
bracis-28393	150	1	[	[	X
bracis-28393	150	2	27	27	NUM
bracis-28393	150	3	]	]	PUNCT
bracis-28393	150	4	.	.	PUNCT
bracis-28393	151	1	3.4	3.4	NUM
bracis-28393	151	2	clus	clus	NOUN
bracis-28393	151	3	system	system	NOUN
bracis-28393	151	4	clusfootnote	clusfootnote	NOUN
bracis-28393	151	5	1	1	NUM
bracis-28393	151	6	is	be	AUX
bracis-28393	151	7	a	a	DET
bracis-28393	151	8	decision	decision	NOUN
bracis-28393	151	9	tree	tree	NOUN
bracis-28393	151	10	and	and	CCONJ
bracis-28393	151	11	rule	rule	VERB
bracis-28393	151	12	induction	induction	NOUN
bracis-28393	151	13	system	system	NOUN
bracis-28393	151	14	based	base	VERB
bracis-28393	151	15	on	on	ADP
bracis-28393	151	16	predictive	predictive	ADJ
bracis-28393	151	17	clustering	clustering	ADJ
bracis-28393	151	18	trees	tree	NOUN
bracis-28393	151	19	.	.	PUNCT
bracis-28393	152	1	it	it	PRON
bracis-28393	152	2	unifies	unify	VERB
bracis-28393	152	3	clustering	cluster	VERB
bracis-28393	152	4	and	and	CCONJ
bracis-28393	152	5	predictive	predictive	ADJ
bracis-28393	152	6	modeling	modeling	NOUN
bracis-28393	152	7	,	,	PUNCT
bracis-28393	152	8	and	and	CCONJ
bracis-28393	152	9	deals	deal	NOUN
bracis-28393	152	10	with	with	ADP
bracis-28393	152	11	complex	complex	ADJ
bracis-28393	152	12	prediction	prediction	NOUN
bracis-28393	152	13	tasks	task	NOUN
bracis-28393	152	14	such	such	ADJ
bracis-28393	152	15	as	as	ADP
bracis-28393	152	16	multi	multi	ADJ
bracis-28393	152	17	-	-	ADJ
bracis-28393	152	18	label	label	ADJ
bracis-28393	152	19	classification	classification	NOUN
bracis-28393	152	20	.	.	PUNCT
bracis-28393	153	1	within	within	ADP
bracis-28393	153	2	clus	clus	NOUN
bracis-28393	153	3	,	,	PUNCT
bracis-28393	153	4	we	we	PRON
bracis-28393	153	5	used	use	VERB
bracis-28393	153	6	the	the	DET
bracis-28393	153	7	hierarchical	hierarchical	ADJ
bracis-28393	153	8	multi	multi	ADJ
bracis-28393	153	9	-	-	ADJ
bracis-28393	153	10	label	label	ADJ
bracis-28393	153	11	classifier	classifier	NOUN
bracis-28393	153	12	clus	clus	NOUN
bracis-28393	153	13	-	-	PUNCT
bracis-28393	153	14	hmc	hmc	PROPN
bracis-28393	153	15	 	 	SPACE
bracis-28393	154	1	[	[	X
bracis-28393	154	2	30	30	NUM
bracis-28393	154	3	]	]	PUNCT
bracis-28393	154	4	to	to	PART
bracis-28393	154	5	learn	learn	VERB
bracis-28393	154	6	the	the	DET
bracis-28393	154	7	intrinsic	intrinsic	ADJ
bracis-28393	154	8	rules	rule	NOUN
bracis-28393	154	9	of	of	ADP
bracis-28393	154	10	the	the	DET
bracis-28393	154	11	chebi	chebi	NOUN
bracis-28393	154	12	taxonomy	taxonomy	NOUN
bracis-28393	154	13	.	.	PUNCT
bracis-28393	155	1	we	we	PRON
bracis-28393	155	2	then	then	ADV
bracis-28393	155	3	used	use	VERB
bracis-28393	155	4	clus	clus	NOUN
bracis-28393	155	5	-	-	PUNCT
bracis-28393	155	6	hmc	hmc	PROPN
bracis-28393	155	7	to	to	PART
bracis-28393	155	8	predict	predict	VERB
bracis-28393	155	9	the	the	DET
bracis-28393	155	10	taxonomy	taxonomy	NOUN
bracis-28393	155	11	of	of	ADP
bracis-28393	155	12	our	our	PRON
bracis-28393	155	13	generated	generate	VERB
bracis-28393	155	14	molecules	molecule	NOUN
bracis-28393	155	15	based	base	VERB
bracis-28393	155	16	on	on	ADP
bracis-28393	155	17	their	their	PRON
bracis-28393	155	18	descriptors	descriptor	NOUN
bracis-28393	155	19	.	.	PUNCT
bracis-28393	156	1	3.5	3.5	NUM
bracis-28393	156	2	chebi	chebi	NOUN
bracis-28393	156	3	dataset	dataset	VERB
bracis-28393	156	4	the	the	DET
bracis-28393	156	5	chemical	chemical	ADJ
bracis-28393	156	6	entities	entity	NOUN
bracis-28393	156	7	of	of	ADP
bracis-28393	156	8	biological	biological	ADJ
bracis-28393	156	9	interest	interest	NOUN
bracis-28393	156	10	(	(	PUNCT
bracis-28393	156	11	chebi	chebi	NOUN
bracis-28393	156	12	)	)	PUNCT
bracis-28393	156	13	 	 	SPACE
bracis-28393	157	1	[	[	X
bracis-28393	157	2	8	8	NUM
bracis-28393	157	3	]	]	PUNCT
bracis-28393	157	4	is	be	AUX
bracis-28393	157	5	a	a	DET
bracis-28393	157	6	dataset	dataset	NOUN
bracis-28393	157	7	that	that	PRON
bracis-28393	157	8	contains	contain	VERB
bracis-28393	157	9	information	information	NOUN
bracis-28393	157	10	about	about	ADP
bracis-28393	157	11	molecules	molecule	NOUN
bracis-28393	157	12	,	,	PUNCT
bracis-28393	157	13	such	such	ADJ
bracis-28393	157	14	as	as	ADP
bracis-28393	157	15	smiles	smile	NOUN
bracis-28393	157	16	representation	representation	NOUN
bracis-28393	157	17	and	and	CCONJ
bracis-28393	157	18	descriptors	descriptor	NOUN
bracis-28393	157	19	.	.	PUNCT
bracis-28393	158	1	it	it	PRON
bracis-28393	158	2	uses	use	VERB
bracis-28393	158	3	a	a	DET
bracis-28393	158	4	web	web	NOUN
bracis-28393	158	5	ontology	ontology	NOUN
bracis-28393	158	6	language	language	NOUN
bracis-28393	158	7	(	(	PUNCT
bracis-28393	158	8	owl	owl	NOUN
bracis-28393	158	9	)	)	PUNCT
bracis-28393	158	10	 	 	SPACE
bracis-28393	159	1	[	[	X
bracis-28393	159	2	1	1	X
bracis-28393	159	3	]	]	PUNCT
bracis-28393	159	4	to	to	PART
bracis-28393	159	5	describe	describe	VERB
bracis-28393	159	6	a	a	DET
bracis-28393	159	7	taxonomy	taxonomy	NOUN
bracis-28393	159	8	of	of	ADP
bracis-28393	159	9	molecules	molecule	NOUN
bracis-28393	159	10	and	and	CCONJ
bracis-28393	159	11	their	their	PRON
bracis-28393	159	12	classification	classification	NOUN
bracis-28393	159	13	.	.	PUNCT
bracis-28393	160	1	its	its	PRON
bracis-28393	160	2	information	information	NOUN
bracis-28393	160	3	can	can	AUX
bracis-28393	160	4	be	be	AUX
bracis-28393	160	5	preprocessed	preprocesse	VERB
bracis-28393	160	6	and	and	CCONJ
bracis-28393	160	7	represented	represent	VERB
bracis-28393	160	8	into	into	ADP
bracis-28393	160	9	a	a	DET
bracis-28393	160	10	directed	direct	VERB
bracis-28393	160	11	acyclic	acyclic	ADJ
bracis-28393	160	12	graph	graph	NOUN
bracis-28393	160	13	(	(	PUNCT
bracis-28393	160	14	dag	dag	PROPN
bracis-28393	160	15	)	)	PUNCT
bracis-28393	160	16	where	where	SCONJ
bracis-28393	160	17	each	each	DET
bracis-28393	160	18	node	node	NOUN
bracis-28393	160	19	represents	represent	VERB
bracis-28393	160	20	a	a	DET
bracis-28393	160	21	taxonomy	taxonomy	NOUN
bracis-28393	160	22	label	label	NOUN
bracis-28393	160	23	.	.	PUNCT
bracis-28393	161	1	it	it	PRON
bracis-28393	161	2	is	be	AUX
bracis-28393	161	3	also	also	ADV
bracis-28393	161	4	possible	possible	ADJ
bracis-28393	161	5	to	to	PART
bracis-28393	161	6	prune	prune	VERB
bracis-28393	161	7	the	the	DET
bracis-28393	161	8	dag	dag	NOUN
bracis-28393	161	9	,	,	PUNCT
bracis-28393	161	10	leaving	leave	VERB
bracis-28393	161	11	the	the	DET
bracis-28393	161	12	most	most	ADV
bracis-28393	161	13	important	important	ADJ
bracis-28393	161	14	labels	label	NOUN
bracis-28393	161	15	and	and	CCONJ
bracis-28393	161	16	molecules	molecule	NOUN
bracis-28393	161	17	.	.	PUNCT
bracis-28393	162	1	one	one	PRON
bracis-28393	162	2	can	can	AUX
bracis-28393	162	3	also	also	ADV
bracis-28393	162	4	store	store	VERB
bracis-28393	162	5	the	the	DET
bracis-28393	162	6	taxonomy	taxonomy	NOUN
bracis-28393	162	7	information	information	NOUN
bracis-28393	162	8	,	,	PUNCT
bracis-28393	162	9	obtain	obtain	VERB
bracis-28393	162	10	statistics	statistic	NOUN
bracis-28393	162	11	,	,	PUNCT
bracis-28393	162	12	and	and	CCONJ
bracis-28393	162	13	compare	compare	VERB
bracis-28393	162	14	groups	group	NOUN
bracis-28393	162	15	of	of	ADP
bracis-28393	162	16	 	 	SPACE
bracis-28393	162	17	molecules	molecule	NOUN
bracis-28393	162	18	.	.	PUNCT
bracis-28393	163	1	the	the	DET
bracis-28393	163	2	chebi	chebi	PROPN
bracis-28393	163	3	dag	dag	PROPN
bracis-28393	163	4	has	have	VERB
bracis-28393	163	5	three	three	NUM
bracis-28393	163	6	ontologies	ontology	NOUN
bracis-28393	163	7	with	with	ADP
bracis-28393	163	8	nodes	node	NOUN
bracis-28393	163	9	belonging	belong	VERB
bracis-28393	163	10	to	to	ADP
bracis-28393	163	11	one	one	NUM
bracis-28393	163	12	or	or	CCONJ
bracis-28393	163	13	more	more	ADJ
bracis-28393	163	14	of	of	ADP
bracis-28393	163	15	them	they	PRON
bracis-28393	163	16	,	,	PUNCT
bracis-28393	163	17	inheriting	inherit	VERB
bracis-28393	163	18	semantic	semantic	ADJ
bracis-28393	163	19	meaning	meaning	NOUN
bracis-28393	163	20	with	with	ADP
bracis-28393	163	21	their	their	PRON
bracis-28393	163	22	connections	connection	NOUN
bracis-28393	163	23	.	.	PUNCT
bracis-28393	164	1	the	the	DET
bracis-28393	164	2	first	first	ADJ
bracis-28393	164	3	ontology	ontology	NOUN
bracis-28393	164	4	classifies	classify	VERB
bracis-28393	164	5	molecular	molecular	ADJ
bracis-28393	164	6	entities	entity	NOUN
bracis-28393	164	7	and	and	CCONJ
bracis-28393	164	8	chemical	chemical	NOUN
bracis-28393	164	9	substances	substance	NOUN
bracis-28393	164	10	.	.	PUNCT
bracis-28393	165	1	the	the	DET
bracis-28393	165	2	second	second	ADJ
bracis-28393	165	3	expresses	express	VERB
bracis-28393	165	4	a	a	DET
bracis-28393	165	5	molecular	molecular	ADJ
bracis-28393	165	6	role	role	NOUN
bracis-28393	165	7	,	,	PUNCT
bracis-28393	165	8	which	which	PRON
bracis-28393	165	9	is	be	AUX
bracis-28393	165	10	a	a	DET
bracis-28393	165	11	particular	particular	ADJ
bracis-28393	165	12	behavior	behavior	NOUN
bracis-28393	165	13	that	that	PRON
bracis-28393	165	14	a	a	DET
bracis-28393	165	15	material	material	NOUN
bracis-28393	165	16	may	may	AUX
bracis-28393	165	17	exhibit	exhibit	VERB
bracis-28393	165	18	.	.	PUNCT
bracis-28393	166	1	the	the	DET
bracis-28393	166	2	third	third	ADJ
bracis-28393	166	3	expresses	express	VERB
bracis-28393	166	4	atomic	atomic	ADJ
bracis-28393	166	5	particles	particle	NOUN
bracis-28393	166	6	smaller	small	ADJ
bracis-28393	166	7	than	than	ADP
bracis-28393	166	8	an	an	DET
bracis-28393	166	9	atom	atom	NOUN
bracis-28393	166	10	,	,	PUNCT
bracis-28393	166	11	e.g.	e.g.	ADV
bracis-28393	166	12	,	,	PUNCT
bracis-28393	166	13	neutrons	neutron	NOUN
bracis-28393	166	14	and	and	CCONJ
bracis-28393	166	15	 	 	SPACE
bracis-28393	166	16	protons	proton	NOUN
bracis-28393	166	17	.	.	PUNCT
bracis-28393	167	1	in	in	ADP
bracis-28393	167	2	order	order	NOUN
bracis-28393	167	3	to	to	PART
bracis-28393	167	4	improve	improve	VERB
bracis-28393	167	5	the	the	DET
bracis-28393	167	6	performance	performance	NOUN
bracis-28393	167	7	of	of	ADP
bracis-28393	167	8	the	the	DET
bracis-28393	167	9	hierarchical	hierarchical	ADJ
bracis-28393	167	10	classifier	classifier	NOUN
bracis-28393	167	11	,	,	PUNCT
bracis-28393	167	12	we	we	PRON
bracis-28393	167	13	created	create	VERB
bracis-28393	167	14	a	a	DET
bracis-28393	167	15	library	library	NOUN
bracis-28393	167	16	to	to	PART
bracis-28393	167	17	process	process	VERB
bracis-28393	167	18	and	and	CCONJ
bracis-28393	167	19	prune	prune	VERB
bracis-28393	167	20	the	the	DET
bracis-28393	167	21	original	original	ADJ
bracis-28393	167	22	chebi	chebi	NOUN
bracis-28393	167	23	dag	dag	PROPN
bracis-28393	167	24	.	.	PUNCT
bracis-28393	168	1	after	after	ADP
bracis-28393	168	2	pruning	prune	VERB
bracis-28393	168	3	,	,	PUNCT
bracis-28393	168	4	we	we	PRON
bracis-28393	168	5	kept	keep	VERB
bracis-28393	168	6	only	only	ADJ
bracis-28393	168	7	molecules	molecule	NOUN
bracis-28393	168	8	with	with	ADP
bracis-28393	168	9	role	role	NOUN
bracis-28393	168	10	information	information	NOUN
bracis-28393	168	11	,	,	PUNCT
bracis-28393	168	12	since	since	SCONJ
bracis-28393	168	13	they	they	PRON
bracis-28393	168	14	are	be	AUX
bracis-28393	168	15	more	more	ADV
bracis-28393	168	16	relevant	relevant	ADJ
bracis-28393	168	17	for	for	ADP
bracis-28393	168	18	drug	drug	NOUN
bracis-28393	168	19	discovery	discovery	NOUN
bracis-28393	168	20	,	,	PUNCT
bracis-28393	168	21	and	and	CCONJ
bracis-28393	168	22	only	only	ADV
bracis-28393	168	23	nodes	node	NOUN
bracis-28393	168	24	with	with	ADP
bracis-28393	168	25	at	at	ADV
bracis-28393	168	26	least	least	ADJ
bracis-28393	168	27	100	100	NUM
bracis-28393	168	28	annotated	annotated	ADJ
bracis-28393	168	29	molecules	molecule	NOUN
bracis-28393	168	30	.	.	PUNCT
bracis-28393	169	1	with	with	ADP
bracis-28393	169	2	this	this	PRON
bracis-28393	169	3	,	,	PUNCT
bracis-28393	169	4	we	we	PRON
bracis-28393	169	5	ended	end	VERB
bracis-28393	169	6	up	up	ADP
bracis-28393	169	7	excluding	exclude	VERB
bracis-28393	169	8	the	the	DET
bracis-28393	169	9	particle	particle	NOUN
bracis-28393	169	10	graph	graph	NOUN
bracis-28393	169	11	and	and	CCONJ
bracis-28393	169	12	many	many	ADJ
bracis-28393	169	13	nodes	node	NOUN
bracis-28393	169	14	from	from	ADP
bracis-28393	169	15	the	the	DET
bracis-28393	169	16	structural	structural	ADJ
bracis-28393	169	17	and	and	CCONJ
bracis-28393	169	18	role	role	NOUN
bracis-28393	169	19	graphs	graph	NOUN
bracis-28393	169	20	,	,	PUNCT
bracis-28393	169	21	obtaining	obtain	VERB
bracis-28393	169	22	a	a	DET
bracis-28393	169	23	final	final	ADJ
bracis-28393	169	24	dag	dag	NOUN
bracis-28393	169	25	with	with	ADP
bracis-28393	169	26	35032	35032	NUM
bracis-28393	169	27	molecules	molecule	NOUN
bracis-28393	169	28	.	.	PUNCT
bracis-28393	170	1	table	table	NOUN
bracis-28393	170	2	 	 	SPACE
bracis-28393	170	3	1	1	NUM
bracis-28393	170	4	shows	show	VERB
bracis-28393	170	5	the	the	DET
bracis-28393	170	6	statistics	statistic	NOUN
bracis-28393	170	7	of	of	ADP
bracis-28393	170	8	the	the	DET
bracis-28393	170	9	pruned	prune	VERB
bracis-28393	170	10	dag	dag	PROPN
bracis-28393	170	11	.	.	PUNCT
bracis-28393	171	1	the	the	DET
bracis-28393	171	2	pruned	prune	VERB
bracis-28393	171	3	dag	dag	PROPN
bracis-28393	171	4	contains	contain	VERB
bracis-28393	171	5	72	72	NUM
bracis-28393	171	6	nodes	node	NOUN
bracis-28393	171	7	shared	share	VERB
bracis-28393	171	8	between	between	ADP
bracis-28393	171	9	the	the	DET
bracis-28393	171	10	two	two	NUM
bracis-28393	171	11	ontologies	ontology	NOUN
bracis-28393	171	12	,	,	PUNCT
bracis-28393	171	13	where	where	SCONJ
bracis-28393	171	14	37	37	NUM
bracis-28393	171	15	are	be	AUX
bracis-28393	171	16	leaves	leave	NOUN
bracis-28393	171	17	.	.	PUNCT
bracis-28393	172	1	the	the	DET
bracis-28393	172	2	table	table	NOUN
bracis-28393	172	3	also	also	ADV
bracis-28393	172	4	presents	present	VERB
bracis-28393	172	5	the	the	DET
bracis-28393	172	6	leaves	leave	NOUN
bracis-28393	172	7	with	with	ADP
bracis-28393	172	8	most	most	ADJ
bracis-28393	172	9	molecules	molecule	NOUN
bracis-28393	172	10	classified	classify	VERB
bracis-28393	172	11	for	for	ADP
bracis-28393	172	12	each	each	DET
bracis-28393	172	13	graph	graph	NOUN
bracis-28393	172	14	.	.	PUNCT
bracis-28393	173	1	as	as	SCONJ
bracis-28393	173	2	the	the	DET
bracis-28393	173	3	analysis	analysis	NOUN
bracis-28393	173	4	focus	focus	VERB
bracis-28393	173	5	on	on	ADP
bracis-28393	173	6	the	the	DET
bracis-28393	173	7	role	role	NOUN
bracis-28393	173	8	information	information	NOUN
bracis-28393	173	9	,	,	PUNCT
bracis-28393	173	10	the	the	DET
bracis-28393	173	11	most	most	ADV
bracis-28393	173	12	populated	populated	ADJ
bracis-28393	173	13	leaf	leaf	NOUN
bracis-28393	173	14	by	by	ADP
bracis-28393	173	15	molecules	molecule	NOUN
bracis-28393	173	16	in	in	ADP
bracis-28393	173	17	the	the	DET
bracis-28393	173	18	role	role	NOUN
bracis-28393	173	19	graph	graph	NOUN
bracis-28393	173	20	has	have	VERB
bracis-28393	173	21	significantly	significantly	ADV
bracis-28393	173	22	more	more	ADJ
bracis-28393	173	23	molecules	molecule	NOUN
bracis-28393	173	24	than	than	ADP
bracis-28393	173	25	the	the	DET
bracis-28393	173	26	most	most	ADV
bracis-28393	173	27	populated	populated	ADJ
bracis-28393	173	28	leaf	leaf	NOUN
bracis-28393	173	29	in	in	ADP
bracis-28393	173	30	the	the	DET
bracis-28393	173	31	structural	structural	ADJ
bracis-28393	173	32	graph	graph	NOUN
bracis-28393	173	33	.	.	PUNCT
bracis-28393	174	1	the	the	DET
bracis-28393	174	2	hierarchical	hierarchical	ADJ
bracis-28393	174	3	classifier	classifier	NOUN
bracis-28393	174	4	is	be	AUX
bracis-28393	174	5	trained	train	VERB
bracis-28393	174	6	in	in	ADP
bracis-28393	174	7	the	the	DET
bracis-28393	174	8	pruned	prune	VERB
bracis-28393	174	9	chebi	chebi	NOUN
bracis-28393	174	10	dag	dag	PROPN
bracis-28393	174	11	and	and	CCONJ
bracis-28393	174	12	used	use	VERB
bracis-28393	174	13	to	to	PART
bracis-28393	174	14	predict	predict	VERB
bracis-28393	174	15	the	the	DET
bracis-28393	174	16	taxonomy	taxonomy	NOUN
bracis-28393	174	17	of	of	ADP
bracis-28393	174	18	the	the	DET
bracis-28393	174	19	molecules	molecule	NOUN
bracis-28393	174	20	generated	generate	VERB
bracis-28393	174	21	by	by	ADP
bracis-28393	174	22	the	the	DET
bracis-28393	174	23	gt4sd	gt4sd	PROPN
bracis-28393	174	24	toolkit	toolkit	NOUN
bracis-28393	174	25	.	.	PUNCT
bracis-28393	175	1	thus	thus	ADV
bracis-28393	175	2	,	,	PUNCT
bracis-28393	175	3	the	the	DET
bracis-28393	175	4	classifier	classifier	NOUN
bracis-28393	175	5	may	may	AUX
bracis-28393	175	6	infer	infer	VERB
bracis-28393	175	7	role	role	NOUN
bracis-28393	175	8	or	or	CCONJ
bracis-28393	175	9	structural	structural	ADJ
bracis-28393	175	10	information	information	NOUN
bracis-28393	175	11	of	of	ADP
bracis-28393	175	12	the	the	DET
bracis-28393	175	13	generated	generate	VERB
bracis-28393	175	14	molecules	molecule	NOUN
bracis-28393	175	15	.	.	PUNCT
bracis-28393	176	1	table	table	NOUN
bracis-28393	176	2	1	1	NUM
bracis-28393	176	3	.	.	PUNCT
bracis-28393	176	4	pruned	prune	VERB
bracis-28393	176	5	chebi	chebi	NOUN
bracis-28393	176	6	taxonomy	taxonomy	NOUN
bracis-28393	176	7	graph	graph	NOUN
bracis-28393	176	8	statistics.full	statistics.full	NOUN
bracis-28393	176	9	size	size	NOUN
bracis-28393	176	10	table	table	NOUN
bracis-28393	176	11	3.6	3.6	NUM
bracis-28393	176	12	internal	internal	ADJ
bracis-28393	176	13	and	and	CCONJ
bracis-28393	176	14	 	 	SPACE
bracis-28393	176	15	external	external	ADJ
bracis-28393	176	16	diversity	diversity	NOUN
bracis-28393	176	17	measures	measure	NOUN
bracis-28393	176	18	to	to	PART
bracis-28393	176	19	compare	compare	VERB
bracis-28393	176	20	molecules	molecule	NOUN
bracis-28393	176	21	based	base	VERB
bracis-28393	176	22	on	on	ADP
bracis-28393	176	23	their	their	PRON
bracis-28393	176	24	structural	structural	ADJ
bracis-28393	176	25	information	information	NOUN
bracis-28393	176	26	,	,	PUNCT
bracis-28393	176	27	the	the	DET
bracis-28393	176	28	fingerprints	fingerprint	NOUN
bracis-28393	176	29	representation	representation	NOUN
bracis-28393	176	30	can	can	AUX
bracis-28393	176	31	be	be	AUX
bracis-28393	176	32	used	use	VERB
bracis-28393	176	33	with	with	ADP
bracis-28393	176	34	the	the	DET
bracis-28393	176	35	tanimoto	tanimoto	NOUN
bracis-28393	176	36	distance	distance	NOUN
bracis-28393	176	37	(	(	PUNCT
bracis-28393	176	38	eq	eq	NOUN
bracis-28393	176	39	.	.	PUNCT
bracis-28393	176	40	 	 	SPACE
bracis-28393	176	41	1	1	NUM
bracis-28393	176	42	)	)	PUNCT
bracis-28393	176	43	 	 	SPACE
bracis-28393	177	1	[	[	X
bracis-28393	177	2	2	2	NUM
bracis-28393	177	3	]	]	PUNCT
bracis-28393	177	4	,	,	PUNCT
bracis-28393	177	5	where	where	SCONJ
bracis-28393	177	6	a	a	PRON
bracis-28393	177	7	and	and	CCONJ
bracis-28393	177	8	b	b	NOUN
bracis-28393	177	9	are	be	AUX
bracis-28393	177	10	molecules	molecule	NOUN
bracis-28393	177	11	.	.	PUNCT
bracis-28393	178	1	the	the	DET
bracis-28393	178	2	internal	internal	ADJ
bracis-28393	178	3	diversity	diversity	NOUN
bracis-28393	178	4	measures	measure	VERB
bracis-28393	178	5	the	the	DET
bracis-28393	178	6	variety	variety	NOUN
bracis-28393	178	7	of	of	ADP
bracis-28393	178	8	the	the	DET
bracis-28393	178	9	molecules	molecule	NOUN
bracis-28393	178	10	in	in	ADP
bracis-28393	178	11	a	a	DET
bracis-28393	178	12	given	give	VERB
bracis-28393	178	13	set	set	NOUN
bracis-28393	178	14	.	.	PUNCT
bracis-28393	179	1	it	it	PRON
bracis-28393	179	2	is	be	AUX
bracis-28393	179	3	defined	define	VERB
bracis-28393	179	4	in	in	ADP
bracis-28393	179	5	eq	eq	PROPN
bracis-28393	179	6	.	.	PUNCT
bracis-28393	179	7	 	 	SPACE
bracis-28393	179	8	2	2	NUM
bracis-28393	179	9	as	as	ADP
bracis-28393	179	10	the	the	DET
bracis-28393	179	11	mean	mean	NOUN
bracis-28393	179	12	of	of	ADP
bracis-28393	179	13	the	the	DET
bracis-28393	179	14	sum	sum	NOUN
bracis-28393	179	15	of	of	ADP
bracis-28393	179	16	the	the	DET
bracis-28393	179	17	tanimoto	tanimoto	PROPN
bracis-28393	179	18	distance	distance	NOUN
bracis-28393	179	19	applied	apply	VERB
bracis-28393	179	20	to	to	ADP
bracis-28393	179	21	every	every	DET
bracis-28393	179	22	pair	pair	NOUN
bracis-28393	179	23	of	of	ADP
bracis-28393	179	24	molecules	molecule	NOUN
bracis-28393	179	25	in	in	ADP
bracis-28393	179	26	a	a	DET
bracis-28393	179	27	set	set	NOUN
bracis-28393	179	28	,	,	PUNCT
bracis-28393	179	29	where	where	SCONJ
bracis-28393	179	30	a	a	PRON
bracis-28393	179	31	is	be	AUX
bracis-28393	179	32	a	a	DET
bracis-28393	179	33	set	set	NOUN
bracis-28393	179	34	of	of	ADP
bracis-28393	179	35	molecules	molecule	NOUN
bracis-28393	179	36	,	,	PUNCT
bracis-28393	179	37	and	and	CCONJ
bracis-28393	179	38	a	a	PRON
bracis-28393	179	39	and	and	CCONJ
bracis-28393	179	40	b	b	NOUN
bracis-28393	179	41	are	be	AUX
bracis-28393	179	42	molecules	molecule	NOUN
bracis-28393	179	43	from	from	ADP
bracis-28393	179	44	 	 	SPACE
bracis-28393	179	45	a.	a.	NOUN
bracis-28393	179	46	the	the	DET
bracis-28393	179	47	external	external	ADJ
bracis-28393	179	48	diversity	diversity	NOUN
bracis-28393	179	49	is	be	AUX
bracis-28393	179	50	analogous	analogous	ADJ
bracis-28393	179	51	,	,	PUNCT
bracis-28393	179	52	with	with	ADP
bracis-28393	179	53	the	the	DET
bracis-28393	179	54	main	main	ADJ
bracis-28393	179	55	difference	difference	NOUN
bracis-28393	179	56	of	of	ADP
bracis-28393	179	57	using	use	VERB
bracis-28393	179	58	two	two	NUM
bracis-28393	179	59	different	different	ADJ
bracis-28393	179	60	sets	set	NOUN
bracis-28393	179	61	to	to	PART
bracis-28393	179	62	define	define	VERB
bracis-28393	179	63	the	the	DET
bracis-28393	179	64	pairs	pair	NOUN
bracis-28393	179	65	of	of	ADP
bracis-28393	179	66	molecules	molecule	NOUN
bracis-28393	179	67	.	.	PUNCT
bracis-28393	180	1	it	it	PRON
bracis-28393	180	2	is	be	AUX
bracis-28393	180	3	presented	present	VERB
bracis-28393	180	4	in	in	ADP
bracis-28393	180	5	eq	eq	ADP
bracis-28393	180	6	.	.	PUNCT
bracis-28393	180	7	 	 	SPACE
bracis-28393	180	8	3	3	NUM
bracis-28393	180	9	,	,	PUNCT
bracis-28393	180	10	with	with	ADP
bracis-28393	180	11	a	a	DET
bracis-28393	180	12	and	and	CCONJ
bracis-28393	180	13	b	b	NOUN
bracis-28393	180	14	molecules	molecule	NOUN
bracis-28393	180	15	from	from	ADP
bracis-28393	180	16	sets	set	NOUN
bracis-28393	180	17	a	a	PRON
bracis-28393	180	18	and	and	CCONJ
bracis-28393	180	19	b	b	NOUN
bracis-28393	180	20	respectively	respectively	ADV
bracis-28393	180	21	.	.	PUNCT
bracis-28393	181	1	the	the	DET
bracis-28393	181	2	external	external	ADJ
bracis-28393	181	3	and	and	CCONJ
bracis-28393	181	4	internal	internal	ADJ
bracis-28393	181	5	diversities	diversity	NOUN
bracis-28393	181	6	have	have	VERB
bracis-28393	181	7	a	a	DET
bracis-28393	181	8	complexity	complexity	NOUN
bracis-28393	181	9	problem	problem	NOUN
bracis-28393	181	10	.	.	PUNCT
bracis-28393	182	1	as	as	SCONJ
bracis-28393	182	2	the	the	DET
bracis-28393	182	3	sets	set	NOUN
bracis-28393	182	4	of	of	ADP
bracis-28393	182	5	molecules	molecule	NOUN
bracis-28393	182	6	grow	grow	VERB
bracis-28393	182	7	in	in	ADP
bracis-28393	182	8	size	size	NOUN
bracis-28393	182	9	,	,	PUNCT
bracis-28393	182	10	the	the	DET
bracis-28393	182	11	time	time	NOUN
bracis-28393	182	12	required	require	VERB
bracis-28393	182	13	to	to	PART
bracis-28393	182	14	calculate	calculate	VERB
bracis-28393	182	15	the	the	DET
bracis-28393	182	16	measures	measure	NOUN
bracis-28393	182	17	grows	grow	VERB
bracis-28393	182	18	proportionally	proportionally	ADV
bracis-28393	182	19	to	to	ADP
bracis-28393	182	20	the	the	DET
bracis-28393	182	21	square	square	NOUN
bracis-28393	182	22	of	of	ADP
bracis-28393	182	23	the	the	DET
bracis-28393	182	24	sizes	size	NOUN
bracis-28393	182	25	of	of	ADP
bracis-28393	182	26	the	the	DET
bracis-28393	182	27	sets	set	NOUN
bracis-28393	182	28	 	 	SPACE
bracis-28393	183	1	[	[	X
bracis-28393	183	2	3	3	NUM
bracis-28393	183	3	]	]	PUNCT
bracis-28393	183	4	.	.	PUNCT
bracis-28393	184	1	as	as	SCONJ
bracis-28393	184	2	external	external	ADJ
bracis-28393	184	3	diversity	diversity	NOUN
bracis-28393	184	4	is	be	AUX
bracis-28393	184	5	used	use	VERB
bracis-28393	184	6	to	to	PART
bracis-28393	184	7	compare	compare	VERB
bracis-28393	184	8	groups	group	NOUN
bracis-28393	184	9	of	of	ADP
bracis-28393	184	10	molecules	molecule	NOUN
bracis-28393	184	11	,	,	PUNCT
bracis-28393	184	12	we	we	PRON
bracis-28393	184	13	used	use	VERB
bracis-28393	184	14	it	it	PRON
bracis-28393	184	15	as	as	ADP
bracis-28393	184	16	a	a	DET
bracis-28393	184	17	guideline	guideline	NOUN
bracis-28393	184	18	to	to	PART
bracis-28393	184	19	propose	propose	VERB
bracis-28393	184	20	a	a	DET
bracis-28393	184	21	faster	fast	ADJ
bracis-28393	184	22	measure	measure	NOUN
bracis-28393	184	23	to	to	PART
bracis-28393	184	24	compare	compare	VERB
bracis-28393	184	25	groups	group	NOUN
bracis-28393	184	26	of	of	ADP
bracis-28393	184	27	molecules	molecule	NOUN
bracis-28393	184	28	:	:	PUNCT
bracis-28393	184	29	the	the	DET
bracis-28393	184	30	hierarchical	hierarchical	ADJ
bracis-28393	184	31	diversity	diversity	NOUN
bracis-28393	184	32	.	.	PUNCT
bracis-28393	185	1	$	$	SYM
bracis-28393	185	2	$	$	SYM
bracis-28393	185	3	\begin{aligned	\begin{aligne	VERB
bracis-28393	185	4	}	}	PUNCT
bracis-28393	185	5	t_d	t_d	PROPN
bracis-28393	185	6	(	(	PUNCT
bracis-28393	185	7	a	a	DET
bracis-28393	185	8	,	,	PUNCT
bracis-28393	185	9	b	b	NOUN
bracis-28393	185	10	)	)	PUNCT
bracis-28393	185	11	=	=	SYM
bracis-28393	185	12	1	1	NUM
bracis-28393	185	13	\frac{a	\frac{a	PROPN
bracis-28393	185	14	\cap	\cap	PROPN
bracis-28393	185	15	b}{a	b}{a	PROPN
bracis-28393	186	1	\cup	\cup	PROPN
bracis-28393	186	2	b	b	X
bracis-28393	186	3	}	}	PUNCT
bracis-28393	186	4	\end{aligned}$$	\end{aligned}$$	X
bracis-28393	186	5	(	(	PUNCT
bracis-28393	186	6	1	1	NUM
bracis-28393	186	7	)	)	PUNCT
bracis-28393	186	8	$	$	SYM
bracis-28393	186	9	$	$	SYM
bracis-28393	186	10	\begin{aligned	\begin{aligne	VERB
bracis-28393	186	11	}	}	PUNCT
bracis-28393	186	12	d_i	d_i	PROPN
bracis-28393	186	13	(	(	PUNCT
bracis-28393	186	14	a	a	X
bracis-28393	186	15	)	)	PUNCT
bracis-28393	186	16	=	=	PUNCT
bracis-28393	187	1	\frac{1}{|a|^2}\sum	\frac{1}{|a|^2}\sum	NUM
bracis-28393	187	2	_	_	PUNCT
bracis-28393	187	3	{	{	PUNCT
bracis-28393	187	4	(	(	PUNCT
bracis-28393	187	5	a	a	DET
bracis-28393	187	6	,	,	PUNCT
bracis-28393	187	7	b	b	NOUN
bracis-28393	187	8	)	)	PUNCT
bracis-28393	187	9	\in	\in	PROPN
bracis-28393	187	10	a	a	DET
bracis-28393	187	11	\times	\time	NOUN
bracis-28393	187	12	a	a	PRON
bracis-28393	187	13	}	}	PUNCT
bracis-28393	187	14	t_d	t_d	PROPN
bracis-28393	187	15	(	(	PUNCT
bracis-28393	187	16	a	a	DET
bracis-28393	187	17	,	,	PUNCT
bracis-28393	187	18	b	b	NOUN
bracis-28393	187	19	)	)	PUNCT
bracis-28393	187	20	\end{aligned}$$	\end{aligned}$$	X
bracis-28393	187	21	(	(	PUNCT
bracis-28393	187	22	2	2	NUM
bracis-28393	187	23	)	)	PUNCT
bracis-28393	187	24	$	$	SYM
bracis-28393	187	25	$	$	SYM
bracis-28393	187	26	\begin{aligned	\begin{aligne	VERB
bracis-28393	187	27	}	}	PUNCT
bracis-28393	187	28	d_e	d_e	PROPN
bracis-28393	187	29	(	(	PUNCT
bracis-28393	187	30	a	a	DET
bracis-28393	187	31	,	,	PUNCT
bracis-28393	187	32	b	b	NOUN
bracis-28393	187	33	)	)	PUNCT
bracis-28393	188	1	=	=	SYM
bracis-28393	188	2	\frac{1}{|a||b|}\sum	\frac{1}{|a||b|}\sum	X
bracis-28393	189	1	_	_	PRON
bracis-28393	189	2	{	{	PUNCT
bracis-28393	189	3	(	(	PUNCT
bracis-28393	189	4	a	a	PRON
bracis-28393	189	5	,	,	PUNCT
bracis-28393	189	6	b	b	NOUN
bracis-28393	189	7	)	)	PUNCT
bracis-28393	189	8	\in	\in	PROPN
bracis-28393	189	9	a	a	DET
bracis-28393	189	10	\times	\time	NOUN
bracis-28393	189	11	b}t_d	b}t_d	PROPN
bracis-28393	189	12	(	(	PUNCT
bracis-28393	189	13	a	a	DET
bracis-28393	189	14	,	,	PUNCT
bracis-28393	189	15	b	b	NOUN
bracis-28393	189	16	)	)	PUNCT
bracis-28393	189	17	\end{aligned}$$	\end{aligned}$$	X
bracis-28393	189	18	(	(	PUNCT
bracis-28393	189	19	3	3	X
bracis-28393	189	20	)	)	PUNCT
bracis-28393	189	21	3.7	3.7	NUM
bracis-28393	189	22	proposed	propose	VERB
bracis-28393	189	23	hierarchical	hierarchical	ADJ
bracis-28393	189	24	diversity	diversity	NOUN
bracis-28393	189	25	measure	measure	VERB
bracis-28393	189	26	our	our	PRON
bracis-28393	189	27	proposed	propose	VERB
bracis-28393	189	28	diversity	diversity	NOUN
bracis-28393	189	29	uses	use	VERB
bracis-28393	189	30	taxonomies	taxonomy	NOUN
bracis-28393	189	31	to	to	PART
bracis-28393	189	32	compare	compare	VERB
bracis-28393	189	33	different	different	ADJ
bracis-28393	189	34	groups	group	NOUN
bracis-28393	189	35	of	of	ADP
bracis-28393	189	36	molecules	molecule	NOUN
bracis-28393	189	37	.	.	PUNCT
bracis-28393	190	1	a	a	DET
bracis-28393	190	2	dag	dag	PROPN
bracis-28393	190	3	is	be	AUX
bracis-28393	190	4	created	create	VERB
bracis-28393	190	5	for	for	ADP
bracis-28393	190	6	each	each	DET
bracis-28393	190	7	set	set	NOUN
bracis-28393	190	8	of	of	ADP
bracis-28393	190	9	molecules	molecule	NOUN
bracis-28393	190	10	,	,	PUNCT
bracis-28393	190	11	and	and	CCONJ
bracis-28393	190	12	one	one	NUM
bracis-28393	190	13	is	be	AUX
bracis-28393	190	14	chosen	choose	VERB
bracis-28393	190	15	as	as	ADP
bracis-28393	190	16	reference	reference	NOUN
bracis-28393	190	17	.	.	PUNCT
bracis-28393	191	1	each	each	DET
bracis-28393	191	2	node	node	NOUN
bracis-28393	191	3	from	from	ADP
bracis-28393	191	4	the	the	DET
bracis-28393	191	5	dag	dag	PROPN
bracis-28393	191	6	stores	store	NOUN
bracis-28393	191	7	how	how	SCONJ
bracis-28393	191	8	many	many	ADJ
bracis-28393	191	9	molecules	molecule	NOUN
bracis-28393	191	10	are	be	AUX
bracis-28393	191	11	classified	classify	VERB
bracis-28393	191	12	in	in	ADP
bracis-28393	191	13	it	it	PRON
bracis-28393	191	14	,	,	PUNCT
bracis-28393	191	15	and	and	CCONJ
bracis-28393	191	16	the	the	DET
bracis-28393	191	17	nodes	node	NOUN
bracis-28393	191	18	are	be	AUX
bracis-28393	191	19	ordered	order	VERB
bracis-28393	191	20	constructing	construct	VERB
bracis-28393	191	21	the	the	DET
bracis-28393	191	22	first	first	ADJ
bracis-28393	191	23	dag	dag	PROPN
bracis-28393	191	24	distribution	distribution	NOUN
bracis-28393	191	25	.	.	PUNCT
bracis-28393	192	1	the	the	DET
bracis-28393	192	2	second	second	ADJ
bracis-28393	192	3	dag	dag	PROPN
bracis-28393	192	4	uses	use	VERB
bracis-28393	192	5	the	the	DET
bracis-28393	192	6	same	same	ADJ
bracis-28393	192	7	labels	label	NOUN
bracis-28393	192	8	in	in	ADP
bracis-28393	192	9	the	the	DET
bracis-28393	192	10	same	same	ADJ
bracis-28393	192	11	order	order	NOUN
bracis-28393	192	12	as	as	SCONJ
bracis-28393	192	13	the	the	DET
bracis-28393	192	14	first	first	ADJ
bracis-28393	192	15	dag	dag	PROPN
bracis-28393	192	16	to	to	PART
bracis-28393	192	17	construct	construct	VERB
bracis-28393	192	18	its	its	PRON
bracis-28393	192	19	distribution	distribution	NOUN
bracis-28393	192	20	in	in	ADP
bracis-28393	192	21	an	an	DET
bracis-28393	192	22	analogous	analogous	ADJ
bracis-28393	192	23	way	way	NOUN
bracis-28393	192	24	.	.	PUNCT
bracis-28393	193	1	finally	finally	ADV
bracis-28393	193	2	,	,	PUNCT
bracis-28393	193	3	the	the	DET
bracis-28393	193	4	distance	distance	NOUN
bracis-28393	193	5	of	of	ADP
bracis-28393	193	6	the	the	DET
bracis-28393	193	7	distributions	distribution	NOUN
bracis-28393	193	8	of	of	ADP
bracis-28393	193	9	molecules	molecule	NOUN
bracis-28393	193	10	is	be	AUX
bracis-28393	193	11	measured	measure	VERB
bracis-28393	193	12	using	use	VERB
bracis-28393	193	13	the	the	DET
bracis-28393	193	14	wasserstein	wasserstein	NOUN
bracis-28393	193	15	distance	distance	NOUN
bracis-28393	193	16	 	 	SPACE
bracis-28393	194	1	[	[	X
bracis-28393	194	2	29	29	NUM
bracis-28393	194	3	]	]	PUNCT
bracis-28393	194	4	.	.	PUNCT
bracis-28393	195	1	it	it	PRON
bracis-28393	195	2	is	be	AUX
bracis-28393	195	3	helpful	helpful	ADJ
bracis-28393	195	4	to	to	PART
bracis-28393	195	5	compare	compare	VERB
bracis-28393	195	6	large	large	ADJ
bracis-28393	195	7	groups	group	NOUN
bracis-28393	195	8	of	of	ADP
bracis-28393	195	9	molecules	molecule	NOUN
bracis-28393	195	10	since	since	SCONJ
bracis-28393	195	11	its	its	PRON
bracis-28393	195	12	complexity	complexity	NOUN
bracis-28393	195	13	is	be	AUX
bracis-28393	195	14	way	way	ADV
bracis-28393	195	15	smaller	small	ADJ
bracis-28393	195	16	than	than	ADP
bracis-28393	195	17	the	the	DET
bracis-28393	195	18	external	external	ADJ
bracis-28393	195	19	diversity	diversity	NOUN
bracis-28393	195	20	.	.	PUNCT
bracis-28393	196	1	equation	equation	NOUN
bracis-28393	196	2	 	 	SPACE
bracis-28393	196	3	4	4	NUM
bracis-28393	196	4	presents	present	VERB
bracis-28393	196	5	the	the	DET
bracis-28393	196	6	wassistein	wassistein	ADJ
bracis-28393	196	7	distance	distance	NOUN
bracis-28393	196	8	between	between	ADP
bracis-28393	196	9	distributions	distribution	NOUN
bracis-28393	196	10	u	u	NOUN
bracis-28393	196	11	and	and	CCONJ
bracis-28393	196	12	v.	v.	ADP
bracis-28393	196	13	these	these	PRON
bracis-28393	196	14	are	be	AUX
bracis-28393	196	15	the	the	DET
bracis-28393	196	16	distributions	distribution	NOUN
bracis-28393	196	17	of	of	ADP
bracis-28393	196	18	the	the	DET
bracis-28393	196	19	dags	dag	NOUN
bracis-28393	196	20	molecules	molecule	NOUN
bracis-28393	196	21	over	over	ADP
bracis-28393	196	22	their	their	PRON
bracis-28393	196	23	 	 	SPACE
bracis-28393	196	24	nodes	node	NOUN
bracis-28393	196	25	.	.	PUNCT
bracis-28393	197	1	$	$	SYM
bracis-28393	197	2	$	$	SYM
bracis-28393	197	3	\begin{aligned	\begin{aligne	VERB
bracis-28393	197	4	}	}	PUNCT
bracis-28393	197	5	w_d	w_d	NUM
bracis-28393	197	6	(	(	PUNCT
bracis-28393	197	7	u	u	NOUN
bracis-28393	197	8	,	,	PUNCT
bracis-28393	197	9	v	v	NOUN
bracis-28393	197	10	)	)	PUNCT
bracis-28393	197	11	=	=	VERB
bracis-28393	197	12	\inf	\inf	PROPN
bracis-28393	197	13	_	_	PROPN
bracis-28393	197	14	{	{	PUNCT
bracis-28393	197	15	\pi	\pi	PROPN
bracis-28393	197	16	\in	\in	PROPN
bracis-28393	197	17	\gamma	\gamma	PROPN
bracis-28393	197	18	(	(	PUNCT
bracis-28393	197	19	u	u	NOUN
bracis-28393	197	20	,	,	PUNCT
bracis-28393	197	21	v	v	NOUN
bracis-28393	197	22	)	)	PUNCT
bracis-28393	197	23	}	}	PUNCT
bracis-28393	197	24	\int	\int	VERB
bracis-28393	197	25	_	_	PUNCT
bracis-28393	197	26	{	{	PUNCT
bracis-28393	197	27	\mathbb	\mathbb	PROPN
bracis-28393	197	28	{	{	PUNCT
bracis-28393	197	29	r	r	NOUN
bracis-28393	197	30	}	}	PUNCT
bracis-28393	197	31	\times	\time	NOUN
bracis-28393	197	32	\mathbb	\mathbb	PROPN
bracis-28393	197	33	{	{	PUNCT
bracis-28393	197	34	r	r	NOUN
bracis-28393	197	35	}	}	PUNCT
bracis-28393	197	36	}	}	PUNCT
bracis-28393	197	37	|x	|x	NOUN
bracis-28393	197	38	-	-	PUNCT
bracis-28393	197	39	y|	y|	NOUN
bracis-28393	197	40	\textrm{d	\textrm{d	NOUN
bracis-28393	197	41	}	}	PUNCT
bracis-28393	197	42	\pi	\pi	PROPN
bracis-28393	197	43	(	(	PUNCT
bracis-28393	197	44	x	x	NOUN
bracis-28393	197	45	,	,	PUNCT
bracis-28393	197	46	y	y	PROPN
bracis-28393	197	47	)	)	PUNCT
bracis-28393	197	48	\end{aligned}$$	\end{aligned}$$	X
bracis-28393	198	1	(	(	PUNCT
bracis-28393	198	2	4	4	NUM
bracis-28393	198	3	)	)	PUNCT
bracis-28393	198	4	the	the	DET
bracis-28393	198	5	hierarchical	hierarchical	ADJ
bracis-28393	198	6	distance	distance	NOUN
bracis-28393	198	7	is	be	AUX
bracis-28393	198	8	asymmetric	asymmetric	ADJ
bracis-28393	198	9	.	.	PUNCT
bracis-28393	199	1	since	since	SCONJ
bracis-28393	199	2	we	we	PRON
bracis-28393	199	3	need	need	VERB
bracis-28393	199	4	to	to	PART
bracis-28393	199	5	choose	choose	VERB
bracis-28393	199	6	one	one	NUM
bracis-28393	199	7	of	of	ADP
bracis-28393	199	8	the	the	DET
bracis-28393	199	9	dags	dag	NOUN
bracis-28393	199	10	as	as	ADP
bracis-28393	199	11	reference	reference	NOUN
bracis-28393	199	12	,	,	PUNCT
bracis-28393	199	13	the	the	DET
bracis-28393	199	14	results	result	NOUN
bracis-28393	199	15	may	may	AUX
bracis-28393	199	16	be	be	AUX
bracis-28393	199	17	different	different	ADJ
bracis-28393	199	18	depending	depend	VERB
bracis-28393	199	19	on	on	ADP
bracis-28393	199	20	the	the	DET
bracis-28393	199	21	chosen	choose	VERB
bracis-28393	199	22	dag	dag	PROPN
bracis-28393	199	23	.	.	PUNCT
bracis-28393	200	1	however	however	ADV
bracis-28393	200	2	,	,	PUNCT
bracis-28393	200	3	our	our	PRON
bracis-28393	200	4	results	result	NOUN
bracis-28393	200	5	in	in	ADP
bracis-28393	200	6	sect	sect	NOUN
bracis-28393	200	7	.	.	PUNCT
bracis-28393	200	8	 	 	SPACE
bracis-28393	200	9	4	4	NUM
bracis-28393	200	10	showed	show	VERB
bracis-28393	200	11	these	these	DET
bracis-28393	200	12	differences	difference	NOUN
bracis-28393	200	13	were	be	AUX
bracis-28393	200	14	not	not	PART
bracis-28393	200	15	significant	significant	ADJ
bracis-28393	200	16	.	.	PUNCT
bracis-28393	201	1	3.8	3.8	NUM
bracis-28393	201	2	methodology	methodology	NOUN
bracis-28393	201	3	overview	overview	NOUN
bracis-28393	201	4	figure	figure	NOUN
bracis-28393	201	5	 	 	SPACE
bracis-28393	201	6	1	1	NUM
bracis-28393	201	7	presents	present	VERB
bracis-28393	201	8	an	an	DET
bracis-28393	201	9	overview	overview	NOUN
bracis-28393	201	10	of	of	ADP
bracis-28393	201	11	our	our	PRON
bracis-28393	201	12	methodology	methodology	NOUN
bracis-28393	201	13	.	.	PUNCT
bracis-28393	202	1	the	the	DET
bracis-28393	202	2	chebi	chebi	NOUN
bracis-28393	202	3	dataset	dataset	NOUN
bracis-28393	202	4	,	,	PUNCT
bracis-28393	202	5	in	in	ADP
bracis-28393	202	6	a	a	DET
bracis-28393	202	7	owl	owl	NOUN
bracis-28393	202	8	format	format	NOUN
bracis-28393	202	9	(	(	PUNCT
bracis-28393	202	10	chebi.owl	chebi.owl	NUM
bracis-28393	202	11	)	)	PUNCT
bracis-28393	202	12	,	,	PUNCT
bracis-28393	202	13	is	be	AUX
bracis-28393	202	14	preprocessed	preprocesse	VERB
bracis-28393	202	15	into	into	ADP
bracis-28393	202	16	a	a	DET
bracis-28393	202	17	dag	dag	NOUN
bracis-28393	202	18	,	,	PUNCT
bracis-28393	202	19	which	which	PRON
bracis-28393	202	20	is	be	AUX
bracis-28393	202	21	pruned	prune	VERB
bracis-28393	202	22	and	and	CCONJ
bracis-28393	202	23	saved	save	VERB
bracis-28393	202	24	in	in	ADP
bracis-28393	202	25	two	two	NUM
bracis-28393	202	26	files	file	NOUN
bracis-28393	202	27	:	:	PUNCT
bracis-28393	202	28	chebi.arff	chebi.arff	NUM
bracis-28393	202	29	and	and	CCONJ
bracis-28393	202	30	chebi.obj	chebi.obj	PROPN
bracis-28393	202	31	.	.	PUNCT
bracis-28393	203	1	each	each	DET
bracis-28393	203	2	method	method	NOUN
bracis-28393	203	3	from	from	ADP
bracis-28393	203	4	the	the	DET
bracis-28393	203	5	gt4sd	gt4sd	PROPN
bracis-28393	203	6	library	library	NOUN
bracis-28393	203	7	then	then	ADV
bracis-28393	203	8	generates	generate	VERB
bracis-28393	203	9	a	a	DET
bracis-28393	203	10	method.arff	method.arff	NOUN
bracis-28393	203	11	with	with	ADP
bracis-28393	203	12	molecules	molecule	NOUN
bracis-28393	203	13	.	.	PUNCT
bracis-28393	204	1	clus	clus	ADJ
bracis-28393	204	2	-	-	PUNCT
bracis-28393	204	3	hmc	hmc	PROPN
bracis-28393	204	4	classifier	classifier	NOUN
bracis-28393	204	5	is	be	AUX
bracis-28393	204	6	then	then	ADV
bracis-28393	204	7	trained	train	VERB
bracis-28393	204	8	with	with	ADP
bracis-28393	204	9	chebi.arff	chebi.arff	PROPN
bracis-28393	204	10	molecules	molecule	NOUN
bracis-28393	204	11	,	,	PUNCT
bracis-28393	204	12	making	make	VERB
bracis-28393	204	13	predictions	prediction	NOUN
bracis-28393	204	14	for	for	ADP
bracis-28393	204	15	the	the	DET
bracis-28393	204	16	molecules	molecule	NOUN
bracis-28393	204	17	in	in	ADP
bracis-28393	204	18	the	the	DET
bracis-28393	204	19	method.arff	method.arff	ADJ
bracis-28393	204	20	files	file	NOUN
bracis-28393	204	21	.	.	PUNCT
bracis-28393	205	1	the	the	DET
bracis-28393	205	2	predictions	prediction	NOUN
bracis-28393	205	3	are	be	AUX
bracis-28393	205	4	stored	store	VERB
bracis-28393	205	5	in	in	ADP
bracis-28393	205	6	a	a	DET
bracis-28393	205	7	method.pred.arff	method.pred.arff	ADJ
bracis-28393	205	8	file	file	NOUN
bracis-28393	205	9	,	,	PUNCT
bracis-28393	205	10	and	and	CCONJ
bracis-28393	205	11	converted	convert	VERB
bracis-28393	205	12	into	into	ADP
bracis-28393	205	13	the	the	DET
bracis-28393	205	14	method.obj	method.obj	PROPN
bracis-28393	205	15	format	format	NOUN
bracis-28393	205	16	,	,	PUNCT
bracis-28393	205	17	which	which	PRON
bracis-28393	205	18	is	be	AUX
bracis-28393	205	19	used	use	VERB
bracis-28393	205	20	along	along	ADP
bracis-28393	205	21	with	with	ADP
bracis-28393	205	22	the	the	DET
bracis-28393	205	23	chebi.obj	chebi.obj	NOUN
bracis-28393	205	24	to	to	PART
bracis-28393	205	25	generate	generate	VERB
bracis-28393	205	26	the	the	DET
bracis-28393	205	27	results	result	NOUN
bracis-28393	205	28	discussed	discuss	VERB
bracis-28393	205	29	in	in	ADP
bracis-28393	205	30	sect	sect	NOUN
bracis-28393	205	31	.	.	PUNCT
bracis-28393	205	32	 	 	SPACE
bracis-28393	206	1	4	4	X
bracis-28393	206	2	.	.	PUNCT
bracis-28393	207	1	all	all	DET
bracis-28393	207	2	our	our	PRON
bracis-28393	207	3	implementations	implementation	NOUN
bracis-28393	207	4	and	and	CCONJ
bracis-28393	207	5	datasets	dataset	NOUN
bracis-28393	207	6	are	be	AUX
bracis-28393	207	7	freely	freely	ADV
bracis-28393	207	8	availablefootnote	availablefootnote	ADP
bracis-28393	207	9	2	2	NUM
bracis-28393	207	10	.	.	PUNCT
bracis-28393	207	11	fig	fig	NOUN
bracis-28393	207	12	.	.	PUNCT
bracis-28393	208	1	1	1	X
bracis-28393	208	2	.	.	X
bracis-28393	208	3	illustration	illustration	NOUN
bracis-28393	208	4	of	of	ADP
bracis-28393	208	5	our	our	PRON
bracis-28393	208	6	proposed	propose	VERB
bracis-28393	208	7	methodology	methodology	NOUN
bracis-28393	208	8	.	.	PUNCT
bracis-28393	209	1	full	full	ADJ
bracis-28393	209	2	size	size	NOUN
bracis-28393	209	3	image	image	NOUN
bracis-28393	209	4	4	4	NUM
bracis-28393	209	5	results	result	NOUN
bracis-28393	209	6	and	and	CCONJ
bracis-28393	209	7	 	 	SPACE
bracis-28393	209	8	discussions	discussion	NOUN
bracis-28393	209	9	this	this	DET
bracis-28393	209	10	section	section	NOUN
bracis-28393	209	11	presents	present	VERB
bracis-28393	209	12	an	an	DET
bracis-28393	209	13	analysis	analysis	NOUN
bracis-28393	209	14	of	of	ADP
bracis-28393	209	15	our	our	PRON
bracis-28393	209	16	generated	generate	VERB
bracis-28393	209	17	molecules	molecule	NOUN
bracis-28393	209	18	.	.	PUNCT
bracis-28393	210	1	for	for	ADP
bracis-28393	210	2	each	each	PRON
bracis-28393	210	3	of	of	ADP
bracis-28393	210	4	the	the	DET
bracis-28393	210	5	six	six	NUM
bracis-28393	210	6	generators	generator	NOUN
bracis-28393	210	7	from	from	ADP
bracis-28393	210	8	the	the	DET
bracis-28393	210	9	gt4sd	gt4sd	PROPN
bracis-28393	210	10	toolkit	toolkit	NOUN
bracis-28393	210	11	,	,	PUNCT
bracis-28393	210	12	we	we	PRON
bracis-28393	210	13	generated	generate	VERB
bracis-28393	210	14	a	a	DET
bracis-28393	210	15	group	group	NOUN
bracis-28393	210	16	of	of	ADP
bracis-28393	210	17	2	2	NUM
bracis-28393	210	18	thousand	thousand	NUM
bracis-28393	210	19	molecules	molecule	NOUN
bracis-28393	210	20	.	.	PUNCT
bracis-28393	211	1	first	first	ADV
bracis-28393	211	2	,	,	PUNCT
bracis-28393	211	3	we	we	PRON
bracis-28393	211	4	analyze	analyze	VERB
bracis-28393	211	5	some	some	PRON
bracis-28393	211	6	of	of	ADP
bracis-28393	211	7	the	the	DET
bracis-28393	211	8	molecules	molecule	NOUN
bracis-28393	211	9	properties	property	NOUN
bracis-28393	211	10	,	,	PUNCT
bracis-28393	211	11	and	and	CCONJ
bracis-28393	211	12	visualize	visualize	VERB
bracis-28393	211	13	molecules	molecule	NOUN
bracis-28393	211	14	using	use	VERB
bracis-28393	211	15	their	their	PRON
bracis-28393	211	16	descriptors	descriptor	NOUN
bracis-28393	211	17	space	space	NOUN
bracis-28393	211	18	.	.	PUNCT
bracis-28393	212	1	next	next	ADV
bracis-28393	212	2	,	,	PUNCT
bracis-28393	212	3	we	we	PRON
bracis-28393	212	4	present	present	VERB
bracis-28393	212	5	the	the	DET
bracis-28393	212	6	classification	classification	NOUN
bracis-28393	212	7	of	of	ADP
bracis-28393	212	8	the	the	DET
bracis-28393	212	9	molecules	molecule	NOUN
bracis-28393	212	10	by	by	ADP
bracis-28393	212	11	the	the	DET
bracis-28393	212	12	clus	clus	ADJ
bracis-28393	212	13	-	-	PUNCT
bracis-28393	212	14	hmc	hmc	PROPN
bracis-28393	212	15	classifier	classifier	NOUN
bracis-28393	212	16	.	.	PUNCT
bracis-28393	213	1	internal	internal	ADJ
bracis-28393	213	2	and	and	CCONJ
bracis-28393	213	3	external	external	ADJ
bracis-28393	213	4	diversities	diversity	NOUN
bracis-28393	213	5	are	be	AUX
bracis-28393	213	6	then	then	ADV
bracis-28393	213	7	discussed	discuss	VERB
bracis-28393	213	8	,	,	PUNCT
bracis-28393	213	9	together	together	ADV
bracis-28393	213	10	with	with	ADP
bracis-28393	213	11	our	our	PRON
bracis-28393	213	12	proposed	propose	VERB
bracis-28393	213	13	hierarchical	hierarchical	ADJ
bracis-28393	213	14	 	 	SPACE
bracis-28393	213	15	distance	distance	NOUN
bracis-28393	213	16	.	.	PUNCT
bracis-28393	214	1	for	for	ADP
bracis-28393	214	2	each	each	DET
bracis-28393	214	3	molecule	molecule	NOUN
bracis-28393	214	4	,	,	PUNCT
bracis-28393	214	5	21	21	NUM
bracis-28393	214	6	descriptors	descriptor	NOUN
bracis-28393	214	7	were	be	AUX
bracis-28393	214	8	calculated	calculate	VERB
bracis-28393	214	9	,	,	PUNCT
bracis-28393	214	10	including	include	VERB
bracis-28393	214	11	molecular	molecular	ADJ
bracis-28393	214	12	weight	weight	NOUN
bracis-28393	214	13	,	,	PUNCT
bracis-28393	214	14	related	relate	VERB
bracis-28393	214	15	to	to	ADP
bracis-28393	214	16	the	the	DET
bracis-28393	214	17	number	number	NOUN
bracis-28393	214	18	and	and	CCONJ
bracis-28393	214	19	type	type	NOUN
bracis-28393	214	20	of	of	ADP
bracis-28393	214	21	the	the	DET
bracis-28393	214	22	molecule	molecule	NOUN
bracis-28393	214	23	atoms	atom	NOUN
bracis-28393	214	24	,	,	PUNCT
bracis-28393	214	25	plogp	plogp	NOUN
bracis-28393	214	26	,	,	PUNCT
bracis-28393	214	27	related	relate	VERB
bracis-28393	214	28	to	to	ADP
bracis-28393	214	29	the	the	DET
bracis-28393	214	30	solubility	solubility	NOUN
bracis-28393	214	31	of	of	ADP
bracis-28393	214	32	the	the	DET
bracis-28393	214	33	molecule	molecule	NOUN
bracis-28393	214	34	in	in	ADP
bracis-28393	214	35	water	water	NOUN
bracis-28393	214	36	,	,	PUNCT
bracis-28393	214	37	and	and	CCONJ
bracis-28393	214	38	all	all	DET
bracis-28393	214	39	properties	property	NOUN
bracis-28393	214	40	presented	present	VERB
bracis-28393	214	41	in	in	ADP
bracis-28393	214	42	sect	sect	NOUN
bracis-28393	214	43	.	.	PUNCT
bracis-28393	214	44	 	 	SPACE
bracis-28393	215	1	3.1	3.1	NUM
bracis-28393	215	2	.	.	PUNCT
bracis-28393	215	3	table	table	NOUN
bracis-28393	215	4	 	 	SPACE
bracis-28393	215	5	2	2	NUM
bracis-28393	215	6	presents	present	NOUN
bracis-28393	215	7	information	information	NOUN
bracis-28393	215	8	about	about	ADP
bracis-28393	215	9	some	some	PRON
bracis-28393	215	10	of	of	ADP
bracis-28393	215	11	the	the	DET
bracis-28393	215	12	most	most	ADV
bracis-28393	215	13	important	important	ADJ
bracis-28393	215	14	descriptors	descriptor	NOUN
bracis-28393	215	15	for	for	ADP
bracis-28393	215	16	each	each	DET
bracis-28393	215	17	generated	generate	VERB
bracis-28393	215	18	set	set	NOUN
bracis-28393	215	19	of	of	ADP
bracis-28393	215	20	molecules	molecule	NOUN
bracis-28393	215	21	.	.	PUNCT
bracis-28393	216	1	the	the	DET
bracis-28393	216	2	sets	set	NOUN
bracis-28393	216	3	generated	generate	VERB
bracis-28393	216	4	by	by	ADP
bracis-28393	216	5	the	the	DET
bracis-28393	216	6	aae	aae	PROPN
bracis-28393	216	7	model	model	NOUN
bracis-28393	216	8	differs	differ	VERB
bracis-28393	216	9	from	from	ADP
bracis-28393	216	10	the	the	DET
bracis-28393	216	11	other	other	ADJ
bracis-28393	216	12	sets	set	NOUN
bracis-28393	216	13	,	,	PUNCT
bracis-28393	216	14	having	have	VERB
bracis-28393	216	15	in	in	ADP
bracis-28393	216	16	general	general	ADJ
bracis-28393	216	17	higher	high	ADJ
bracis-28393	216	18	mean	mean	NOUN
bracis-28393	216	19	and	and	CCONJ
bracis-28393	216	20	variance	variance	NOUN
bracis-28393	216	21	for	for	ADP
bracis-28393	216	22	the	the	DET
bracis-28393	216	23	molecular	molecular	ADJ
bracis-28393	216	24	weight	weight	NOUN
bracis-28393	216	25	and	and	CCONJ
bracis-28393	216	26	plogp	plogp	NOUN
bracis-28393	216	27	descriptors	descriptor	NOUN
bracis-28393	216	28	.	.	PUNCT
bracis-28393	217	1	we	we	PRON
bracis-28393	217	2	can	can	AUX
bracis-28393	217	3	imply	imply	VERB
bracis-28393	217	4	that	that	SCONJ
bracis-28393	217	5	many	many	ADJ
bracis-28393	217	6	molecules	molecule	NOUN
bracis-28393	217	7	in	in	ADP
bracis-28393	217	8	this	this	DET
bracis-28393	217	9	set	set	NOUN
bracis-28393	217	10	violate	violate	NOUN
bracis-28393	217	11	at	at	ADV
bracis-28393	217	12	least	least	ADV
bracis-28393	217	13	one	one	NUM
bracis-28393	217	14	rule	rule	NOUN
bracis-28393	217	15	of	of	ADP
bracis-28393	217	16	the	the	DET
bracis-28393	217	17	ro5	ro5	ADJ
bracis-28393	217	18	rule	rule	NOUN
bracis-28393	217	19	.	.	PUNCT
bracis-28393	218	1	on	on	ADP
bracis-28393	218	2	the	the	DET
bracis-28393	218	3	other	other	ADJ
bracis-28393	218	4	hand	hand	NOUN
bracis-28393	218	5	,	,	PUNCT
bracis-28393	218	6	the	the	DET
bracis-28393	218	7	set	set	NOUN
bracis-28393	218	8	generated	generate	VERB
bracis-28393	218	9	by	by	ADP
bracis-28393	218	10	gcpn	gcpn	PROPN
bracis-28393	218	11	showed	show	VERB
bracis-28393	218	12	the	the	DET
bracis-28393	218	13	lowest	low	ADJ
bracis-28393	218	14	values	value	NOUN
bracis-28393	218	15	and	and	CCONJ
bracis-28393	218	16	variations	variation	NOUN
bracis-28393	218	17	for	for	ADP
bracis-28393	218	18	these	these	DET
bracis-28393	218	19	two	two	NUM
bracis-28393	218	20	 	 	SPACE
bracis-28393	218	21	properties	property	NOUN
bracis-28393	218	22	.	.	PUNCT
bracis-28393	219	1	table	table	NOUN
bracis-28393	219	2	2	2	NUM
bracis-28393	219	3	.	.	PUNCT
bracis-28393	220	1	statistics	statistic	NOUN
bracis-28393	220	2	from	from	ADP
bracis-28393	220	3	three	three	NUM
bracis-28393	220	4	proprieties	propriety	NOUN
bracis-28393	220	5	of	of	ADP
bracis-28393	220	6	the	the	DET
bracis-28393	220	7	molecules	molecule	NOUN
bracis-28393	220	8	sets.full	sets.full	PRON
bracis-28393	220	9	size	size	NOUN
bracis-28393	220	10	table	table	NOUN
bracis-28393	220	11	to	to	PART
bracis-28393	220	12	visualize	visualize	VERB
bracis-28393	220	13	the	the	DET
bracis-28393	220	14	multiple	multiple	ADJ
bracis-28393	220	15	dimensions	dimension	NOUN
bracis-28393	220	16	of	of	ADP
bracis-28393	220	17	the	the	DET
bracis-28393	220	18	molecules	molecule	NOUN
bracis-28393	220	19	,	,	PUNCT
bracis-28393	220	20	we	we	PRON
bracis-28393	220	21	applied	apply	VERB
bracis-28393	220	22	two	two	NUM
bracis-28393	220	23	dimensionality	dimensionality	NOUN
bracis-28393	220	24	reduction	reduction	NOUN
bracis-28393	220	25	methods	method	NOUN
bracis-28393	220	26	:	:	PUNCT
bracis-28393	220	27	principal	principal	ADJ
bracis-28393	220	28	component	component	NOUN
bracis-28393	220	29	analysis	analysis	NOUN
bracis-28393	220	30	(	(	PUNCT
bracis-28393	220	31	pca	pca	NOUN
bracis-28393	220	32	)	)	PUNCT
bracis-28393	220	33	 	 	SPACE
bracis-28393	221	1	[	[	X
bracis-28393	221	2	16	16	NUM
bracis-28393	221	3	]	]	PUNCT
bracis-28393	221	4	and	and	CCONJ
bracis-28393	221	5	uniform	uniform	ADJ
bracis-28393	221	6	manifold	manifold	ADJ
bracis-28393	221	7	approximation	approximation	NOUN
bracis-28393	221	8	and	and	CCONJ
bracis-28393	221	9	projection	projection	NOUN
bracis-28393	221	10	(	(	PUNCT
bracis-28393	221	11	umap	umap	ADJ
bracis-28393	221	12	)	)	PUNCT
bracis-28393	221	13	 	 	SPACE
bracis-28393	222	1	[	[	X
bracis-28393	222	2	22	22	NUM
bracis-28393	222	3	]	]	PUNCT
bracis-28393	222	4	.	.	PUNCT
bracis-28393	223	1	pca	pca	PROPN
bracis-28393	223	2	was	be	AUX
bracis-28393	223	3	applied	apply	VERB
bracis-28393	223	4	in	in	ADP
bracis-28393	223	5	the	the	DET
bracis-28393	223	6	a	a	DET
bracis-28393	223	7	dataset	dataset	NOUN
bracis-28393	223	8	with	with	ADP
bracis-28393	223	9	12	12	NUM
bracis-28393	223	10	thousand	thousand	NUM
bracis-28393	223	11	feature	feature	NOUN
bracis-28393	223	12	vectors	vector	NOUN
bracis-28393	223	13	(	(	PUNCT
bracis-28393	223	14	6	6	NUM
bracis-28393	223	15	methods	method	NOUN
bracis-28393	223	16	\(\times	\(\time	NOUN
bracis-28393	223	17	\	\	NOUN
bracis-28393	223	18	)	)	PUNCT
bracis-28393	223	19	2	2	NUM
bracis-28393	223	20	thousand	thousand	NUM
bracis-28393	223	21	molecules	molecule	NOUN
bracis-28393	223	22	)	)	PUNCT
bracis-28393	223	23	,	,	PUNCT
bracis-28393	223	24	each	each	DET
bracis-28393	223	25	one	one	NOUN
bracis-28393	223	26	with	with	ADP
bracis-28393	223	27	21	21	NUM
bracis-28393	223	28	dimensions	dimension	NOUN
bracis-28393	223	29	.	.	PUNCT
bracis-28393	224	1	pca	pca	PROPN
bracis-28393	224	2	was	be	AUX
bracis-28393	224	3	also	also	ADV
bracis-28393	224	4	applied	apply	VERB
bracis-28393	224	5	followed	follow	VERB
bracis-28393	224	6	by	by	ADP
bracis-28393	224	7	umap	umap	NOUN
bracis-28393	224	8	,	,	PUNCT
bracis-28393	224	9	which	which	PRON
bracis-28393	224	10	rearranges	rearrange	VERB
bracis-28393	224	11	data	datum	NOUN
bracis-28393	224	12	based	base	VERB
bracis-28393	224	13	on	on	ADP
bracis-28393	224	14	its	its	PRON
bracis-28393	224	15	proximity	proximity	NOUN
bracis-28393	224	16	.	.	PUNCT
bracis-28393	225	1	this	this	DET
bracis-28393	225	2	rearrangement	rearrangement	NOUN
bracis-28393	225	3	may	may	AUX
bracis-28393	225	4	help	help	VERB
bracis-28393	225	5	to	to	PART
bracis-28393	225	6	visualize	visualize	VERB
bracis-28393	225	7	overlapped	overlapped	ADJ
bracis-28393	225	8	data	datum	NOUN
bracis-28393	225	9	and	and	CCONJ
bracis-28393	225	10	clusters	cluster	NOUN
bracis-28393	225	11	of	of	ADP
bracis-28393	225	12	data	data	PROPN
bracis-28393	225	13	.	.	PUNCT
bracis-28393	226	1	figure	figure	NOUN
bracis-28393	226	2	 	 	SPACE
bracis-28393	226	3	2	2	NUM
bracis-28393	226	4	illustrates	illustrate	VERB
bracis-28393	226	5	how	how	SCONJ
bracis-28393	226	6	the	the	DET
bracis-28393	226	7	molecules	molecule	NOUN
bracis-28393	226	8	are	be	AUX
bracis-28393	226	9	distributed	distribute	VERB
bracis-28393	226	10	in	in	ADP
bracis-28393	226	11	the	the	DET
bracis-28393	226	12	pca	pca	PROPN
bracis-28393	226	13	and	and	CCONJ
bracis-28393	226	14	umap	umap	ADJ
bracis-28393	226	15	spaces	space	NOUN
bracis-28393	226	16	.	.	PUNCT
bracis-28393	227	1	the	the	DET
bracis-28393	227	2	most	most	ADV
bracis-28393	227	3	outstanding	outstanding	ADJ
bracis-28393	227	4	group	group	NOUN
bracis-28393	227	5	of	of	ADP
bracis-28393	227	6	molecules	molecule	NOUN
bracis-28393	227	7	are	be	AUX
bracis-28393	227	8	the	the	DET
bracis-28393	227	9	ones	one	NOUN
bracis-28393	227	10	generated	generate	VERB
bracis-28393	227	11	by	by	ADP
bracis-28393	227	12	aae	aae	PROPN
bracis-28393	227	13	and	and	CCONJ
bracis-28393	227	14	graphaf	graphaf	NOUN
bracis-28393	227	15	,	,	PUNCT
bracis-28393	227	16	while	while	SCONJ
bracis-28393	227	17	the	the	DET
bracis-28393	227	18	other	other	ADJ
bracis-28393	227	19	four	four	NUM
bracis-28393	227	20	groups	group	NOUN
bracis-28393	227	21	appear	appear	VERB
bracis-28393	227	22	to	to	PART
bracis-28393	227	23	be	be	AUX
bracis-28393	227	24	very	very	ADV
bracis-28393	227	25	similar	similar	ADJ
bracis-28393	227	26	to	to	ADP
bracis-28393	227	27	each	each	DET
bracis-28393	227	28	other	other	ADJ
bracis-28393	227	29	.	.	PUNCT
bracis-28393	228	1	although	although	SCONJ
bracis-28393	228	2	many	many	ADJ
bracis-28393	228	3	of	of	ADP
bracis-28393	228	4	the	the	DET
bracis-28393	228	5	points	point	NOUN
bracis-28393	228	6	in	in	ADP
bracis-28393	228	7	the	the	DET
bracis-28393	228	8	pca	pca	NOUN
bracis-28393	228	9	space	space	NOUN
bracis-28393	228	10	overlap	overlap	NOUN
bracis-28393	228	11	,	,	PUNCT
bracis-28393	228	12	we	we	PRON
bracis-28393	228	13	can	can	AUX
bracis-28393	228	14	see	see	VERB
bracis-28393	228	15	where	where	SCONJ
bracis-28393	228	16	each	each	DET
bracis-28393	228	17	group	group	NOUN
bracis-28393	228	18	is	be	AUX
bracis-28393	228	19	located	locate	VERB
bracis-28393	228	20	in	in	ADP
bracis-28393	228	21	relation	relation	NOUN
bracis-28393	228	22	to	to	ADP
bracis-28393	228	23	each	each	DET
bracis-28393	228	24	other	other	ADJ
bracis-28393	228	25	.	.	PUNCT
bracis-28393	229	1	in	in	ADP
bracis-28393	229	2	the	the	DET
bracis-28393	229	3	umap	umap	ADJ
bracis-28393	229	4	space	space	NOUN
bracis-28393	229	5	,	,	PUNCT
bracis-28393	229	6	the	the	DET
bracis-28393	229	7	points	point	NOUN
bracis-28393	229	8	hardly	hardly	ADV
bracis-28393	229	9	overlap	overlap	VERB
bracis-28393	229	10	,	,	PUNCT
bracis-28393	229	11	but	but	CCONJ
bracis-28393	229	12	it	it	PRON
bracis-28393	229	13	is	be	AUX
bracis-28393	229	14	hard	hard	ADJ
bracis-28393	229	15	to	to	PART
bracis-28393	229	16	define	define	VERB
bracis-28393	229	17	a	a	DET
bracis-28393	229	18	region	region	NOUN
bracis-28393	229	19	for	for	ADP
bracis-28393	229	20	each	each	DET
bracis-28393	229	21	group	group	NOUN
bracis-28393	229	22	of	of	ADP
bracis-28393	229	23	molecules	molecule	NOUN
bracis-28393	229	24	.	.	PUNCT
bracis-28393	230	1	fig	fig	NOUN
bracis-28393	230	2	.	.	PUNCT
bracis-28393	231	1	2	2	X
bracis-28393	231	2	.	.	X
bracis-28393	231	3	2d	2d	NOUN
bracis-28393	231	4	visualizations	visualization	NOUN
bracis-28393	231	5	of	of	ADP
bracis-28393	231	6	the	the	DET
bracis-28393	231	7	molecules	molecule	NOUN
bracis-28393	231	8	feature	feature	NOUN
bracis-28393	231	9	vectors	vector	NOUN
bracis-28393	231	10	.	.	PUNCT
bracis-28393	232	1	full	full	ADJ
bracis-28393	232	2	size	size	NOUN
bracis-28393	232	3	image	image	NOUN
bracis-28393	232	4	clus	clus	NOUN
bracis-28393	232	5	-	-	PUNCT
bracis-28393	232	6	hmc	hmc	PROPN
bracis-28393	232	7	was	be	AUX
bracis-28393	232	8	trained	train	VERB
bracis-28393	232	9	with	with	ADP
bracis-28393	232	10	a	a	DET
bracis-28393	232	11	10	10	NUM
bracis-28393	232	12	-	-	ADJ
bracis-28393	232	13	fold	fold	ADJ
bracis-28393	232	14	cross	cross	ADJ
bracis-28393	232	15	-	-	ADJ
bracis-28393	232	16	validation	validation	ADJ
bracis-28393	232	17	strategy	strategy	NOUN
bracis-28393	232	18	using	use	VERB
bracis-28393	232	19	the	the	DET
bracis-28393	232	20	35032	35032	NUM
bracis-28393	232	21	molecules	molecule	NOUN
bracis-28393	232	22	extracted	extract	VERB
bracis-28393	232	23	from	from	ADP
bracis-28393	232	24	the	the	DET
bracis-28393	232	25	chebi	chebi	NOUN
bracis-28393	232	26	dataset	dataset	NOUN
bracis-28393	232	27	.	.	PUNCT
bracis-28393	233	1	we	we	PRON
bracis-28393	233	2	used	use	VERB
bracis-28393	233	3	the	the	DET
bracis-28393	233	4	area	area	NOUN
bracis-28393	233	5	under	under	ADP
bracis-28393	233	6	receiver	receiver	NOUN
bracis-28393	233	7	operating	operate	VERB
bracis-28393	233	8	characteristic	characteristic	NOUN
bracis-28393	233	9	(	(	PUNCT
bracis-28393	233	10	auroc	auroc	NOUN
bracis-28393	233	11	)	)	PUNCT
bracis-28393	233	12	and	and	CCONJ
bracis-28393	233	13	the	the	DET
bracis-28393	233	14	area	area	NOUN
bracis-28393	233	15	under	under	ADP
bracis-28393	233	16	precision	precision	NOUN
bracis-28393	233	17	recall	recall	NOUN
bracis-28393	233	18	curve	curve	PROPN
bracis-28393	233	19	 	 	SPACE
bracis-28393	233	20	(	(	PUNCT
bracis-28393	233	21	auprc	auprc	PROPN
bracis-28393	233	22	)	)	PUNCT
bracis-28393	233	23	to	to	PART
bracis-28393	233	24	evaluate	evaluate	VERB
bracis-28393	233	25	the	the	DET
bracis-28393	233	26	classifier	classifier	NOUN
bracis-28393	233	27	.	.	PUNCT
bracis-28393	234	1	auroc	auroc	NOUN
bracis-28393	234	2	measures	measure	VERB
bracis-28393	234	3	the	the	DET
bracis-28393	234	4	ability	ability	NOUN
bracis-28393	234	5	of	of	ADP
bracis-28393	234	6	a	a	DET
bracis-28393	234	7	classifier	classifier	NOUN
bracis-28393	234	8	to	to	PART
bracis-28393	234	9	distinguish	distinguish	VERB
bracis-28393	234	10	between	between	ADP
bracis-28393	234	11	positive	positive	ADJ
bracis-28393	234	12	and	and	CCONJ
bracis-28393	234	13	negative	negative	ADJ
bracis-28393	234	14	classes	class	NOUN
bracis-28393	234	15	,	,	PUNCT
bracis-28393	234	16	while	while	SCONJ
bracis-28393	234	17	auprc	auprc	ADJ
bracis-28393	234	18	summarizes	summarize	NOUN
bracis-28393	234	19	the	the	DET
bracis-28393	234	20	relationship	relationship	NOUN
bracis-28393	234	21	between	between	ADP
bracis-28393	234	22	precision	precision	NOUN
bracis-28393	234	23	and	and	CCONJ
bracis-28393	234	24	recall	recall	NOUN
bracis-28393	234	25	.	.	PUNCT
bracis-28393	235	1	table	table	NOUN
bracis-28393	235	2	 	 	SPACE
bracis-28393	235	3	3	3	NUM
bracis-28393	235	4	shows	show	VERB
bracis-28393	235	5	the	the	DET
bracis-28393	235	6	average	average	ADJ
bracis-28393	235	7	auprc	auprc	ADJ
bracis-28393	235	8	and	and	CCONJ
bracis-28393	235	9	auroc	auroc	NOUN
bracis-28393	235	10	values	value	NOUN
bracis-28393	235	11	obtained	obtain	VERB
bracis-28393	235	12	.	.	PUNCT
bracis-28393	236	1	the	the	DET
bracis-28393	236	2	values	value	NOUN
bracis-28393	236	3	are	be	AUX
bracis-28393	236	4	considerably	considerably	ADV
bracis-28393	236	5	high	high	ADJ
bracis-28393	236	6	,	,	PUNCT
bracis-28393	236	7	except	except	SCONJ
bracis-28393	236	8	for	for	ADP
bracis-28393	236	9	the	the	DET
bracis-28393	236	10	simple	simple	ADJ
bracis-28393	236	11	average	average	NOUN
bracis-28393	236	12	auprc	auprc	NOUN
bracis-28393	236	13	which	which	PRON
bracis-28393	236	14	does	do	AUX
bracis-28393	236	15	not	not	PART
bracis-28393	236	16	consider	consider	VERB
bracis-28393	236	17	class	class	NOUN
bracis-28393	236	18	imbalance	imbalance	NOUN
bracis-28393	236	19	.	.	PUNCT
bracis-28393	237	1	table	table	NOUN
bracis-28393	237	2	3	3	NUM
bracis-28393	237	3	.	.	PUNCT
bracis-28393	237	4	hierarchical	hierarchical	ADJ
bracis-28393	237	5	multi	multi	ADJ
bracis-28393	237	6	-	-	ADJ
bracis-28393	237	7	label	label	ADJ
bracis-28393	237	8	classifier	classifier	NOUN
bracis-28393	237	9	results.full	results.full	NOUN
bracis-28393	237	10	size	size	NOUN
bracis-28393	237	11	table	table	NOUN
bracis-28393	237	12	we	we	PRON
bracis-28393	237	13	classified	classify	VERB
bracis-28393	237	14	the	the	DET
bracis-28393	237	15	molecules	molecule	NOUN
bracis-28393	237	16	into	into	ADP
bracis-28393	237	17	classes	class	NOUN
bracis-28393	237	18	of	of	ADP
bracis-28393	237	19	the	the	DET
bracis-28393	237	20	chebi	chebi	NOUN
bracis-28393	237	21	taxonomy	taxonomy	NOUN
bracis-28393	237	22	.	.	PUNCT
bracis-28393	238	1	tables	table	NOUN
bracis-28393	238	2	 	 	SPACE
bracis-28393	238	3	4	4	NUM
bracis-28393	238	4	and	and	CCONJ
bracis-28393	238	5	5	5	NUM
bracis-28393	238	6	present	present	ADJ
bracis-28393	238	7	information	information	NOUN
bracis-28393	238	8	about	about	ADP
bracis-28393	238	9	the	the	DET
bracis-28393	238	10	role	role	NOUN
bracis-28393	238	11	and	and	CCONJ
bracis-28393	238	12	structural	structural	ADJ
bracis-28393	238	13	dags	dag	NOUN
bracis-28393	238	14	for	for	ADP
bracis-28393	238	15	the	the	DET
bracis-28393	238	16	molecules	molecule	NOUN
bracis-28393	238	17	generated	generate	VERB
bracis-28393	238	18	by	by	ADP
bracis-28393	238	19	each	each	DET
bracis-28393	238	20	method	method	NOUN
bracis-28393	238	21	.	.	PUNCT
bracis-28393	239	1	although	although	SCONJ
bracis-28393	239	2	we	we	PRON
bracis-28393	239	3	can	can	AUX
bracis-28393	239	4	provide	provide	VERB
bracis-28393	239	5	the	the	DET
bracis-28393	239	6	information	information	NOUN
bracis-28393	239	7	individually	individually	ADV
bracis-28393	239	8	for	for	ADP
bracis-28393	239	9	each	each	DET
bracis-28393	239	10	molecule	molecule	NOUN
bracis-28393	239	11	,	,	PUNCT
bracis-28393	239	12	we	we	PRON
bracis-28393	239	13	show	show	VERB
bracis-28393	239	14	the	the	DET
bracis-28393	239	15	results	result	NOUN
bracis-28393	239	16	for	for	ADP
bracis-28393	239	17	groups	group	NOUN
bracis-28393	239	18	of	of	ADP
bracis-28393	239	19	molecules	molecule	NOUN
bracis-28393	239	20	in	in	ADP
bracis-28393	239	21	order	order	NOUN
bracis-28393	239	22	to	to	PART
bracis-28393	239	23	have	have	AUX
bracis-28393	239	24	a	a	DET
bracis-28393	239	25	general	general	ADJ
bracis-28393	239	26	view	view	NOUN
bracis-28393	239	27	of	of	ADP
bracis-28393	239	28	the	the	DET
bracis-28393	239	29	properties	property	NOUN
bracis-28393	239	30	generated	generate	VERB
bracis-28393	239	31	by	by	ADP
bracis-28393	239	32	each	each	DET
bracis-28393	239	33	method	method	NOUN
bracis-28393	239	34	.	.	PUNCT
bracis-28393	240	1	we	we	PRON
bracis-28393	240	2	can	can	AUX
bracis-28393	240	3	observe	observe	VERB
bracis-28393	240	4	that	that	SCONJ
bracis-28393	240	5	the	the	DET
bracis-28393	240	6	organ	organ	NOUN
bracis-28393	240	7	,	,	PUNCT
bracis-28393	240	8	vae	vae	PROPN
bracis-28393	240	9	and	and	CCONJ
bracis-28393	240	10	moler	moler	PROPN
bracis-28393	240	11	methods	method	NOUN
bracis-28393	240	12	have	have	VERB
bracis-28393	240	13	close	close	ADJ
bracis-28393	240	14	statistics	statistic	NOUN
bracis-28393	240	15	,	,	PUNCT
bracis-28393	240	16	suggesting	suggest	VERB
bracis-28393	240	17	that	that	SCONJ
bracis-28393	240	18	their	their	PRON
bracis-28393	240	19	generated	generate	VERB
bracis-28393	240	20	molecules	molecule	NOUN
bracis-28393	240	21	are	be	AUX
bracis-28393	240	22	similar	similar	ADJ
bracis-28393	240	23	to	to	ADP
bracis-28393	240	24	each	each	DET
bracis-28393	240	25	other	other	ADJ
bracis-28393	240	26	.	.	PUNCT
bracis-28393	241	1	this	this	DET
bracis-28393	241	2	same	same	ADJ
bracis-28393	241	3	analysis	analysis	NOUN
bracis-28393	241	4	can	can	AUX
bracis-28393	241	5	be	be	AUX
bracis-28393	241	6	done	do	VERB
bracis-28393	241	7	with	with	ADP
bracis-28393	241	8	gcpn	gcpn	NOUN
bracis-28393	241	9	and	and	CCONJ
bracis-28393	241	10	graphaf	graphaf	NOUN
bracis-28393	241	11	.	.	PUNCT
bracis-28393	242	1	the	the	DET
bracis-28393	242	2	molecules	molecule	NOUN
bracis-28393	242	3	generated	generate	VERB
bracis-28393	242	4	by	by	ADP
bracis-28393	242	5	aae	aae	PROPN
bracis-28393	242	6	are	be	AUX
bracis-28393	242	7	the	the	DET
bracis-28393	242	8	ones	one	NOUN
bracis-28393	242	9	that	that	PRON
bracis-28393	242	10	differ	differ	VERB
bracis-28393	242	11	the	the	DET
bracis-28393	242	12	most	most	ADJ
bracis-28393	242	13	from	from	ADP
bracis-28393	242	14	the	the	DET
bracis-28393	242	15	other	other	ADJ
bracis-28393	242	16	groups	group	NOUN
bracis-28393	242	17	of	of	ADP
bracis-28393	242	18	molecules	molecule	NOUN
bracis-28393	242	19	.	.	PUNCT
bracis-28393	243	1	table	table	NOUN
bracis-28393	243	2	4	4	NUM
bracis-28393	243	3	.	.	PUNCT
bracis-28393	243	4	role	role	NOUN
bracis-28393	243	5	graph	graph	NOUN
bracis-28393	243	6	information	information	NOUN
bracis-28393	243	7	of	of	ADP
bracis-28393	243	8	the	the	DET
bracis-28393	243	9	chebi	chebi	NOUN
bracis-28393	243	10	molecules	molecule	NOUN
bracis-28393	243	11	set.full	set.full	NOUN
bracis-28393	243	12	size	size	NOUN
bracis-28393	243	13	table	table	NOUN
bracis-28393	243	14	table	table	NOUN
bracis-28393	243	15	5	5	NUM
bracis-28393	243	16	.	.	PUNCT
bracis-28393	243	17	structure	structure	NOUN
bracis-28393	243	18	graph	graph	NOUN
bracis-28393	243	19	information	information	NOUN
bracis-28393	243	20	of	of	ADP
bracis-28393	243	21	the	the	DET
bracis-28393	243	22	chebi	chebi	NOUN
bracis-28393	243	23	molecules	molecule	NOUN
bracis-28393	243	24	set.full	set.full	NOUN
bracis-28393	243	25	size	size	NOUN
bracis-28393	243	26	table	table	NOUN
bracis-28393	243	27	table	table	NOUN
bracis-28393	243	28	 	 	SPACE
bracis-28393	243	29	6	6	NUM
bracis-28393	243	30	shows	show	VERB
bracis-28393	243	31	some	some	DET
bracis-28393	243	32	classes	class	NOUN
bracis-28393	243	33	predicted	predict	VERB
bracis-28393	243	34	by	by	ADP
bracis-28393	243	35	the	the	DET
bracis-28393	243	36	hierarchical	hierarchical	ADJ
bracis-28393	243	37	classifier	classifier	NOUN
bracis-28393	243	38	for	for	ADP
bracis-28393	243	39	the	the	DET
bracis-28393	243	40	generated	generate	VERB
bracis-28393	243	41	molecules	molecule	NOUN
bracis-28393	243	42	,	,	PUNCT
bracis-28393	243	43	and	and	CCONJ
bracis-28393	243	44	the	the	DET
bracis-28393	243	45	corresponding	correspond	VERB
bracis-28393	243	46	classification	classification	NOUN
bracis-28393	243	47	percentages	percentage	NOUN
bracis-28393	243	48	.	.	PUNCT
bracis-28393	244	1	the	the	DET
bracis-28393	244	2	classes	class	NOUN
bracis-28393	244	3	include	include	VERB
bracis-28393	244	4	biochemical	biochemical	ADJ
bracis-28393	244	5	functions	function	NOUN
bracis-28393	244	6	,	,	PUNCT
bracis-28393	244	7	metabolites	metabolite	NOUN
bracis-28393	244	8	and	and	CCONJ
bracis-28393	244	9	subclasses	subclass	NOUN
bracis-28393	244	10	of	of	ADP
bracis-28393	244	11	metabolites	metabolite	NOUN
bracis-28393	244	12	,	,	PUNCT
bracis-28393	244	13	alkaloids	alkaloid	NOUN
bracis-28393	244	14	and	and	CCONJ
bracis-28393	244	15	an	an	DET
bracis-28393	244	16	alkaloid	alkaloid	ADJ
bracis-28393	244	17	subclass	subclass	NOUN
bracis-28393	244	18	.	.	PUNCT
bracis-28393	245	1	with	with	ADP
bracis-28393	245	2	the	the	DET
bracis-28393	245	3	hierarchical	hierarchical	ADJ
bracis-28393	245	4	classification	classification	NOUN
bracis-28393	245	5	,	,	PUNCT
bracis-28393	245	6	we	we	PRON
bracis-28393	245	7	can	can	AUX
bracis-28393	245	8	reduce	reduce	VERB
bracis-28393	245	9	the	the	DET
bracis-28393	245	10	number	number	NOUN
bracis-28393	245	11	of	of	ADP
bracis-28393	245	12	molecules	molecule	NOUN
bracis-28393	245	13	to	to	PART
bracis-28393	245	14	search	search	VERB
bracis-28393	245	15	,	,	PUNCT
bracis-28393	245	16	allowing	allow	VERB
bracis-28393	245	17	a	a	DET
bracis-28393	245	18	more	more	ADV
bracis-28393	245	19	localized	localized	ADJ
bracis-28393	245	20	and	and	CCONJ
bracis-28393	245	21	focused	focused	ADJ
bracis-28393	245	22	search	search	NOUN
bracis-28393	245	23	on	on	ADP
bracis-28393	245	24	certain	certain	ADJ
bracis-28393	245	25	classes	class	NOUN
bracis-28393	245	26	or	or	CCONJ
bracis-28393	245	27	chemical	chemical	NOUN
bracis-28393	245	28	characteristics	characteristic	NOUN
bracis-28393	245	29	.	.	PUNCT
bracis-28393	246	1	some	some	PRON
bracis-28393	246	2	of	of	ADP
bracis-28393	246	3	the	the	DET
bracis-28393	246	4	predicted	predict	VERB
bracis-28393	246	5	classes	class	NOUN
bracis-28393	246	6	have	have	VERB
bracis-28393	246	7	medicinal	medicinal	ADJ
bracis-28393	246	8	and	and	CCONJ
bracis-28393	246	9	pharmacological	pharmacological	ADJ
bracis-28393	246	10	potential	potential	NOUN
bracis-28393	246	11	,	,	PUNCT
bracis-28393	246	12	such	such	ADJ
bracis-28393	246	13	as	as	ADP
bracis-28393	246	14	harmala	harmala	NOUN
bracis-28393	246	15	alkaloids	alkaloid	NOUN
bracis-28393	246	16	 	 	SPACE
bracis-28393	246	17	[	[	X
bracis-28393	246	18	20	20	NUM
bracis-28393	246	19	]	]	PUNCT
bracis-28393	246	20	,	,	PUNCT
bracis-28393	246	21	and	and	CCONJ
bracis-28393	246	22	are	be	AUX
bracis-28393	246	23	present	present	ADJ
bracis-28393	246	24	in	in	ADP
bracis-28393	246	25	pharmaceutical	pharmaceutical	ADJ
bracis-28393	246	26	drug	drug	NOUN
bracis-28393	246	27	compounds	compound	NOUN
bracis-28393	246	28	,	,	PUNCT
bracis-28393	246	29	such	such	ADJ
bracis-28393	246	30	as	as	ADP
bracis-28393	246	31	metabolites	metabolite	NOUN
bracis-28393	246	32	 	 	SPACE
bracis-28393	247	1	[	[	PUNCT
bracis-28393	247	2	11	11	NUM
bracis-28393	247	3	]	]	PUNCT
bracis-28393	247	4	.	.	PUNCT
bracis-28393	248	1	table	table	NOUN
bracis-28393	248	2	6	6	NUM
bracis-28393	248	3	.	.	PUNCT
bracis-28393	249	1	percentage	percentage	NOUN
bracis-28393	249	2	of	of	ADP
bracis-28393	249	3	molecules	molecule	NOUN
bracis-28393	249	4	classified	classify	VERB
bracis-28393	249	5	in	in	ADP
bracis-28393	249	6	some	some	DET
bracis-28393	249	7	classes	class	NOUN
bracis-28393	249	8	of	of	ADP
bracis-28393	249	9	the	the	DET
bracis-28393	249	10	chebi	chebi	NOUN
bracis-28393	250	1	taxonomy.full	taxonomy.full	PRON
bracis-28393	250	2	size	size	NOUN
bracis-28393	250	3	table	table	NOUN
bracis-28393	250	4	we	we	PRON
bracis-28393	250	5	used	use	VERB
bracis-28393	250	6	internal	internal	ADJ
bracis-28393	250	7	and	and	CCONJ
bracis-28393	250	8	external	external	ADJ
bracis-28393	250	9	diversity	diversity	NOUN
bracis-28393	250	10	to	to	PART
bracis-28393	250	11	verify	verify	VERB
bracis-28393	250	12	the	the	DET
bracis-28393	250	13	similarities	similarity	NOUN
bracis-28393	250	14	of	of	ADP
bracis-28393	250	15	the	the	DET
bracis-28393	250	16	groups	group	NOUN
bracis-28393	250	17	of	of	ADP
bracis-28393	250	18	molecules	molecule	NOUN
bracis-28393	250	19	.	.	PUNCT
bracis-28393	251	1	the	the	DET
bracis-28393	251	2	main	main	ADJ
bracis-28393	251	3	diagonal	diagonal	NOUN
bracis-28393	251	4	of	of	ADP
bracis-28393	251	5	table	table	NOUN
bracis-28393	251	6	 	 	SPACE
bracis-28393	251	7	7	7	NUM
bracis-28393	251	8	shows	show	VERB
bracis-28393	251	9	the	the	DET
bracis-28393	251	10	internal	internal	ADJ
bracis-28393	251	11	diversity	diversity	NOUN
bracis-28393	251	12	,	,	PUNCT
bracis-28393	251	13	while	while	SCONJ
bracis-28393	251	14	the	the	DET
bracis-28393	251	15	external	external	ADJ
bracis-28393	251	16	diversity	diversity	NOUN
bracis-28393	251	17	is	be	AUX
bracis-28393	251	18	shown	show	VERB
bracis-28393	251	19	in	in	ADP
bracis-28393	251	20	the	the	DET
bracis-28393	251	21	other	other	ADJ
bracis-28393	251	22	cells	cell	NOUN
bracis-28393	251	23	.	.	PUNCT
bracis-28393	252	1	three	three	NUM
bracis-28393	252	2	main	main	ADJ
bracis-28393	252	3	observations	observation	NOUN
bracis-28393	252	4	can	can	AUX
bracis-28393	252	5	be	be	AUX
bracis-28393	252	6	made	make	VERB
bracis-28393	252	7	:	:	PUNCT
bracis-28393	252	8	i	i	PRON
bracis-28393	252	9	)	)	PUNCT
bracis-28393	252	10	the	the	DET
bracis-28393	252	11	graphaf	graphaf	NOUN
bracis-28393	252	12	and	and	CCONJ
bracis-28393	252	13	gcpn	gcpn	NOUN
bracis-28393	252	14	molecules	molecule	NOUN
bracis-28393	252	15	have	have	VERB
bracis-28393	252	16	the	the	DET
bracis-28393	252	17	highest	high	ADJ
bracis-28393	252	18	internal	internal	ADJ
bracis-28393	252	19	diversities	diversity	NOUN
bracis-28393	252	20	;	;	PUNCT
bracis-28393	252	21	ii	ii	X
bracis-28393	252	22	)	)	PUNCT
bracis-28393	252	23	the	the	DET
bracis-28393	252	24	molecules	molecule	NOUN
bracis-28393	252	25	generated	generate	VERB
bracis-28393	252	26	by	by	ADP
bracis-28393	252	27	graphaf	graphaf	NOUN
bracis-28393	252	28	and	and	CCONJ
bracis-28393	252	29	gcpn	gcpn	NOUN
bracis-28393	252	30	have	have	VERB
bracis-28393	252	31	the	the	DET
bracis-28393	252	32	highest	high	ADJ
bracis-28393	252	33	external	external	ADJ
bracis-28393	252	34	diversities	diversity	NOUN
bracis-28393	252	35	;	;	PUNCT
bracis-28393	252	36	and	and	CCONJ
bracis-28393	252	37	iii	iii	X
bracis-28393	252	38	)	)	PUNCT
bracis-28393	252	39	the	the	DET
bracis-28393	252	40	molecules	molecule	NOUN
bracis-28393	252	41	generated	generate	VERB
bracis-28393	252	42	by	by	ADP
bracis-28393	252	43	aae	aae	PROPN
bracis-28393	252	44	and	and	CCONJ
bracis-28393	252	45	vae	vae	PROPN
bracis-28393	252	46	have	have	VERB
bracis-28393	252	47	the	the	DET
bracis-28393	252	48	smallest	small	ADJ
bracis-28393	252	49	external	external	ADJ
bracis-28393	252	50	diversities	diversity	NOUN
bracis-28393	252	51	.	.	PUNCT
bracis-28393	253	1	these	these	DET
bracis-28393	253	2	observations	observation	NOUN
bracis-28393	253	3	are	be	AUX
bracis-28393	253	4	useful	useful	ADJ
bracis-28393	253	5	to	to	PART
bracis-28393	253	6	interpret	interpret	VERB
bracis-28393	253	7	the	the	DET
bracis-28393	253	8	relations	relation	NOUN
bracis-28393	253	9	between	between	ADP
bracis-28393	253	10	the	the	DET
bracis-28393	253	11	sets	set	NOUN
bracis-28393	253	12	of	of	ADP
bracis-28393	253	13	molecules	molecule	NOUN
bracis-28393	253	14	,	,	PUNCT
bracis-28393	253	15	and	and	CCONJ
bracis-28393	253	16	as	as	ADP
bracis-28393	253	17	a	a	DET
bracis-28393	253	18	baseline	baseline	NOUN
bracis-28393	253	19	to	to	PART
bracis-28393	253	20	experiment	experiment	VERB
bracis-28393	253	21	if	if	SCONJ
bracis-28393	253	22	our	our	PRON
bracis-28393	253	23	proposed	propose	VERB
bracis-28393	253	24	hierarchical	hierarchical	ADJ
bracis-28393	253	25	distance	distance	NOUN
bracis-28393	253	26	is	be	AUX
bracis-28393	253	27	also	also	ADV
bracis-28393	253	28	capable	capable	ADJ
bracis-28393	253	29	to	to	PART
bracis-28393	253	30	capture	capture	VERB
bracis-28393	253	31	these	these	DET
bracis-28393	253	32	 	 	SPACE
bracis-28393	253	33	relations	relation	NOUN
bracis-28393	253	34	.	.	PUNCT
bracis-28393	254	1	table	table	NOUN
bracis-28393	254	2	7	7	NUM
bracis-28393	254	3	.	.	PUNCT
bracis-28393	254	4	internal	internal	ADJ
bracis-28393	254	5	and	and	CCONJ
bracis-28393	254	6	external	external	ADJ
bracis-28393	254	7	diversity	diversity	NOUN
bracis-28393	254	8	between	between	ADP
bracis-28393	254	9	sets	set	NOUN
bracis-28393	254	10	of	of	ADP
bracis-28393	254	11	molecules.full	molecules.full	ADJ
bracis-28393	254	12	size	size	NOUN
bracis-28393	254	13	table	table	NOUN
bracis-28393	254	14	given	give	VERB
bracis-28393	254	15	the	the	DET
bracis-28393	254	16	difficulty	difficulty	NOUN
bracis-28393	254	17	to	to	PART
bracis-28393	254	18	visualize	visualize	VERB
bracis-28393	254	19	groups	group	NOUN
bracis-28393	254	20	of	of	ADP
bracis-28393	254	21	molecules	molecule	NOUN
bracis-28393	254	22	in	in	ADP
bracis-28393	254	23	fig	fig	NOUN
bracis-28393	254	24	.	.	PUNCT
bracis-28393	254	25	 	 	SPACE
bracis-28393	255	1	2	2	NUM
bracis-28393	255	2	,	,	PUNCT
bracis-28393	255	3	fig	fig	NOUN
bracis-28393	255	4	.	.	PUNCT
bracis-28393	255	5	 	 	SPACE
bracis-28393	256	1	3	3	NUM
bracis-28393	256	2	shows	show	VERB
bracis-28393	256	3	only	only	ADV
bracis-28393	256	4	molecules	molecule	NOUN
bracis-28393	256	5	generated	generate	VERB
bracis-28393	256	6	by	by	ADP
bracis-28393	256	7	organ	organ	NOUN
bracis-28393	256	8	and	and	CCONJ
bracis-28393	256	9	vae	vae	PROPN
bracis-28393	256	10	.	.	PUNCT
bracis-28393	257	1	they	they	PRON
bracis-28393	257	2	were	be	AUX
bracis-28393	257	3	chosen	choose	VERB
bracis-28393	257	4	to	to	PART
bracis-28393	257	5	validate	validate	VERB
bracis-28393	257	6	how	how	SCONJ
bracis-28393	257	7	our	our	PRON
bracis-28393	257	8	hierarchical	hierarchical	ADJ
bracis-28393	257	9	distance	distance	NOUN
bracis-28393	257	10	evaluated	evaluate	VERB
bracis-28393	257	11	two	two	NUM
bracis-28393	257	12	similar	similar	ADJ
bracis-28393	257	13	sets	set	NOUN
bracis-28393	257	14	of	of	ADP
bracis-28393	257	15	molecules	molecule	NOUN
bracis-28393	257	16	.	.	PUNCT
bracis-28393	258	1	since	since	SCONJ
bracis-28393	258	2	the	the	DET
bracis-28393	258	3	groups	group	NOUN
bracis-28393	258	4	are	be	AUX
bracis-28393	258	5	close	close	ADJ
bracis-28393	258	6	,	,	PUNCT
bracis-28393	258	7	a	a	DET
bracis-28393	258	8	small	small	ADJ
bracis-28393	258	9	value	value	NOUN
bracis-28393	258	10	is	be	AUX
bracis-28393	258	11	expected	expect	VERB
bracis-28393	258	12	.	.	PUNCT
bracis-28393	259	1	figure	figure	VERB
bracis-28393	259	2	 	 	SPACE
bracis-28393	259	3	4	4	NUM
bracis-28393	259	4	shows	show	VERB
bracis-28393	259	5	the	the	DET
bracis-28393	259	6	distributions	distribution	NOUN
bracis-28393	259	7	of	of	ADP
bracis-28393	259	8	the	the	DET
bracis-28393	259	9	same	same	ADJ
bracis-28393	259	10	molecules	molecule	NOUN
bracis-28393	259	11	over	over	ADP
bracis-28393	259	12	the	the	DET
bracis-28393	259	13	dag	dag	PROPN
bracis-28393	259	14	nodes	node	NOUN
bracis-28393	259	15	.	.	PUNCT
bracis-28393	260	1	again	again	ADV
bracis-28393	260	2	,	,	PUNCT
bracis-28393	260	3	the	the	DET
bracis-28393	260	4	distributions	distribution	NOUN
bracis-28393	260	5	are	be	AUX
bracis-28393	260	6	very	very	ADV
bracis-28393	260	7	similar	similar	ADJ
bracis-28393	260	8	,	,	PUNCT
bracis-28393	260	9	and	and	CCONJ
bracis-28393	260	10	the	the	DET
bracis-28393	260	11	hierarchical	hierarchical	ADJ
bracis-28393	260	12	distance	distance	NOUN
bracis-28393	260	13	should	should	AUX
bracis-28393	260	14	be	be	AUX
bracis-28393	260	15	small	small	ADJ
bracis-28393	260	16	.	.	PUNCT
bracis-28393	261	1	fig	fig	NOUN
bracis-28393	261	2	.	.	PUNCT
bracis-28393	262	1	3	3	X
bracis-28393	262	2	.	.	X
bracis-28393	262	3	2d	2d	NOUN
bracis-28393	262	4	visualizations	visualization	NOUN
bracis-28393	262	5	of	of	ADP
bracis-28393	262	6	organ	organ	NOUN
bracis-28393	262	7	and	and	CCONJ
bracis-28393	262	8	vae	vae	PROPN
bracis-28393	262	9	generated	generate	VERB
bracis-28393	262	10	molecules	molecule	NOUN
bracis-28393	262	11	.	.	PUNCT
bracis-28393	263	1	full	full	ADJ
bracis-28393	263	2	size	size	NOUN
bracis-28393	263	3	image	image	NOUN
bracis-28393	263	4	fig	fig	NOUN
bracis-28393	263	5	.	.	PUNCT
bracis-28393	264	1	4	4	X
bracis-28393	264	2	.	.	X
bracis-28393	264	3	comparison	comparison	NOUN
bracis-28393	264	4	of	of	ADP
bracis-28393	264	5	vae	vae	PROPN
bracis-28393	264	6	and	and	CCONJ
bracis-28393	264	7	organ	organ	NOUN
bracis-28393	264	8	molecules	molecule	NOUN
bracis-28393	264	9	distributions	distribution	NOUN
bracis-28393	264	10	.	.	PUNCT
bracis-28393	265	1	full	full	ADJ
bracis-28393	265	2	size	size	NOUN
bracis-28393	265	3	image	image	NOUN
bracis-28393	265	4	figure	figure	NOUN
bracis-28393	265	5	 	 	SPACE
bracis-28393	265	6	5	5	NUM
bracis-28393	265	7	shows	show	VERB
bracis-28393	265	8	the	the	DET
bracis-28393	265	9	visualization	visualization	NOUN
bracis-28393	265	10	of	of	ADP
bracis-28393	265	11	the	the	DET
bracis-28393	265	12	descriptors	descriptor	NOUN
bracis-28393	265	13	of	of	ADP
bracis-28393	265	14	the	the	DET
bracis-28393	265	15	molecules	molecule	NOUN
bracis-28393	265	16	generated	generate	VERB
bracis-28393	265	17	by	by	ADP
bracis-28393	265	18	aae	aae	PROPN
bracis-28393	265	19	and	and	CCONJ
bracis-28393	265	20	graphaf	graphaf	NOUN
bracis-28393	265	21	.	.	PUNCT
bracis-28393	266	1	they	they	PRON
bracis-28393	266	2	were	be	AUX
bracis-28393	266	3	chosen	choose	VERB
bracis-28393	266	4	to	to	PART
bracis-28393	266	5	validate	validate	VERB
bracis-28393	266	6	how	how	SCONJ
bracis-28393	266	7	the	the	DET
bracis-28393	266	8	hierarchical	hierarchical	ADJ
bracis-28393	266	9	distance	distance	NOUN
bracis-28393	266	10	differs	differ	VERB
bracis-28393	266	11	two	two	NUM
bracis-28393	266	12	dissimilar	dissimilar	ADJ
bracis-28393	266	13	sets	set	NOUN
bracis-28393	266	14	of	of	ADP
bracis-28393	266	15	molecules	molecule	NOUN
bracis-28393	266	16	.	.	PUNCT
bracis-28393	267	1	they	they	PRON
bracis-28393	267	2	are	be	AUX
bracis-28393	267	3	not	not	PART
bracis-28393	267	4	so	so	ADV
bracis-28393	267	5	close	close	ADJ
bracis-28393	267	6	to	to	ADP
bracis-28393	267	7	each	each	DET
bracis-28393	267	8	other	other	ADJ
bracis-28393	267	9	,	,	PUNCT
bracis-28393	267	10	and	and	CCONJ
bracis-28393	267	11	a	a	DET
bracis-28393	267	12	high	high	ADJ
bracis-28393	267	13	hierarchical	hierarchical	ADJ
bracis-28393	267	14	distance	distance	NOUN
bracis-28393	267	15	is	be	AUX
bracis-28393	267	16	expected	expect	VERB
bracis-28393	267	17	.	.	PUNCT
bracis-28393	268	1	figure	figure	VERB
bracis-28393	268	2	 	 	SPACE
bracis-28393	268	3	6	6	NUM
bracis-28393	268	4	shows	show	VERB
bracis-28393	268	5	the	the	DET
bracis-28393	268	6	distributions	distribution	NOUN
bracis-28393	268	7	of	of	ADP
bracis-28393	268	8	the	the	DET
bracis-28393	268	9	same	same	ADJ
bracis-28393	268	10	molecules	molecule	NOUN
bracis-28393	268	11	over	over	ADP
bracis-28393	268	12	the	the	DET
bracis-28393	268	13	dag	dag	PROPN
bracis-28393	268	14	nodes	node	NOUN
bracis-28393	268	15	.	.	PUNCT
bracis-28393	269	1	we	we	PRON
bracis-28393	269	2	see	see	VERB
bracis-28393	269	3	a	a	DET
bracis-28393	269	4	sensitive	sensitive	ADJ
bracis-28393	269	5	dissonance	dissonance	NOUN
bracis-28393	269	6	,	,	PUNCT
bracis-28393	269	7	which	which	PRON
bracis-28393	269	8	must	must	AUX
bracis-28393	269	9	result	result	VERB
bracis-28393	269	10	in	in	ADP
bracis-28393	269	11	a	a	DET
bracis-28393	269	12	high	high	ADJ
bracis-28393	269	13	hierarchical	hierarchical	ADJ
bracis-28393	269	14	distance	distance	NOUN
bracis-28393	269	15	.	.	PUNCT
bracis-28393	270	1	fig	fig	NOUN
bracis-28393	270	2	.	.	PUNCT
bracis-28393	271	1	5	5	NUM
bracis-28393	271	2	.	.	X
bracis-28393	271	3	2d	2d	NOUN
bracis-28393	271	4	visualizations	visualization	NOUN
bracis-28393	271	5	of	of	ADP
bracis-28393	271	6	aae	aae	PROPN
bracis-28393	271	7	and	and	CCONJ
bracis-28393	271	8	graphaf	graphaf	NOUN
bracis-28393	271	9	generated	generate	VERB
bracis-28393	271	10	molecules	molecule	NOUN
bracis-28393	271	11	.	.	PUNCT
bracis-28393	272	1	full	full	ADJ
bracis-28393	272	2	size	size	NOUN
bracis-28393	272	3	image	image	NOUN
bracis-28393	272	4	fig	fig	NOUN
bracis-28393	272	5	.	.	PUNCT
bracis-28393	273	1	6	6	NUM
bracis-28393	273	2	.	.	X
bracis-28393	273	3	comparison	comparison	NOUN
bracis-28393	273	4	of	of	ADP
bracis-28393	273	5	aae	aae	PROPN
bracis-28393	273	6	and	and	CCONJ
bracis-28393	273	7	graphaf	graphaf	NOUN
bracis-28393	273	8	molecules	molecule	NOUN
bracis-28393	273	9	distributions	distribution	NOUN
bracis-28393	273	10	.	.	PUNCT
bracis-28393	274	1	full	full	ADJ
bracis-28393	274	2	size	size	NOUN
bracis-28393	274	3	image	image	NOUN
bracis-28393	274	4	table	table	NOUN
bracis-28393	274	5	 	 	SPACE
bracis-28393	274	6	8	8	NUM
bracis-28393	274	7	shows	show	VERB
bracis-28393	274	8	our	our	PRON
bracis-28393	274	9	proposed	propose	VERB
bracis-28393	274	10	hierarchical	hierarchical	ADJ
bracis-28393	274	11	distance	distance	NOUN
bracis-28393	274	12	values	value	NOUN
bracis-28393	274	13	for	for	ADP
bracis-28393	274	14	every	every	DET
bracis-28393	274	15	pair	pair	NOUN
bracis-28393	274	16	of	of	ADP
bracis-28393	274	17	sets	set	NOUN
bracis-28393	274	18	of	of	ADP
bracis-28393	274	19	molecules	molecule	NOUN
bracis-28393	274	20	.	.	PUNCT
bracis-28393	275	1	from	from	ADP
bracis-28393	275	2	the	the	DET
bracis-28393	275	3	results	result	NOUN
bracis-28393	275	4	,	,	PUNCT
bracis-28393	275	5	we	we	PRON
bracis-28393	275	6	can	can	AUX
bracis-28393	275	7	separate	separate	VERB
bracis-28393	275	8	the	the	DET
bracis-28393	275	9	molecules	molecule	NOUN
bracis-28393	275	10	in	in	ADP
bracis-28393	275	11	two	two	NUM
bracis-28393	275	12	clusters	cluster	NOUN
bracis-28393	275	13	.	.	PUNCT
bracis-28393	276	1	the	the	DET
bracis-28393	276	2	first	first	ADJ
bracis-28393	276	3	one	one	NOUN
bracis-28393	276	4	contains	contain	VERB
bracis-28393	276	5	molecules	molecule	NOUN
bracis-28393	276	6	generated	generate	VERB
bracis-28393	276	7	by	by	ADP
bracis-28393	276	8	graphaf	graphaf	NOUN
bracis-28393	276	9	and	and	CCONJ
bracis-28393	276	10	gcpn	gcpn	NOUN
bracis-28393	276	11	,	,	PUNCT
bracis-28393	276	12	showing	show	VERB
bracis-28393	276	13	relative	relative	ADJ
bracis-28393	276	14	small	small	ADJ
bracis-28393	276	15	distance	distance	NOUN
bracis-28393	276	16	between	between	ADP
bracis-28393	276	17	them	they	PRON
bracis-28393	276	18	and	and	CCONJ
bracis-28393	276	19	high	high	ADJ
bracis-28393	276	20	distances	distance	NOUN
bracis-28393	276	21	to	to	ADP
bracis-28393	276	22	the	the	DET
bracis-28393	276	23	other	other	ADJ
bracis-28393	276	24	groups	group	NOUN
bracis-28393	276	25	.	.	PUNCT
bracis-28393	277	1	the	the	DET
bracis-28393	277	2	second	second	ADJ
bracis-28393	277	3	cluster	cluster	NOUN
bracis-28393	277	4	is	be	AUX
bracis-28393	277	5	formed	form	VERB
bracis-28393	277	6	by	by	ADP
bracis-28393	277	7	the	the	DET
bracis-28393	277	8	other	other	ADJ
bracis-28393	277	9	molecules	molecule	NOUN
bracis-28393	277	10	,	,	PUNCT
bracis-28393	277	11	with	with	ADP
bracis-28393	277	12	high	high	ADJ
bracis-28393	277	13	similarity	similarity	NOUN
bracis-28393	277	14	among	among	ADP
bracis-28393	277	15	them	they	PRON
bracis-28393	277	16	and	and	CCONJ
bracis-28393	277	17	high	high	ADJ
bracis-28393	277	18	distances	distance	NOUN
bracis-28393	277	19	to	to	ADP
bracis-28393	277	20	the	the	DET
bracis-28393	277	21	first	first	ADJ
bracis-28393	277	22	cluster	cluster	NOUN
bracis-28393	277	23	.	.	PUNCT
bracis-28393	278	1	the	the	DET
bracis-28393	278	2	results	result	NOUN
bracis-28393	278	3	of	of	ADP
bracis-28393	278	4	table	table	NOUN
bracis-28393	278	5	 	 	SPACE
bracis-28393	278	6	8	8	NUM
bracis-28393	278	7	are	be	AUX
bracis-28393	278	8	in	in	ADP
bracis-28393	278	9	consonance	consonance	NOUN
bracis-28393	278	10	with	with	ADP
bracis-28393	278	11	the	the	DET
bracis-28393	278	12	ones	one	NOUN
bracis-28393	278	13	from	from	ADP
bracis-28393	278	14	table	table	NOUN
bracis-28393	278	15	 	 	SPACE
bracis-28393	278	16	7	7	NUM
bracis-28393	278	17	,	,	PUNCT
bracis-28393	278	18	except	except	SCONJ
bracis-28393	278	19	that	that	SCONJ
bracis-28393	278	20	diversity	diversity	NOUN
bracis-28393	278	21	values	value	NOUN
bracis-28393	278	22	are	be	AUX
bracis-28393	278	23	constrained	constrain	VERB
bracis-28393	278	24	between	between	ADP
bracis-28393	278	25	0	0	NUM
bracis-28393	278	26	and	and	CCONJ
bracis-28393	278	27	1	1	NUM
bracis-28393	278	28	.	.	PUNCT
bracis-28393	279	1	the	the	DET
bracis-28393	279	2	hierarchical	hierarchical	ADJ
bracis-28393	279	3	distance	distance	NOUN
bracis-28393	279	4	varies	vary	VERB
bracis-28393	279	5	according	accord	VERB
bracis-28393	279	6	to	to	ADP
bracis-28393	279	7	the	the	DET
bracis-28393	279	8	dag	dag	PROPN
bracis-28393	279	9	sizes	size	NOUN
bracis-28393	279	10	and	and	CCONJ
bracis-28393	279	11	the	the	DET
bracis-28393	279	12	dissonance	dissonance	NOUN
bracis-28393	279	13	between	between	ADP
bracis-28393	279	14	the	the	DET
bracis-28393	279	15	sets	set	NOUN
bracis-28393	279	16	of	of	ADP
bracis-28393	279	17	molecules	molecule	NOUN
bracis-28393	279	18	.	.	PUNCT
bracis-28393	280	1	also	also	ADV
bracis-28393	280	2	,	,	PUNCT
bracis-28393	280	3	in	in	ADP
bracis-28393	280	4	accordance	accordance	NOUN
bracis-28393	280	5	to	to	ADP
bracis-28393	280	6	what	what	PRON
bracis-28393	280	7	we	we	PRON
bracis-28393	280	8	can	can	AUX
bracis-28393	280	9	see	see	VERB
bracis-28393	280	10	in	in	ADP
bracis-28393	280	11	figs	fig	NOUN
bracis-28393	280	12	.	.	PUNCT
bracis-28393	280	13	 	 	SPACE
bracis-28393	280	14	3	3	NUM
bracis-28393	280	15	,	,	PUNCT
bracis-28393	280	16	4	4	NUM
bracis-28393	280	17	,	,	PUNCT
bracis-28393	280	18	5	5	NUM
bracis-28393	280	19	and	and	CCONJ
bracis-28393	280	20	6	6	NUM
bracis-28393	280	21	,	,	PUNCT
bracis-28393	280	22	table	table	NOUN
bracis-28393	280	23	 	 	SPACE
bracis-28393	280	24	8	8	NUM
bracis-28393	280	25	shows	show	VERB
bracis-28393	280	26	small	small	ADJ
bracis-28393	280	27	hierarchical	hierarchical	ADJ
bracis-28393	280	28	distance	distance	NOUN
bracis-28393	280	29	differences	difference	NOUN
bracis-28393	280	30	between	between	ADP
bracis-28393	280	31	the	the	DET
bracis-28393	280	32	groups	group	NOUN
bracis-28393	280	33	of	of	ADP
bracis-28393	280	34	molecules	molecule	NOUN
bracis-28393	280	35	generated	generate	VERB
bracis-28393	280	36	by	by	ADP
bracis-28393	280	37	organ	organ	NOUN
bracis-28393	280	38	and	and	CCONJ
bracis-28393	280	39	vae	vae	NOUN
bracis-28393	280	40	,	,	PUNCT
bracis-28393	280	41	and	and	CCONJ
bracis-28393	280	42	high	high	ADJ
bracis-28393	280	43	differences	difference	NOUN
bracis-28393	280	44	between	between	ADP
bracis-28393	280	45	the	the	DET
bracis-28393	280	46	groups	group	NOUN
bracis-28393	280	47	of	of	ADP
bracis-28393	280	48	molecules	molecule	NOUN
bracis-28393	280	49	generated	generate	VERB
bracis-28393	280	50	by	by	ADP
bracis-28393	280	51	aae	aae	PROPN
bracis-28393	280	52	and	and	CCONJ
bracis-28393	280	53	graphaf	graphaf	NOUN
bracis-28393	280	54	.	.	PUNCT
bracis-28393	281	1	table	table	NOUN
bracis-28393	281	2	8	8	NUM
bracis-28393	281	3	.	.	PUNCT
bracis-28393	281	4	hierarchical	hierarchical	ADJ
bracis-28393	281	5	distance	distance	NOUN
bracis-28393	281	6	between	between	ADP
bracis-28393	281	7	the	the	DET
bracis-28393	281	8	molecules	molecule	NOUN
bracis-28393	281	9	sets.full	sets.full	PRON
bracis-28393	281	10	size	size	NOUN
bracis-28393	281	11	table	table	NOUN
bracis-28393	281	12	5	5	NUM
bracis-28393	281	13	conclusions	conclusion	NOUN
bracis-28393	281	14	and	and	CCONJ
bracis-28393	281	15	 	 	SPACE
bracis-28393	281	16	future	future	ADJ
bracis-28393	281	17	works	work	NOUN
bracis-28393	281	18	in	in	ADP
bracis-28393	281	19	this	this	DET
bracis-28393	281	20	paper	paper	NOUN
bracis-28393	281	21	we	we	PRON
bracis-28393	281	22	presented	present	VERB
bracis-28393	281	23	a	a	DET
bracis-28393	281	24	study	study	NOUN
bracis-28393	281	25	on	on	ADP
bracis-28393	281	26	constructive	constructive	ADJ
bracis-28393	281	27	machine	machine	NOUN
bracis-28393	281	28	learning	learning	NOUN
bracis-28393	281	29	applied	apply	VERB
bracis-28393	281	30	to	to	ADP
bracis-28393	281	31	de	de	PROPN
bracis-28393	281	32	novo	novo	PROPN
bracis-28393	281	33	drug	drug	NOUN
bracis-28393	281	34	-	-	PUNCT
bracis-28393	281	35	like	like	ADJ
bracis-28393	281	36	molecules	molecule	NOUN
bracis-28393	281	37	design	design	NOUN
bracis-28393	281	38	.	.	PUNCT
bracis-28393	282	1	we	we	PRON
bracis-28393	282	2	generated	generate	VERB
bracis-28393	282	3	molecules	molecule	NOUN
bracis-28393	282	4	using	use	VERB
bracis-28393	282	5	six	six	NUM
bracis-28393	282	6	different	different	ADJ
bracis-28393	282	7	methods	method	NOUN
bracis-28393	282	8	from	from	ADP
bracis-28393	282	9	the	the	DET
bracis-28393	282	10	gt4sd	gt4sd	PROPN
bracis-28393	282	11	toolkit	toolkit	NOUN
bracis-28393	282	12	,	,	PUNCT
bracis-28393	282	13	and	and	CCONJ
bracis-28393	282	14	compared	compare	VERB
bracis-28393	282	15	them	they	PRON
bracis-28393	282	16	with	with	ADP
bracis-28393	282	17	internal	internal	ADJ
bracis-28393	282	18	and	and	CCONJ
bracis-28393	282	19	external	external	ADJ
bracis-28393	282	20	diversity	diversity	NOUN
bracis-28393	282	21	measures	measure	NOUN
bracis-28393	282	22	.	.	PUNCT
bracis-28393	283	1	we	we	PRON
bracis-28393	283	2	proposed	propose	VERB
bracis-28393	283	3	to	to	PART
bracis-28393	283	4	use	use	VERB
bracis-28393	283	5	a	a	DET
bracis-28393	283	6	hierarchical	hierarchical	ADJ
bracis-28393	283	7	multi	multi	ADJ
bracis-28393	283	8	-	-	ADJ
bracis-28393	283	9	label	label	ADJ
bracis-28393	283	10	classifier	classifier	NOUN
bracis-28393	283	11	to	to	PART
bracis-28393	283	12	classify	classify	VERB
bracis-28393	283	13	the	the	DET
bracis-28393	283	14	molecules	molecule	NOUN
bracis-28393	283	15	into	into	ADP
bracis-28393	283	16	classes	class	NOUN
bracis-28393	283	17	of	of	ADP
bracis-28393	283	18	a	a	DET
bracis-28393	283	19	known	know	VERB
bracis-28393	283	20	taxonomy	taxonomy	NOUN
bracis-28393	283	21	,	,	PUNCT
bracis-28393	283	22	and	and	CCONJ
bracis-28393	283	23	compared	compare	VERB
bracis-28393	283	24	groups	group	NOUN
bracis-28393	283	25	of	of	ADP
bracis-28393	283	26	molecules	molecule	NOUN
bracis-28393	283	27	based	base	VERB
bracis-28393	283	28	on	on	ADP
bracis-28393	283	29	their	their	PRON
bracis-28393	283	30	classification	classification	NOUN
bracis-28393	283	31	.	.	PUNCT
bracis-28393	284	1	for	for	ADP
bracis-28393	284	2	this	this	DET
bracis-28393	284	3	comparison	comparison	NOUN
bracis-28393	284	4	,	,	PUNCT
bracis-28393	284	5	we	we	PRON
bracis-28393	284	6	proposed	propose	VERB
bracis-28393	284	7	a	a	DET
bracis-28393	284	8	new	new	ADJ
bracis-28393	284	9	hierarchical	hierarchical	ADJ
bracis-28393	284	10	diversity	diversity	NOUN
bracis-28393	284	11	measure	measure	NOUN
bracis-28393	284	12	that	that	PRON
bracis-28393	284	13	showed	show	VERB
bracis-28393	284	14	to	to	PART
bracis-28393	284	15	be	be	AUX
bracis-28393	284	16	consistent	consistent	ADJ
bracis-28393	284	17	in	in	ADP
bracis-28393	284	18	comparing	compare	VERB
bracis-28393	284	19	groups	group	NOUN
bracis-28393	284	20	of	of	ADP
bracis-28393	284	21	molecules	molecule	NOUN
bracis-28393	284	22	based	base	VERB
bracis-28393	284	23	on	on	ADP
bracis-28393	284	24	their	their	PRON
bracis-28393	284	25	taxonomy	taxonomy	NOUN
bracis-28393	284	26	information	information	NOUN
bracis-28393	284	27	.	.	PUNCT
bracis-28393	285	1	the	the	DET
bracis-28393	285	2	chebi	chebi	NOUN
bracis-28393	285	3	dataset	dataset	NOUN
bracis-28393	285	4	was	be	AUX
bracis-28393	285	5	used	use	VERB
bracis-28393	285	6	to	to	PART
bracis-28393	285	7	train	train	VERB
bracis-28393	285	8	a	a	DET
bracis-28393	285	9	hierarchical	hierarchical	ADJ
bracis-28393	285	10	multi	multi	ADJ
bracis-28393	285	11	-	-	ADJ
bracis-28393	285	12	label	label	ADJ
bracis-28393	285	13	classifier	classifier	NOUN
bracis-28393	285	14	,	,	PUNCT
bracis-28393	285	15	since	since	SCONJ
bracis-28393	285	16	it	it	PRON
bracis-28393	285	17	contains	contain	VERB
bracis-28393	285	18	taxonomy	taxonomy	NOUN
bracis-28393	285	19	information	information	NOUN
bracis-28393	285	20	from	from	ADP
bracis-28393	285	21	a	a	DET
bracis-28393	285	22	variety	variety	NOUN
bracis-28393	285	23	of	of	ADP
bracis-28393	285	24	molecules	molecule	NOUN
bracis-28393	285	25	,	,	PUNCT
bracis-28393	285	26	and	and	CCONJ
bracis-28393	285	27	is	be	AUX
bracis-28393	285	28	much	much	ADV
bracis-28393	285	29	smaller	small	ADJ
bracis-28393	285	30	than	than	ADP
bracis-28393	285	31	other	other	ADJ
bracis-28393	285	32	databases	database	NOUN
bracis-28393	285	33	.	.	PUNCT
bracis-28393	286	1	our	our	PRON
bracis-28393	286	2	proposal	proposal	NOUN
bracis-28393	286	3	can	can	AUX
bracis-28393	286	4	be	be	AUX
bracis-28393	286	5	used	use	VERB
bracis-28393	286	6	to	to	PART
bracis-28393	286	7	expand	expand	VERB
bracis-28393	286	8	the	the	DET
bracis-28393	286	9	chebi	chebi	NOUN
bracis-28393	286	10	dataset	dataset	VERB
bracis-28393	286	11	by	by	ADP
bracis-28393	286	12	classifying	classify	VERB
bracis-28393	286	13	new	new	ADJ
bracis-28393	286	14	molecules	molecule	NOUN
bracis-28393	286	15	in	in	ADP
bracis-28393	286	16	its	its	PRON
bracis-28393	286	17	taxonomy	taxonomy	NOUN
bracis-28393	286	18	.	.	PUNCT
bracis-28393	287	1	it	it	PRON
bracis-28393	287	2	also	also	ADV
bracis-28393	287	3	can	can	AUX
bracis-28393	287	4	be	be	AUX
bracis-28393	287	5	used	use	VERB
bracis-28393	287	6	in	in	ADP
bracis-28393	287	7	drug	drug	NOUN
bracis-28393	287	8	discovery	discovery	NOUN
bracis-28393	287	9	,	,	PUNCT
bracis-28393	287	10	classifying	classify	VERB
bracis-28393	287	11	the	the	DET
bracis-28393	287	12	generated	generate	VERB
bracis-28393	287	13	molecules	molecule	NOUN
bracis-28393	287	14	to	to	PART
bracis-28393	287	15	narrow	narrow	VERB
bracis-28393	287	16	down	down	ADP
bracis-28393	287	17	the	the	DET
bracis-28393	287	18	number	number	NOUN
bracis-28393	287	19	of	of	ADP
bracis-28393	287	20	candidates	candidate	NOUN
bracis-28393	287	21	,	,	PUNCT
bracis-28393	287	22	and	and	CCONJ
bracis-28393	287	23	selecting	select	VERB
bracis-28393	287	24	the	the	DET
bracis-28393	287	25	molecules	molecule	NOUN
bracis-28393	287	26	with	with	ADP
bracis-28393	287	27	specific	specific	ADJ
bracis-28393	287	28	chemical	chemical	NOUN
bracis-28393	287	29	characteristics	characteristic	NOUN
bracis-28393	287	30	.	.	PUNCT
bracis-28393	288	1	once	once	SCONJ
bracis-28393	288	2	we	we	PRON
bracis-28393	288	3	classified	classify	VERB
bracis-28393	288	4	groups	group	NOUN
bracis-28393	288	5	of	of	ADP
bracis-28393	288	6	molecules	molecule	NOUN
bracis-28393	288	7	into	into	ADP
bracis-28393	288	8	taxonomies	taxonomy	NOUN
bracis-28393	288	9	,	,	PUNCT
bracis-28393	288	10	our	our	PRON
bracis-28393	288	11	proposed	propose	VERB
bracis-28393	288	12	hierarchical	hierarchical	ADJ
bracis-28393	288	13	distance	distance	NOUN
bracis-28393	288	14	obtained	obtain	VERB
bracis-28393	288	15	results	result	NOUN
bracis-28393	288	16	similar	similar	ADJ
bracis-28393	288	17	to	to	ADP
bracis-28393	288	18	those	those	PRON
bracis-28393	288	19	from	from	ADP
bracis-28393	288	20	external	external	ADJ
bracis-28393	288	21	diversity	diversity	NOUN
bracis-28393	288	22	,	,	PUNCT
bracis-28393	288	23	but	but	CCONJ
bracis-28393	288	24	in	in	ADP
bracis-28393	288	25	a	a	DET
bracis-28393	288	26	fraction	fraction	NOUN
bracis-28393	288	27	of	of	ADP
bracis-28393	288	28	the	the	DET
bracis-28393	288	29	time	time	NOUN
bracis-28393	288	30	.	.	PUNCT
bracis-28393	289	1	external	external	ADJ
bracis-28393	289	2	diversity	diversity	NOUN
bracis-28393	289	3	has	have	VERB
bracis-28393	289	4	a	a	DET
bracis-28393	289	5	limited	limited	ADJ
bracis-28393	289	6	range	range	NOUN
bracis-28393	289	7	between	between	ADP
bracis-28393	289	8	0	0	NUM
bracis-28393	289	9	and	and	CCONJ
bracis-28393	289	10	1	1	NUM
bracis-28393	289	11	,	,	PUNCT
bracis-28393	289	12	whereas	whereas	SCONJ
bracis-28393	289	13	our	our	PRON
bracis-28393	289	14	hierarchical	hierarchical	ADJ
bracis-28393	289	15	distance	distance	NOUN
bracis-28393	289	16	can	can	AUX
bracis-28393	289	17	vary	vary	VERB
bracis-28393	289	18	based	base	VERB
bracis-28393	289	19	on	on	ADP
bracis-28393	289	20	the	the	DET
bracis-28393	289	21	size	size	NOUN
bracis-28393	289	22	and	and	CCONJ
bracis-28393	289	23	diversity	diversity	NOUN
bracis-28393	289	24	of	of	ADP
bracis-28393	289	25	the	the	DET
bracis-28393	289	26	compared	compare	VERB
bracis-28393	289	27	groups	group	NOUN
bracis-28393	289	28	.	.	PUNCT
bracis-28393	290	1	the	the	DET
bracis-28393	290	2	experiments	experiment	NOUN
bracis-28393	290	3	showed	show	VERB
bracis-28393	290	4	that	that	SCONJ
bracis-28393	290	5	the	the	DET
bracis-28393	290	6	hierarchical	hierarchical	ADJ
bracis-28393	290	7	distance	distance	NOUN
bracis-28393	290	8	is	be	AUX
bracis-28393	290	9	more	more	ADV
bracis-28393	290	10	meaningful	meaningful	ADJ
bracis-28393	290	11	when	when	SCONJ
bracis-28393	290	12	calculated	calculate	VERB
bracis-28393	290	13	for	for	ADP
bracis-28393	290	14	similar	similar	ADJ
bracis-28393	290	15	sized	sized	ADJ
bracis-28393	290	16	groups	group	NOUN
bracis-28393	290	17	of	of	ADP
bracis-28393	290	18	molecules	molecule	NOUN
bracis-28393	290	19	.	.	PUNCT
bracis-28393	291	1	as	as	ADP
bracis-28393	291	2	future	future	ADJ
bracis-28393	291	3	works	work	NOUN
bracis-28393	291	4	,	,	PUNCT
bracis-28393	291	5	the	the	DET
bracis-28393	291	6	hierarchical	hierarchical	ADJ
bracis-28393	291	7	distance	distance	NOUN
bracis-28393	291	8	could	could	AUX
bracis-28393	291	9	be	be	AUX
bracis-28393	291	10	extended	extend	VERB
bracis-28393	291	11	to	to	ADP
bracis-28393	291	12	other	other	ADJ
bracis-28393	291	13	contexts	contexts	NOUN
bracis-28393	291	14	,	,	PUNCT
bracis-28393	291	15	to	to	PART
bracis-28393	291	16	compare	compare	VERB
bracis-28393	291	17	groups	group	NOUN
bracis-28393	291	18	of	of	ADP
bracis-28393	291	19	different	different	ADJ
bracis-28393	291	20	molecules	molecule	NOUN
bracis-28393	291	21	that	that	PRON
bracis-28393	291	22	can	can	AUX
bracis-28393	291	23	be	be	AUX
bracis-28393	291	24	classified	classify	VERB
bracis-28393	291	25	into	into	ADP
bracis-28393	291	26	a	a	DET
bracis-28393	291	27	taxonomy	taxonomy	NOUN
bracis-28393	291	28	.	.	PUNCT
bracis-28393	292	1	also	also	ADV
bracis-28393	292	2	,	,	PUNCT
bracis-28393	292	3	we	we	PRON
bracis-28393	292	4	intend	intend	VERB
bracis-28393	292	5	to	to	PART
bracis-28393	292	6	investigate	investigate	VERB
bracis-28393	292	7	how	how	SCONJ
bracis-28393	292	8	the	the	DET
bracis-28393	292	9	selected	select	VERB
bracis-28393	292	10	molecules	molecule	NOUN
bracis-28393	292	11	can	can	AUX
bracis-28393	292	12	be	be	AUX
bracis-28393	292	13	used	use	VERB
bracis-28393	292	14	to	to	ADP
bracis-28393	292	15	fine	fine	ADJ
bracis-28393	292	16	tune	tune	NOUN
bracis-28393	292	17	their	their	PRON
bracis-28393	292	18	generators	generator	NOUN
bracis-28393	292	19	,	,	PUNCT
bracis-28393	292	20	in	in	ADP
bracis-28393	292	21	order	order	NOUN
bracis-28393	292	22	to	to	PART
bracis-28393	292	23	create	create	VERB
bracis-28393	292	24	a	a	DET
bracis-28393	292	25	specific	specific	ADJ
bracis-28393	292	26	domain	domain	NOUN
bracis-28393	292	27	generation	generation	NOUN
bracis-28393	292	28	 	 	SPACE
bracis-28393	292	29	model	model	NOUN
bracis-28393	292	30	.	.	PUNCT
bracis-28393	293	1	notes	note	VERB
bracis-28393	293	2	1.https://dtai.cs.kuleuven.be/clus/.	1.https://dtai.cs.kuleuven.be/clus/.	PROPN
bracis-28393	293	3	2.https://github.com/yendorr/gt4sd	2.https://github.com/yendorr/gt4sd	PROPN
bracis-28393	293	4	.	.	PUNCT
bracis-28393	294	1	references	reference	NOUN
bracis-28393	294	2	antoniou	antoniou	PROPN
bracis-28393	294	3	,	,	PUNCT
bracis-28393	294	4	g.	g.	PROPN
bracis-28393	294	5	,	,	PUNCT
bracis-28393	294	6	harmelen	harmelen	VERB
bracis-28393	294	7	,	,	PUNCT
bracis-28393	294	8	f.v	f.v	PROPN
bracis-28393	294	9	.	.	PROPN
bracis-28393	294	10	:	:	PUNCT
bracis-28393	295	1	web	web	NOUN
bracis-28393	295	2	ontology	ontology	NOUN
bracis-28393	295	3	language	language	NOUN
bracis-28393	295	4	:	:	PUNCT
bracis-28393	295	5	owl	owl	NOUN
bracis-28393	295	6	.	.	PUNCT
bracis-28393	296	1	in	in	ADP
bracis-28393	296	2	:	:	PUNCT
bracis-28393	296	3	handbook	handbook	NOUN
bracis-28393	296	4	on	on	ADP
bracis-28393	296	5	ontologies	ontology	NOUN
bracis-28393	296	6	,	,	PUNCT
bracis-28393	296	7	pp	pp	ADV
bracis-28393	296	8	.	.	PUNCT
bracis-28393	297	1	67–92	67–92	NUM
bracis-28393	297	2	.	.	PUNCT
bracis-28393	298	1	springer	springer	NOUN
bracis-28393	298	2	(	(	PUNCT
bracis-28393	298	3	2004	2004	NUM
bracis-28393	298	4	)	)	PUNCT
bracis-28393	298	5	google	google	PROPN
bracis-28393	298	6	scholar	scholar	NOUN
bracis-28393	298	7	  	  	SPACE
bracis-28393	298	8	bajusz	bajusz	NOUN
bracis-28393	298	9	,	,	PUNCT
bracis-28393	298	10	d.	d.	PROPN
bracis-28393	298	11	,	,	PUNCT
bracis-28393	298	12	rácz	rácz	PROPN
bracis-28393	298	13	,	,	PUNCT
bracis-28393	298	14	a.	a.	NOUN
bracis-28393	298	15	,	,	PUNCT
bracis-28393	298	16	héberger	héberger	NOUN
bracis-28393	298	17	,	,	PUNCT
bracis-28393	298	18	k.	k.	PROPN
bracis-28393	298	19	:	:	PUNCT
bracis-28393	298	20	why	why	SCONJ
bracis-28393	298	21	is	be	AUX
bracis-28393	298	22	tanimoto	tanimoto	PROPN
bracis-28393	298	23	index	index	NOUN
bracis-28393	298	24	an	an	DET
bracis-28393	298	25	appropriate	appropriate	ADJ
bracis-28393	298	26	choice	choice	NOUN
bracis-28393	298	27	for	for	ADP
bracis-28393	298	28	fingerprint	fingerprint	NOUN
bracis-28393	298	29	-	-	PUNCT
bracis-28393	298	30	based	base	VERB
bracis-28393	298	31	similarity	similarity	NOUN
bracis-28393	298	32	calculations	calculation	NOUN
bracis-28393	298	33	?	?	PUNCT
bracis-28393	299	1	j.	j.	PROPN
bracis-28393	299	2	cheminform	cheminform	PROPN
bracis-28393	299	3	.	.	PUNCT
bracis-28393	300	1	7	7	NUM
bracis-28393	300	2	(	(	PUNCT
bracis-28393	300	3	2015	2015	NUM
bracis-28393	300	4	)	)	PUNCT
bracis-28393	300	5	google	google	NOUN
bracis-28393	300	6	scholar	scholar	NOUN
bracis-28393	300	7	  	  	SPACE
bracis-28393	300	8	benhenda	benhenda	NOUN
bracis-28393	300	9	,	,	PUNCT
bracis-28393	300	10	m.	m.	NOUN
bracis-28393	300	11	:	:	PUNCT
bracis-28393	300	12	chemgan	chemgan	NOUN
bracis-28393	300	13	challenge	challenge	NOUN
bracis-28393	300	14	for	for	ADP
bracis-28393	300	15	drug	drug	NOUN
bracis-28393	300	16	discovery	discovery	NOUN
bracis-28393	300	17	:	:	PUNCT
bracis-28393	300	18	can	can	AUX
bracis-28393	300	19	ai	ai	VERB
bracis-28393	300	20	reproduce	reproduce	VERB
bracis-28393	300	21	natural	natural	ADJ
bracis-28393	300	22	chemical	chemical	NOUN
bracis-28393	300	23	diversity	diversity	NOUN
bracis-28393	300	24	?	?	PUNCT
bracis-28393	301	1	arxiv	arxiv	PROPN
bracis-28393	301	2	preprint	preprint	NOUN
bracis-28393	301	3	arxiv:1708.08227	arxiv:1708.08227	NUM
bracis-28393	301	4	(	(	PUNCT
bracis-28393	301	5	2017	2017	NUM
bracis-28393	301	6	)	)	PUNCT
bracis-28393	301	7	bickerton	bickerton	NOUN
bracis-28393	301	8	,	,	PUNCT
bracis-28393	301	9	g.r	g.r	PROPN
bracis-28393	301	10	.	.	PROPN
bracis-28393	301	11	,	,	PUNCT
bracis-28393	301	12	paolini	paolini	PROPN
bracis-28393	301	13	,	,	PUNCT
bracis-28393	301	14	g.v	g.v	PROPN
bracis-28393	301	15	.	.	PROPN
bracis-28393	301	16	,	,	PUNCT
bracis-28393	301	17	besnard	besnard	PROPN
bracis-28393	301	18	,	,	PUNCT
bracis-28393	301	19	j.	j.	PROPN
bracis-28393	301	20	,	,	PUNCT
bracis-28393	301	21	muresan	muresan	PROPN
bracis-28393	301	22	,	,	PUNCT
bracis-28393	301	23	s.	s.	PROPN
bracis-28393	301	24	,	,	PUNCT
bracis-28393	301	25	hopkins	hopkins	PROPN
bracis-28393	301	26	,	,	PUNCT
bracis-28393	301	27	a.l	a.l	PROPN
bracis-28393	301	28	.	.	PROPN
bracis-28393	301	29	:	:	PUNCT
bracis-28393	302	1	quantifying	quantify	VERB
bracis-28393	302	2	the	the	DET
bracis-28393	302	3	chemical	chemical	NOUN
bracis-28393	302	4	beauty	beauty	NOUN
bracis-28393	302	5	of	of	ADP
bracis-28393	302	6	drugs	drug	NOUN
bracis-28393	302	7	.	.	PUNCT
bracis-28393	303	1	nat	nat	PROPN
bracis-28393	303	2	.	.	PUNCT
bracis-28393	304	1	chem	chem	PROPN
bracis-28393	304	2	.	.	PUNCT
bracis-28393	305	1	4(2	4(2	NUM
bracis-28393	305	2	)	)	PUNCT
bracis-28393	305	3	,	,	PUNCT
bracis-28393	305	4	90–98	90–98	NUM
bracis-28393	305	5	(	(	PUNCT
bracis-28393	305	6	2012	2012	NUM
bracis-28393	305	7	)	)	PUNCT
bracis-28393	305	8	article	article	NOUN
bracis-28393	305	9	  	  	SPACE
bracis-28393	305	10	google	google	PROPN
bracis-28393	305	11	scholar	scholar	NOUN
bracis-28393	305	12	  	  	SPACE
bracis-28393	305	13	bjerrum	bjerrum	NOUN
bracis-28393	305	14	,	,	PUNCT
bracis-28393	305	15	e.j	e.j	PROPN
bracis-28393	305	16	.	.	PROPN
bracis-28393	305	17	,	,	PUNCT
bracis-28393	305	18	threlfall	threlfall	PROPN
bracis-28393	305	19	,	,	PUNCT
bracis-28393	305	20	r.	r.	PROPN
bracis-28393	305	21	:	:	PUNCT
bracis-28393	305	22	molecular	molecular	ADJ
bracis-28393	305	23	generation	generation	NOUN
bracis-28393	305	24	with	with	ADP
bracis-28393	305	25	recurrent	recurrent	ADJ
bracis-28393	305	26	neural	neural	ADJ
bracis-28393	305	27	networks	network	NOUN
bracis-28393	305	28	(	(	PUNCT
bracis-28393	305	29	rnns	rnns	PROPN
bracis-28393	305	30	)	)	PUNCT
bracis-28393	305	31	.	.	PUNCT
bracis-28393	306	1	arxiv	arxiv	PROPN
bracis-28393	306	2	preprint	preprint	VERB
bracis-28393	306	3	arxiv:1705.04612	arxiv:1705.04612	PROPN
bracis-28393	306	4	(	(	PUNCT
bracis-28393	306	5	2017	2017	NUM
bracis-28393	306	6	)	)	PUNCT
bracis-28393	306	7	brown	brown	PROPN
bracis-28393	306	8	,	,	PUNCT
bracis-28393	306	9	n.	n.	NOUN
bracis-28393	306	10	,	,	PUNCT
bracis-28393	306	11	ertl	ertl	PROPN
bracis-28393	306	12	,	,	PUNCT
bracis-28393	306	13	p.	p.	PROPN
bracis-28393	306	14	,	,	PUNCT
bracis-28393	306	15	lewis	lewis	PROPN
bracis-28393	306	16	,	,	PUNCT
bracis-28393	306	17	r.	r.	PROPN
bracis-28393	306	18	,	,	PUNCT
bracis-28393	306	19	luksch	luksch	PROPN
bracis-28393	306	20	,	,	PUNCT
bracis-28393	306	21	t.	t.	PROPN
bracis-28393	306	22	,	,	PUNCT
bracis-28393	306	23	reker	reker	NOUN
bracis-28393	306	24	,	,	PUNCT
bracis-28393	306	25	d.	d.	PROPN
bracis-28393	306	26	,	,	PUNCT
bracis-28393	306	27	schneider	schneider	PROPN
bracis-28393	306	28	,	,	PUNCT
bracis-28393	306	29	n.	n.	NOUN
bracis-28393	306	30	:	:	PUNCT
bracis-28393	306	31	artificial	artificial	ADJ
bracis-28393	306	32	intelligence	intelligence	NOUN
bracis-28393	306	33	in	in	ADP
bracis-28393	306	34	chemistry	chemistry	NOUN
bracis-28393	306	35	and	and	CCONJ
bracis-28393	306	36	drug	drug	NOUN
bracis-28393	306	37	design	design	NOUN
bracis-28393	306	38	.	.	PUNCT
bracis-28393	307	1	j.	j.	PROPN
bracis-28393	307	2	comput	comput	PROPN
bracis-28393	307	3	.	.	PUNCT
bracis-28393	307	4	aided	aid	VERB
bracis-28393	307	5	mol	mol	PROPN
bracis-28393	307	6	.	.	PUNCT
bracis-28393	308	1	des	des	PROPN
bracis-28393	308	2	.	.	NOUN
bracis-28393	308	3	34(7	34(7	NUM
bracis-28393	308	4	)	)	PUNCT
bracis-28393	308	5	,	,	PUNCT
bracis-28393	308	6	709–715	709–715	NUM
bracis-28393	308	7	(	(	PUNCT
bracis-28393	308	8	2020	2020	NUM
bracis-28393	308	9	)	)	PUNCT
bracis-28393	308	10	.	.	PUNCT
bracis-28393	309	1	https://doi.org/10.1007/s10822-020-00317-x	https://doi.org/10.1007/s10822-020-00317-x	PROPN
bracis-28393	309	2	article	article	NOUN
bracis-28393	309	3	  	  	SPACE
bracis-28393	309	4	google	google	PROPN
bracis-28393	309	5	scholar	scholar	NOUN
bracis-28393	309	6	  	  	SPACE
bracis-28393	309	7	cao	cao	PROPN
bracis-28393	309	8	,	,	PUNCT
bracis-28393	309	9	d.s	d.s	PROPN
bracis-28393	309	10	.	.	PROPN
bracis-28393	309	11	,	,	PUNCT
bracis-28393	309	12	xu	xu	PROPN
bracis-28393	309	13	,	,	PUNCT
bracis-28393	309	14	q.	q.	PROPN
bracis-28393	309	15	,	,	PUNCT
bracis-28393	309	16	hu	hu	PROPN
bracis-28393	309	17	,	,	PUNCT
bracis-28393	309	18	q.	q.	PROPN
bracis-28393	309	19	,	,	PUNCT
bracis-28393	309	20	liang	liang	PROPN
bracis-28393	309	21	,	,	PUNCT
bracis-28393	309	22	y.z	y.z	PROPN
bracis-28393	309	23	.	.	PROPN
bracis-28393	309	24	:	:	PUNCT
bracis-28393	309	25	manual	manual	NOUN
bracis-28393	309	26	for	for	ADP
bracis-28393	309	27	chemopy	chemopy	NOUN
bracis-28393	309	28	(	(	PUNCT
bracis-28393	309	29	2013	2013	NUM
bracis-28393	309	30	)	)	PUNCT
bracis-28393	309	31	google	google	PROPN
bracis-28393	309	32	scholar	scholar	NOUN
bracis-28393	309	33	  	  	SPACE
bracis-28393	309	34	degtyarenko	degtyarenko	PROPN
bracis-28393	309	35	,	,	PUNCT
bracis-28393	309	36	k.	k.	PROPN
bracis-28393	309	37	,	,	PUNCT
bracis-28393	309	38	et	et	PROPN
bracis-28393	309	39	al	al	PROPN
bracis-28393	309	40	.	.	PUNCT
bracis-28393	309	41	:	:	PUNCT
bracis-28393	310	1	chebi	chebi	NOUN
bracis-28393	310	2	:	:	PUNCT
bracis-28393	310	3	a	a	DET
bracis-28393	310	4	database	database	NOUN
bracis-28393	310	5	and	and	CCONJ
bracis-28393	310	6	ontology	ontology	NOUN
bracis-28393	310	7	for	for	ADP
bracis-28393	310	8	chemical	chemical	ADJ
bracis-28393	310	9	entities	entity	NOUN
bracis-28393	310	10	of	of	ADP
bracis-28393	310	11	biological	biological	ADJ
bracis-28393	310	12	interest	interest	NOUN
bracis-28393	310	13	.	.	PUNCT
bracis-28393	311	1	nucleic	nucleic	ADJ
bracis-28393	311	2	acids	acid	NOUN
bracis-28393	311	3	res	re	NOUN
bracis-28393	311	4	.	.	PUNCT
bracis-28393	312	1	36(suppl	36(suppl	NUM
bracis-28393	312	2	1	1	NUM
bracis-28393	312	3	)	)	PUNCT
bracis-28393	312	4	,	,	PUNCT
bracis-28393	312	5	d344	d344	PROPN
bracis-28393	312	6	–	–	PUNCT
bracis-28393	312	7	d350	d350	PROPN
bracis-28393	312	8	(	(	PUNCT
bracis-28393	312	9	2007	2007	NUM
bracis-28393	312	10	)	)	PUNCT
bracis-28393	312	11	article	article	NOUN
bracis-28393	312	12	  	  	SPACE
bracis-28393	312	13	google	google	PROPN
bracis-28393	312	14	scholar	scholar	NOUN
bracis-28393	312	15	  	  	SPACE
bracis-28393	312	16	dimasi	dimasi	NOUN
bracis-28393	312	17	,	,	PUNCT
bracis-28393	312	18	j.a	j.a	PROPN
bracis-28393	312	19	.	.	PROPN
bracis-28393	312	20	,	,	PUNCT
bracis-28393	312	21	grabowski	grabowski	PROPN
bracis-28393	312	22	,	,	PUNCT
bracis-28393	312	23	h.g	h.g	PROPN
bracis-28393	312	24	.	.	PROPN
bracis-28393	312	25	,	,	PUNCT
bracis-28393	312	26	hansen	hansen	PROPN
bracis-28393	312	27	,	,	PUNCT
bracis-28393	312	28	r.w	r.w	PROPN
bracis-28393	312	29	.	.	PROPN
bracis-28393	312	30	:	:	PUNCT
bracis-28393	313	1	innovation	innovation	NOUN
bracis-28393	313	2	in	in	ADP
bracis-28393	313	3	the	the	DET
bracis-28393	313	4	pharmaceutical	pharmaceutical	ADJ
bracis-28393	313	5	industry	industry	NOUN
bracis-28393	313	6	:	:	PUNCT
bracis-28393	313	7	new	new	ADJ
bracis-28393	313	8	estimates	estimate	NOUN
bracis-28393	313	9	of	of	ADP
bracis-28393	313	10	r	r	PROPN
bracis-28393	313	11	&	&	CCONJ
bracis-28393	313	12	d	d	NOUN
bracis-28393	313	13	costs	cost	NOUN
bracis-28393	313	14	.	.	PUNCT
bracis-28393	314	1	j.	j.	PROPN
bracis-28393	314	2	health	health	PROPN
bracis-28393	314	3	econ	econ	PROPN
bracis-28393	314	4	.	.	PUNCT
bracis-28393	315	1	47	47	NUM
bracis-28393	315	2	,	,	PUNCT
bracis-28393	315	3	20–33	20–33	NUM
bracis-28393	315	4	(	(	PUNCT
bracis-28393	315	5	2016	2016	NUM
bracis-28393	315	6	)	)	PUNCT
bracis-28393	315	7	article	article	NOUN
bracis-28393	315	8	  	  	SPACE
bracis-28393	315	9	google	google	PROPN
bracis-28393	315	10	scholar	scholar	NOUN
bracis-28393	315	11	  	  	SPACE
bracis-28393	315	12	elton	elton	PROPN
bracis-28393	315	13	,	,	PUNCT
bracis-28393	315	14	d.c	d.c	PROPN
bracis-28393	315	15	.	.	PROPN
bracis-28393	315	16	,	,	PUNCT
bracis-28393	315	17	boukouvalas	boukouvalas	PROPN
bracis-28393	315	18	,	,	PUNCT
bracis-28393	315	19	z.	z.	PROPN
bracis-28393	315	20	,	,	PUNCT
bracis-28393	315	21	fuge	fuge	NOUN
bracis-28393	315	22	,	,	PUNCT
bracis-28393	315	23	m.d	m.d	PROPN
bracis-28393	315	24	.	.	PROPN
bracis-28393	315	25	,	,	PUNCT
bracis-28393	315	26	chung	chung	PROPN
bracis-28393	315	27	,	,	PUNCT
bracis-28393	315	28	p.w	p.w	PROPN
bracis-28393	315	29	.	.	PUNCT
bracis-28393	315	30	:	:	PUNCT
bracis-28393	316	1	deep	deep	ADJ
bracis-28393	316	2	learning	learning	NOUN
bracis-28393	316	3	for	for	ADP
bracis-28393	316	4	molecular	molecular	ADJ
bracis-28393	316	5	design	design	NOUN
bracis-28393	316	6	-	-	PUNCT
bracis-28393	316	7	a	a	DET
bracis-28393	316	8	review	review	NOUN
bracis-28393	316	9	of	of	ADP
bracis-28393	316	10	the	the	DET
bracis-28393	316	11	state	state	NOUN
bracis-28393	316	12	of	of	ADP
bracis-28393	316	13	the	the	DET
bracis-28393	316	14	art	art	NOUN
bracis-28393	316	15	.	.	PUNCT
bracis-28393	317	1	mol	mol	PROPN
bracis-28393	317	2	.	.	PUNCT
bracis-28393	317	3	syst	syst	PROPN
bracis-28393	317	4	.	.	PUNCT
bracis-28393	318	1	des	des	PROPN
bracis-28393	318	2	.	.	PROPN
bracis-28393	318	3	eng	eng	PROPN
bracis-28393	318	4	.	.	PUNCT
bracis-28393	318	5	4(4	4(4	NUM
bracis-28393	318	6	)	)	PUNCT
bracis-28393	318	7	,	,	PUNCT
bracis-28393	318	8	828–849	828–849	NUM
bracis-28393	318	9	(	(	PUNCT
bracis-28393	318	10	2019	2019	NUM
bracis-28393	318	11	)	)	PUNCT
bracis-28393	318	12	article	article	NOUN
bracis-28393	318	13	  	  	SPACE
bracis-28393	318	14	google	google	PROPN
bracis-28393	318	15	scholar	scholar	NOUN
bracis-28393	318	16	  	  	SPACE
bracis-28393	318	17	evans	evans	PROPN
bracis-28393	318	18	,	,	PUNCT
bracis-28393	318	19	l.	l.	PROPN
bracis-28393	318	20	,	,	PUNCT
bracis-28393	318	21	phipps	phipps	PROPN
bracis-28393	318	22	,	,	PUNCT
bracis-28393	318	23	r.	r.	PROPN
bracis-28393	318	24	,	,	PUNCT
bracis-28393	318	25	shanu	shanu	NOUN
bracis-28393	318	26	-	-	PUNCT
bracis-28393	318	27	wilson	wilson	PROPN
bracis-28393	318	28	,	,	PUNCT
bracis-28393	318	29	j.	j.	PROPN
bracis-28393	318	30	,	,	PUNCT
bracis-28393	318	31	steele	steele	PROPN
bracis-28393	318	32	,	,	PUNCT
bracis-28393	318	33	j.	j.	PROPN
bracis-28393	318	34	,	,	PUNCT
bracis-28393	318	35	wrigley	wrigley	PROPN
bracis-28393	318	36	,	,	PUNCT
bracis-28393	318	37	s.	s.	PROPN
bracis-28393	318	38	:	:	PUNCT
bracis-28393	318	39	methods	method	NOUN
bracis-28393	318	40	for	for	ADP
bracis-28393	318	41	metabolite	metabolite	NOUN
bracis-28393	318	42	generation	generation	NOUN
bracis-28393	318	43	and	and	CCONJ
bracis-28393	318	44	characterization	characterization	NOUN
bracis-28393	318	45	by	by	ADP
bracis-28393	318	46	nmr	nmr	NOUN
bracis-28393	318	47	.	.	PUNCT
bracis-28393	319	1	in	in	ADP
bracis-28393	319	2	:	:	PUNCT
bracis-28393	319	3	ma	ma	PROPN
bracis-28393	319	4	,	,	PUNCT
bracis-28393	319	5	s.	s.	PROPN
bracis-28393	319	6	,	,	PUNCT
bracis-28393	319	7	chowdhury	chowdhury	PROPN
bracis-28393	319	8	,	,	PUNCT
bracis-28393	319	9	s.k	s.k	PROPN
bracis-28393	319	10	.	.	PROPN
bracis-28393	319	11	(	(	PUNCT
bracis-28393	319	12	eds	ed	NOUN
bracis-28393	319	13	.	.	PUNCT
bracis-28393	319	14	)	)	PUNCT
bracis-28393	319	15	identification	identification	NOUN
bracis-28393	319	16	and	and	CCONJ
bracis-28393	319	17	quantification	quantification	NOUN
bracis-28393	319	18	of	of	ADP
bracis-28393	319	19	drugs	drug	NOUN
bracis-28393	319	20	,	,	PUNCT
bracis-28393	319	21	metabolites	metabolite	NOUN
bracis-28393	319	22	,	,	PUNCT
bracis-28393	319	23	drug	drug	NOUN
bracis-28393	319	24	metabolizing	metabolize	VERB
bracis-28393	319	25	enzymes	enzyme	NOUN
bracis-28393	319	26	,	,	PUNCT
bracis-28393	319	27	and	and	CCONJ
bracis-28393	319	28	transporters	transporter	NOUN
bracis-28393	319	29	(	(	PUNCT
bracis-28393	319	30	second	second	ADJ
bracis-28393	319	31	edition	edition	NOUN
bracis-28393	319	32	)	)	PUNCT
bracis-28393	319	33	,	,	PUNCT
bracis-28393	319	34	pp	pp	ADP
bracis-28393	319	35	.	.	PUNCT
bracis-28393	320	1	119–150	119–150	NUM
bracis-28393	320	2	.	.	PUNCT
bracis-28393	321	1	elsevier	elsevier	NOUN
bracis-28393	321	2	,	,	PUNCT
bracis-28393	321	3	amsterdam	amsterdam	PROPN
bracis-28393	321	4	,	,	PUNCT
bracis-28393	321	5	second	second	ADJ
bracis-28393	321	6	edition	edition	NOUN
bracis-28393	321	7	.	.	PUNCT
bracis-28393	322	1	(	(	PUNCT
bracis-28393	322	2	2020	2020	NUM
bracis-28393	322	3	)	)	PUNCT
bracis-28393	322	4	google	google	PROPN
bracis-28393	322	5	scholar	scholar	NOUN
bracis-28393	322	6	  	  	SPACE
bracis-28393	322	7	foster	foster	NOUN
bracis-28393	322	8	,	,	PUNCT
bracis-28393	322	9	d.	d.	PROPN
bracis-28393	322	10	:	:	PUNCT
bracis-28393	322	11	generative	generative	VERB
bracis-28393	322	12	deep	deep	ADJ
bracis-28393	322	13	learning	learning	NOUN
bracis-28393	322	14	:	:	PUNCT
bracis-28393	322	15	teaching	teach	VERB
bracis-28393	322	16	machines	machine	NOUN
bracis-28393	322	17	to	to	PART
bracis-28393	322	18	paint	paint	VERB
bracis-28393	322	19	,	,	PUNCT
bracis-28393	322	20	write	write	VERB
bracis-28393	322	21	,	,	PUNCT
bracis-28393	322	22	compose	compose	ADJ
bracis-28393	322	23	,	,	PUNCT
bracis-28393	322	24	and	and	CCONJ
bracis-28393	322	25	play	play	NOUN
bracis-28393	322	26	.	.	PUNCT
bracis-28393	323	1	o’reilly	o’reilly	ADV
bracis-28393	323	2	media	medium	NOUN
bracis-28393	323	3	(	(	PUNCT
bracis-28393	323	4	2019	2019	NUM
bracis-28393	323	5	)	)	PUNCT
bracis-28393	323	6	google	google	NOUN
bracis-28393	323	7	scholar	scholar	NOUN
bracis-28393	323	8	  	  	SPACE
bracis-28393	323	9	gaulton	gaulton	NOUN
bracis-28393	323	10	,	,	PUNCT
bracis-28393	323	11	a.	a.	PROPN
bracis-28393	323	12	,	,	PUNCT
bracis-28393	323	13	et	et	PROPN
bracis-28393	323	14	al	al	PROPN
bracis-28393	323	15	.	.	PROPN
bracis-28393	323	16	:	:	PUNCT
bracis-28393	324	1	the	the	DET
bracis-28393	324	2	chembl	chembl	NOUN
bracis-28393	324	3	database	database	NOUN
bracis-28393	324	4	in	in	ADP
bracis-28393	324	5	2017	2017	NUM
bracis-28393	324	6	.	.	PUNCT
bracis-28393	325	1	nucleic	nucleic	ADJ
bracis-28393	325	2	acids	acid	NOUN
bracis-28393	325	3	res	re	NOUN
bracis-28393	325	4	.	.	PUNCT
bracis-28393	326	1	45(d1	45(d1	NUM
bracis-28393	326	2	)	)	PUNCT
bracis-28393	326	3	,	,	PUNCT
bracis-28393	326	4	d945	d945	PROPN
bracis-28393	326	5	–	–	PUNCT
bracis-28393	326	6	d954	d954	PROPN
bracis-28393	326	7	(	(	PUNCT
bracis-28393	326	8	2017	2017	NUM
bracis-28393	326	9	)	)	PUNCT
bracis-28393	326	10	article	article	NOUN
bracis-28393	326	11	  	  	SPACE
bracis-28393	326	12	google	google	PROPN
bracis-28393	326	13	scholar	scholar	NOUN
bracis-28393	326	14	  	  	SPACE
bracis-28393	326	15	gómez	gómez	NOUN
bracis-28393	326	16	-	-	PUNCT
bracis-28393	326	17	bombarelli	bombarelli	PROPN
bracis-28393	326	18	,	,	PUNCT
bracis-28393	326	19	r.	r.	PROPN
bracis-28393	326	20	,	,	PUNCT
bracis-28393	326	21	et	et	PROPN
bracis-28393	326	22	al	al	PROPN
bracis-28393	326	23	.	.	PROPN
bracis-28393	326	24	:	:	PUNCT
bracis-28393	327	1	automatic	automatic	ADJ
bracis-28393	327	2	chemical	chemical	NOUN
bracis-28393	327	3	design	design	NOUN
bracis-28393	327	4	using	use	VERB
bracis-28393	327	5	a	a	DET
bracis-28393	327	6	data	data	NOUN
bracis-28393	327	7	-	-	PUNCT
bracis-28393	327	8	driven	drive	VERB
bracis-28393	327	9	continuous	continuous	ADJ
bracis-28393	327	10	representation	representation	NOUN
bracis-28393	327	11	of	of	ADP
bracis-28393	327	12	molecules	molecule	NOUN
bracis-28393	327	13	.	.	PUNCT
bracis-28393	328	1	acs	acs	PROPN
bracis-28393	328	2	cent	cent	PROPN
bracis-28393	328	3	.	.	PUNCT
bracis-28393	329	1	sci	sci	PROPN
bracis-28393	329	2	.	.	PROPN
bracis-28393	329	3	4(2	4(2	NUM
bracis-28393	329	4	)	)	PUNCT
bracis-28393	329	5	,	,	PUNCT
bracis-28393	329	6	268–276	268–276	NUM
bracis-28393	329	7	(	(	PUNCT
bracis-28393	329	8	2018	2018	NUM
bracis-28393	329	9	)	)	PUNCT
bracis-28393	329	10	article	article	NOUN
bracis-28393	329	11	  	  	SPACE
bracis-28393	329	12	google	google	PROPN
bracis-28393	329	13	scholar	scholar	NOUN
bracis-28393	329	14	  	  	SPACE
bracis-28393	329	15	gupta	gupta	PROPN
bracis-28393	329	16	,	,	PUNCT
bracis-28393	329	17	a.	a.	NOUN
bracis-28393	329	18	,	,	PUNCT
bracis-28393	329	19	müller	müller	PROPN
bracis-28393	329	20	,	,	PUNCT
bracis-28393	329	21	a.t	a.t	PROPN
bracis-28393	329	22	.	.	PROPN
bracis-28393	329	23	,	,	PUNCT
bracis-28393	329	24	huisman	huisman	PROPN
bracis-28393	329	25	,	,	PUNCT
bracis-28393	329	26	b.j	b.j	PROPN
bracis-28393	329	27	.	.	PROPN
bracis-28393	329	28	,	,	PUNCT
bracis-28393	329	29	fuchs	fuchs	PROPN
bracis-28393	329	30	,	,	PUNCT
bracis-28393	329	31	j.a	j.a	PROPN
bracis-28393	329	32	.	.	PROPN
bracis-28393	329	33	,	,	PUNCT
bracis-28393	329	34	schneider	schneider	PROPN
bracis-28393	329	35	,	,	PUNCT
bracis-28393	329	36	p.	p.	PROPN
bracis-28393	329	37	,	,	PUNCT
bracis-28393	329	38	schneider	schneider	PROPN
bracis-28393	329	39	,	,	PUNCT
bracis-28393	329	40	g.	g.	PROPN
bracis-28393	329	41	:	:	PUNCT
bracis-28393	329	42	generative	generative	ADJ
bracis-28393	329	43	recurrent	recurrent	ADJ
bracis-28393	329	44	networks	network	NOUN
bracis-28393	329	45	for	for	ADP
bracis-28393	329	46	de	de	X
bracis-28393	329	47	novo	novo	PROPN
bracis-28393	329	48	drug	drug	NOUN
bracis-28393	329	49	design	design	PROPN
bracis-28393	329	50	.	.	PUNCT
bracis-28393	330	1	mol	mol	PROPN
bracis-28393	330	2	.	.	PROPN
bracis-28393	330	3	inf	inf	PROPN
bracis-28393	330	4	.	.	PUNCT
bracis-28393	331	1	37(1–2	37(1–2	NUM
bracis-28393	331	2	)	)	PUNCT
bracis-28393	331	3	,	,	PUNCT
bracis-28393	331	4	1700111	1700111	NUM
bracis-28393	331	5	(	(	PUNCT
bracis-28393	331	6	2018	2018	NUM
bracis-28393	331	7	)	)	PUNCT
bracis-28393	331	8	article	article	NOUN
bracis-28393	331	9	  	  	SPACE
bracis-28393	331	10	google	google	PROPN
bracis-28393	331	11	scholar	scholar	NOUN
bracis-28393	331	12	  	  	SPACE
bracis-28393	331	13	jolliffe	jolliffe	NOUN
bracis-28393	331	14	,	,	PUNCT
bracis-28393	331	15	i.	i.	NOUN
bracis-28393	331	16	:	:	PUNCT
bracis-28393	331	17	principal	principal	ADJ
bracis-28393	331	18	component	component	NOUN
bracis-28393	331	19	analysis	analysis	NOUN
bracis-28393	331	20	.	.	PUNCT
bracis-28393	332	1	encyclopedia	encyclopedia	NOUN
bracis-28393	332	2	of	of	ADP
bracis-28393	332	3	statistics	statistic	NOUN
bracis-28393	332	4	in	in	ADP
bracis-28393	332	5	behavioral	behavioral	ADJ
bracis-28393	332	6	science	science	NOUN
bracis-28393	332	7	(	(	PUNCT
bracis-28393	332	8	2005	2005	NUM
bracis-28393	332	9	)	)	PUNCT
bracis-28393	332	10	google	google	PROPN
bracis-28393	332	11	scholar	scholar	NOUN
bracis-28393	332	12	  	  	SPACE
bracis-28393	332	13	kadurin	kadurin	NOUN
bracis-28393	332	14	,	,	PUNCT
bracis-28393	332	15	a.	a.	NOUN
bracis-28393	332	16	,	,	PUNCT
bracis-28393	332	17	nikolenko	nikolenko	PROPN
bracis-28393	332	18	,	,	PUNCT
bracis-28393	332	19	s.	s.	PROPN
bracis-28393	332	20	,	,	PUNCT
bracis-28393	332	21	khrabrov	khrabrov	PROPN
bracis-28393	332	22	,	,	PUNCT
bracis-28393	332	23	k.	k.	PROPN
bracis-28393	332	24	,	,	PUNCT
bracis-28393	332	25	aliper	aliper	PROPN
bracis-28393	332	26	,	,	PUNCT
bracis-28393	332	27	a.	a.	NOUN
bracis-28393	332	28	,	,	PUNCT
bracis-28393	332	29	zhavoronkov	zhavoronkov	PROPN
bracis-28393	332	30	,	,	PUNCT
bracis-28393	332	31	a.	a.	NOUN
bracis-28393	332	32	:	:	PUNCT
bracis-28393	332	33	drugan	drugan	VERB
bracis-28393	332	34	:	:	PUNCT
bracis-28393	332	35	an	an	DET
bracis-28393	332	36	advanced	advanced	ADJ
bracis-28393	332	37	generative	generative	ADJ
bracis-28393	332	38	adversarial	adversarial	ADJ
bracis-28393	332	39	autoencoder	autoencoder	NOUN
bracis-28393	332	40	model	model	NOUN
bracis-28393	332	41	for	for	ADP
bracis-28393	332	42	de	de	X
bracis-28393	332	43	novo	novo	PROPN
bracis-28393	332	44	generation	generation	NOUN
bracis-28393	332	45	of	of	ADP
bracis-28393	332	46	new	new	ADJ
bracis-28393	332	47	molecules	molecule	NOUN
bracis-28393	332	48	with	with	ADP
bracis-28393	332	49	desired	desire	VERB
bracis-28393	332	50	molecular	molecular	ADJ
bracis-28393	332	51	properties	property	NOUN
bracis-28393	332	52	in	in	ADP
bracis-28393	332	53	silico	silico	NOUN
bracis-28393	332	54	.	.	PUNCT
bracis-28393	333	1	mol	mol	PROPN
bracis-28393	333	2	.	.	PUNCT
bracis-28393	333	3	pharm	pharm	PROPN
bracis-28393	333	4	.	.	PUNCT
bracis-28393	334	1	14(9	14(9	NUM
bracis-28393	334	2	)	)	PUNCT
bracis-28393	334	3	,	,	PUNCT
bracis-28393	334	4	3098–3104	3098–3104	NUM
bracis-28393	334	5	(	(	PUNCT
bracis-28393	334	6	2017	2017	NUM
bracis-28393	334	7	)	)	PUNCT
bracis-28393	334	8	article	article	NOUN
bracis-28393	334	9	  	  	SPACE
bracis-28393	334	10	google	google	PROPN
bracis-28393	334	11	scholar	scholar	NOUN
bracis-28393	334	12	  	  	SPACE
bracis-28393	334	13	kim	kim	PROPN
bracis-28393	334	14	,	,	PUNCT
bracis-28393	334	15	s.	s.	PROPN
bracis-28393	334	16	,	,	PUNCT
bracis-28393	334	17	et	et	PROPN
bracis-28393	334	18	al	al	PROPN
bracis-28393	334	19	.	.	PUNCT
bracis-28393	334	20	:	:	PUNCT
bracis-28393	335	1	pubchem	pubchem	NOUN
bracis-28393	335	2	2019	2019	NUM
bracis-28393	335	3	update	update	NOUN
bracis-28393	335	4	:	:	PUNCT
bracis-28393	335	5	improved	improved	ADJ
bracis-28393	335	6	access	access	NOUN
bracis-28393	335	7	to	to	ADP
bracis-28393	335	8	chemical	chemical	NOUN
bracis-28393	335	9	data	datum	NOUN
bracis-28393	335	10	.	.	PUNCT
bracis-28393	336	1	nucleic	nucleic	ADJ
bracis-28393	336	2	acids	acid	NOUN
bracis-28393	336	3	res	re	NOUN
bracis-28393	336	4	.	.	PUNCT
bracis-28393	337	1	47(d1	47(d1	NUM
bracis-28393	337	2	)	)	PUNCT
bracis-28393	337	3	,	,	PUNCT
bracis-28393	337	4	d1102	d1102	PROPN
bracis-28393	337	5	–	–	PUNCT
bracis-28393	337	6	d1109	d1109	VERB
bracis-28393	337	7	(	(	PUNCT
bracis-28393	337	8	2019	2019	NUM
bracis-28393	337	9	)	)	PUNCT
bracis-28393	337	10	article	article	NOUN
bracis-28393	337	11	  	  	SPACE
bracis-28393	337	12	google	google	PROPN
bracis-28393	337	13	scholar	scholar	NOUN
bracis-28393	337	14	  	  	SPACE
bracis-28393	337	15	lipinski	lipinski	PROPN
bracis-28393	337	16	,	,	PUNCT
bracis-28393	337	17	c.a	c.a	PROPN
bracis-28393	337	18	.	.	PROPN
bracis-28393	337	19	:	:	PUNCT
bracis-28393	337	20	lead	lead	VERB
bracis-28393	337	21	-	-	PUNCT
bracis-28393	337	22	and	and	CCONJ
bracis-28393	337	23	drug	drug	NOUN
bracis-28393	337	24	-	-	PUNCT
bracis-28393	337	25	like	like	ADJ
bracis-28393	337	26	compounds	compound	NOUN
bracis-28393	337	27	:	:	PUNCT
bracis-28393	337	28	the	the	DET
bracis-28393	337	29	rule	rule	NOUN
bracis-28393	337	30	-	-	PUNCT
bracis-28393	337	31	of	of	ADP
bracis-28393	337	32	-	-	PUNCT
bracis-28393	337	33	five	five	NUM
bracis-28393	337	34	revolution	revolution	NOUN
bracis-28393	337	35	.	.	PUNCT
bracis-28393	338	1	drug	drug	NOUN
bracis-28393	338	2	discov	discov	NOUN
bracis-28393	338	3	.	.	PUNCT
bracis-28393	339	1	today	today	NOUN
bracis-28393	339	2	technol	technol	NOUN
bracis-28393	339	3	.	.	PUNCT
bracis-28393	339	4	1(4	1(4	NUM
bracis-28393	339	5	)	)	PUNCT
bracis-28393	339	6	,	,	PUNCT
bracis-28393	339	7	337–341	337–341	NUM
bracis-28393	339	8	(	(	PUNCT
bracis-28393	339	9	2004	2004	NUM
bracis-28393	339	10	)	)	PUNCT
bracis-28393	339	11	article	article	NOUN
bracis-28393	339	12	  	  	SPACE
bracis-28393	339	13	google	google	PROPN
bracis-28393	339	14	scholar	scholar	NOUN
bracis-28393	339	15	  	  	SPACE
bracis-28393	339	16	marwat	marwat	NOUN
bracis-28393	339	17	,	,	PUNCT
bracis-28393	339	18	s.k	s.k	PROPN
bracis-28393	339	19	.	.	PROPN
bracis-28393	339	20	,	,	PUNCT
bracis-28393	339	21	ur	ur	PROPN
bracis-28393	339	22	rehman	rehman	PROPN
bracis-28393	339	23	,	,	PUNCT
bracis-28393	339	24	f.	f.	PROPN
bracis-28393	339	25	:	:	PUNCT
bracis-28393	339	26	medicinal	medicinal	ADJ
bracis-28393	339	27	and	and	CCONJ
bracis-28393	339	28	pharmacological	pharmacological	ADJ
bracis-28393	339	29	potential	potential	NOUN
bracis-28393	339	30	of	of	ADP
bracis-28393	339	31	harmala	harmala	NOUN
bracis-28393	339	32	(	(	PUNCT
bracis-28393	339	33	peganum	peganum	ADJ
bracis-28393	339	34	harmala	harmala	PROPN
bracis-28393	339	35	l.	l.	PROPN
bracis-28393	339	36	)	)	PUNCT
bracis-28393	339	37	seeds	seed	NOUN
bracis-28393	339	38	.	.	PUNCT
bracis-28393	340	1	in	in	ADP
bracis-28393	340	2	:	:	PUNCT
bracis-28393	340	3	preedy	preedy	NOUN
bracis-28393	340	4	,	,	PUNCT
bracis-28393	340	5	v.r	v.r	PROPN
bracis-28393	340	6	.	.	PROPN
bracis-28393	340	7	,	,	PUNCT
bracis-28393	340	8	watson	watson	PROPN
bracis-28393	340	9	,	,	PUNCT
bracis-28393	340	10	r.r	r.r	PROPN
bracis-28393	340	11	.	.	PROPN
bracis-28393	340	12	,	,	PUNCT
bracis-28393	340	13	patel	patel	PROPN
bracis-28393	340	14	,	,	PUNCT
bracis-28393	340	15	v.b	v.b	PROPN
bracis-28393	340	16	.	.	PROPN
bracis-28393	340	17	(	(	PUNCT
bracis-28393	340	18	eds	eds	AUX
bracis-28393	340	19	.	.	PUNCT
bracis-28393	340	20	)	)	PUNCT
bracis-28393	340	21	nuts	nut	NOUN
bracis-28393	340	22	and	and	CCONJ
bracis-28393	340	23	seeds	seed	NOUN
bracis-28393	340	24	in	in	ADP
bracis-28393	340	25	health	health	NOUN
bracis-28393	340	26	and	and	CCONJ
bracis-28393	340	27	disease	disease	NOUN
bracis-28393	340	28	prevention	prevention	NOUN
bracis-28393	340	29	,	,	PUNCT
bracis-28393	340	30	pp	pp	ADP
bracis-28393	340	31	.	.	PUNCT
bracis-28393	341	1	585–599	585–599	NUM
bracis-28393	341	2	.	.	PUNCT
bracis-28393	341	3	academic	academic	ADJ
bracis-28393	341	4	press	press	NOUN
bracis-28393	341	5	,	,	PUNCT
bracis-28393	341	6	san	san	PROPN
bracis-28393	341	7	diego	diego	PROPN
bracis-28393	341	8	(	(	PUNCT
bracis-28393	341	9	2011	2011	NUM
bracis-28393	341	10	)	)	PUNCT
bracis-28393	341	11	google	google	PROPN
bracis-28393	341	12	scholar	scholar	NOUN
bracis-28393	341	13	  	  	SPACE
bracis-28393	341	14	maziarz	maziarz	NOUN
bracis-28393	341	15	,	,	PUNCT
bracis-28393	341	16	k.	k.	PROPN
bracis-28393	341	17	,	,	PUNCT
bracis-28393	341	18	et	et	PROPN
bracis-28393	341	19	al	al	PROPN
bracis-28393	341	20	.	.	PUNCT
bracis-28393	341	21	:	:	PUNCT
bracis-28393	342	1	learning	learn	VERB
bracis-28393	342	2	to	to	PART
bracis-28393	342	3	extend	extend	VERB
bracis-28393	342	4	molecular	molecular	ADJ
bracis-28393	342	5	scaffolds	scaffold	NOUN
bracis-28393	342	6	with	with	ADP
bracis-28393	342	7	structural	structural	ADJ
bracis-28393	342	8	motifs	motif	NOUN
bracis-28393	342	9	.	.	PUNCT
bracis-28393	343	1	arxiv	arxiv	PROPN
bracis-28393	343	2	preprint	preprint	VERB
bracis-28393	343	3	arxiv:2103.03864	arxiv:2103.03864	NUM
bracis-28393	343	4	(	(	PUNCT
bracis-28393	343	5	2021	2021	NUM
bracis-28393	343	6	)	)	PUNCT
bracis-28393	343	7	mcinnes	mcinne	NOUN
bracis-28393	343	8	,	,	PUNCT
bracis-28393	343	9	l.	l.	PROPN
bracis-28393	343	10	,	,	PUNCT
bracis-28393	343	11	healy	healy	PROPN
bracis-28393	343	12	,	,	PUNCT
bracis-28393	343	13	j.	j.	PROPN
bracis-28393	343	14	,	,	PUNCT
bracis-28393	343	15	melville	melville	PROPN
bracis-28393	343	16	,	,	PUNCT
bracis-28393	343	17	j.	j.	PROPN
bracis-28393	343	18	:	:	PUNCT
bracis-28393	343	19	umap	umap	ADJ
bracis-28393	343	20	:	:	PUNCT
bracis-28393	343	21	uniform	uniform	ADJ
bracis-28393	343	22	manifold	manifold	ADJ
bracis-28393	343	23	approximation	approximation	NOUN
bracis-28393	343	24	and	and	CCONJ
bracis-28393	343	25	projection	projection	NOUN
bracis-28393	343	26	for	for	ADP
bracis-28393	343	27	dimension	dimension	NOUN
bracis-28393	343	28	reduction	reduction	NOUN
bracis-28393	343	29	.	.	PUNCT
bracis-28393	344	1	arxiv	arxiv	PROPN
bracis-28393	344	2	preprint	preprint	NOUN
bracis-28393	344	3	arxiv:1802.03426	arxiv:1802.03426	NOUN
bracis-28393	344	4	(	(	PUNCT
bracis-28393	344	5	2018	2018	NUM
bracis-28393	344	6	)	)	PUNCT
bracis-28393	344	7	mitchell	mitchell	PROPN
bracis-28393	344	8	,	,	PUNCT
bracis-28393	344	9	j.b	j.b	PROPN
bracis-28393	344	10	.	.	PUNCT
bracis-28393	344	11	:	:	PUNCT
bracis-28393	345	1	machine	machine	NOUN
bracis-28393	345	2	learning	learn	VERB
bracis-28393	345	3	methods	method	NOUN
bracis-28393	345	4	in	in	ADP
bracis-28393	345	5	chemoinformatics	chemoinformatic	NOUN
bracis-28393	345	6	.	.	PUNCT
bracis-28393	346	1	wiley	wiley	PROPN
bracis-28393	346	2	interdisc	interdisc	PROPN
bracis-28393	346	3	.	.	PUNCT
bracis-28393	347	1	rev	rev	PROPN
bracis-28393	347	2	.	.	PROPN
bracis-28393	347	3	comput	comput	PROPN
bracis-28393	347	4	.	.	PUNCT
bracis-28393	348	1	mol	mol	PROPN
bracis-28393	348	2	.	.	PUNCT
bracis-28393	349	1	sci	sci	PROPN
bracis-28393	349	2	.	.	PUNCT
bracis-28393	349	3	4(5	4(5	PROPN
bracis-28393	349	4	)	)	PUNCT
bracis-28393	349	5	,	,	PUNCT
bracis-28393	349	6	468–481	468–481	NUM
bracis-28393	349	7	(	(	PUNCT
bracis-28393	349	8	2014	2014	NUM
bracis-28393	349	9	)	)	PUNCT
bracis-28393	349	10	article	article	NOUN
bracis-28393	349	11	  	  	SPACE
bracis-28393	349	12	google	google	PROPN
bracis-28393	349	13	scholar	scholar	NOUN
bracis-28393	349	14	  	  	SPACE
bracis-28393	349	15	olivecrona	olivecrona	ADJ
bracis-28393	349	16	,	,	PUNCT
bracis-28393	349	17	m.	m.	NOUN
bracis-28393	349	18	,	,	PUNCT
bracis-28393	349	19	blaschke	blaschke	PROPN
bracis-28393	349	20	,	,	PUNCT
bracis-28393	349	21	t.	t.	PROPN
bracis-28393	349	22	,	,	PUNCT
bracis-28393	349	23	engkvist	engkvist	NOUN
bracis-28393	349	24	,	,	PUNCT
bracis-28393	349	25	o.	o.	PROPN
bracis-28393	349	26	,	,	PUNCT
bracis-28393	349	27	chen	chen	PROPN
bracis-28393	349	28	,	,	PUNCT
bracis-28393	349	29	h.	h.	PROPN
bracis-28393	349	30	:	:	PUNCT
bracis-28393	349	31	molecular	molecular	ADJ
bracis-28393	349	32	de	de	PROPN
bracis-28393	349	33	-	-	ADJ
bracis-28393	349	34	novo	novo	NOUN
bracis-28393	349	35	design	design	NOUN
bracis-28393	349	36	through	through	ADP
bracis-28393	349	37	deep	deep	ADJ
bracis-28393	349	38	reinforcement	reinforcement	NOUN
bracis-28393	349	39	learning	learning	NOUN
bracis-28393	349	40	.	.	PUNCT
bracis-28393	350	1	j.	j.	PROPN
bracis-28393	350	2	cheminform	cheminform	PROPN
bracis-28393	350	3	.	.	PUNCT
bracis-28393	351	1	9(1	9(1	NUM
bracis-28393	351	2	)	)	PUNCT
bracis-28393	352	1	,	,	PUNCT
bracis-28393	352	2	48	48	NUM
bracis-28393	352	3	(	(	PUNCT
bracis-28393	352	4	2017	2017	NUM
bracis-28393	352	5	)	)	PUNCT
bracis-28393	352	6	article	article	NOUN
bracis-28393	352	7	  	  	SPACE
bracis-28393	352	8	google	google	PROPN
bracis-28393	352	9	scholar	scholar	NOUN
bracis-28393	352	10	  	  	SPACE
bracis-28393	352	11	papamakarios	papamakario	NOUN
bracis-28393	352	12	,	,	PUNCT
bracis-28393	352	13	g.	g.	NOUN
bracis-28393	352	14	,	,	PUNCT
bracis-28393	352	15	pavlakou	pavlakou	PROPN
bracis-28393	352	16	,	,	PUNCT
bracis-28393	352	17	t.	t.	PROPN
bracis-28393	352	18	,	,	PUNCT
bracis-28393	352	19	murray	murray	PROPN
bracis-28393	352	20	,	,	PUNCT
bracis-28393	352	21	i.	i.	PROPN
bracis-28393	352	22	:	:	PUNCT
bracis-28393	352	23	masked	mask	VERB
bracis-28393	352	24	autoregressive	autoregressive	ADJ
bracis-28393	352	25	flow	flow	NOUN
bracis-28393	352	26	for	for	ADP
bracis-28393	352	27	density	density	NOUN
bracis-28393	352	28	estimation	estimation	NOUN
bracis-28393	352	29	.	.	PUNCT
bracis-28393	353	1	in	in	ADP
bracis-28393	353	2	:	:	PUNCT
bracis-28393	353	3	advances	advance	NOUN
bracis-28393	353	4	in	in	ADP
bracis-28393	353	5	neural	neural	ADJ
bracis-28393	353	6	information	information	NOUN
bracis-28393	353	7	processing	processing	NOUN
bracis-28393	353	8	systems	system	NOUN
bracis-28393	353	9	,	,	PUNCT
bracis-28393	353	10	vol	vol	NOUN
bracis-28393	353	11	.	.	PROPN
bracis-28393	353	12	30	30	NUM
bracis-28393	353	13	(	(	PUNCT
bracis-28393	353	14	2017	2017	NUM
bracis-28393	353	15	)	)	PUNCT
bracis-28393	353	16	google	google	PROPN
bracis-28393	353	17	scholar	scholar	NOUN
bracis-28393	353	18	  	  	SPACE
bracis-28393	353	19	sanchez	sanchez	NOUN
bracis-28393	353	20	-	-	PUNCT
bracis-28393	353	21	lengeling	lengele	VERB
bracis-28393	353	22	,	,	PUNCT
bracis-28393	353	23	b.	b.	NOUN
bracis-28393	353	24	,	,	PUNCT
bracis-28393	353	25	outeiral	outeiral	NOUN
bracis-28393	353	26	,	,	PUNCT
bracis-28393	353	27	c.	c.	PROPN
bracis-28393	353	28	,	,	PUNCT
bracis-28393	353	29	guimaraes	guimaraes	PROPN
bracis-28393	353	30	,	,	PUNCT
bracis-28393	353	31	g.l	g.l	PROPN
bracis-28393	353	32	.	.	PROPN
bracis-28393	353	33	,	,	PUNCT
bracis-28393	353	34	aspuru	aspuru	ADJ
bracis-28393	353	35	-	-	PUNCT
bracis-28393	353	36	guzik	guzik	NOUN
bracis-28393	353	37	,	,	PUNCT
bracis-28393	353	38	a.	a.	NOUN
bracis-28393	353	39	:	:	PUNCT
bracis-28393	353	40	optimizing	optimize	VERB
bracis-28393	353	41	distributions	distribution	NOUN
bracis-28393	353	42	over	over	ADP
bracis-28393	353	43	molecular	molecular	ADJ
bracis-28393	353	44	space	space	NOUN
bracis-28393	353	45	.	.	PUNCT
bracis-28393	354	1	an	an	DET
bracis-28393	354	2	objective	objective	NOUN
bracis-28393	354	3	-	-	PUNCT
bracis-28393	354	4	reinforced	reinforce	VERB
bracis-28393	354	5	generative	generative	ADJ
bracis-28393	354	6	adversarial	adversarial	ADJ
bracis-28393	354	7	network	network	NOUN
bracis-28393	354	8	for	for	ADP
bracis-28393	354	9	inverse	inverse	NOUN
bracis-28393	354	10	-	-	PUNCT
bracis-28393	354	11	design	design	NOUN
bracis-28393	354	12	chemistry	chemistry	NOUN
bracis-28393	354	13	(	(	PUNCT
bracis-28393	354	14	organic	organic	ADJ
bracis-28393	354	15	)	)	PUNCT
bracis-28393	354	16	.	.	PUNCT
bracis-28393	355	1	chemrxiv	chemrxiv	PROPN
bracis-28393	355	2	(	(	PUNCT
bracis-28393	355	3	2017	2017	NUM
bracis-28393	355	4	)	)	PUNCT
bracis-28393	355	5	google	google	PROPN
bracis-28393	355	6	scholar	scholar	NOUN
bracis-28393	355	7	  	  	SPACE
bracis-28393	355	8	shi	shi	PROPN
bracis-28393	355	9	,	,	PUNCT
bracis-28393	355	10	c.	c.	PROPN
bracis-28393	355	11	,	,	PUNCT
bracis-28393	355	12	xu	xu	PROPN
bracis-28393	355	13	,	,	PUNCT
bracis-28393	355	14	m.	m.	NOUN
bracis-28393	355	15	,	,	PUNCT
bracis-28393	355	16	zhu	zhu	PROPN
bracis-28393	355	17	,	,	PUNCT
bracis-28393	355	18	z.	z.	PROPN
bracis-28393	355	19	,	,	PUNCT
bracis-28393	355	20	zhang	zhang	PROPN
bracis-28393	355	21	,	,	PUNCT
bracis-28393	355	22	w.	w.	PROPN
bracis-28393	355	23	,	,	PUNCT
bracis-28393	355	24	zhang	zhang	PROPN
bracis-28393	355	25	,	,	PUNCT
bracis-28393	355	26	m.	m.	NOUN
bracis-28393	355	27	,	,	PUNCT
bracis-28393	355	28	tang	tang	PROPN
bracis-28393	355	29	,	,	PUNCT
bracis-28393	355	30	j.	j.	PROPN
bracis-28393	355	31	:	:	PUNCT
bracis-28393	355	32	graphaf	graphaf	PROPN
bracis-28393	355	33	:	:	PUNCT
bracis-28393	355	34	a	a	DET
bracis-28393	355	35	flow	flow	NOUN
bracis-28393	355	36	-	-	PUNCT
bracis-28393	355	37	based	base	VERB
bracis-28393	355	38	autoregressive	autoregressive	ADJ
bracis-28393	355	39	model	model	NOUN
bracis-28393	355	40	for	for	ADP
bracis-28393	355	41	molecular	molecular	ADJ
bracis-28393	355	42	graph	graph	NOUN
bracis-28393	355	43	generation	generation	NOUN
bracis-28393	355	44	.	.	PUNCT
bracis-28393	356	1	arxiv	arxiv	PROPN
bracis-28393	356	2	preprint	preprint	NOUN
bracis-28393	356	3	arxiv:2001.09382	arxiv:2001.09382	NOUN
bracis-28393	356	4	(	(	PUNCT
bracis-28393	356	5	2020	2020	NUM
bracis-28393	356	6	)	)	PUNCT
bracis-28393	356	7	team	team	NOUN
bracis-28393	356	8	,	,	PUNCT
bracis-28393	356	9	g.	g.	PROPN
bracis-28393	356	10	:	:	PUNCT
bracis-28393	356	11	gt4sd	gt4sd	PROPN
bracis-28393	356	12	(	(	PUNCT
bracis-28393	356	13	generative	generative	ADJ
bracis-28393	356	14	toolkit	toolkit	NOUN
bracis-28393	356	15	for	for	ADP
bracis-28393	356	16	scientific	scientific	ADJ
bracis-28393	356	17	discovery	discovery	NOUN
bracis-28393	356	18	)	)	PUNCT
bracis-28393	356	19	(	(	PUNCT
bracis-28393	356	20	2022	2022	NUM
bracis-28393	356	21	)	)	PUNCT
bracis-28393	356	22	google	google	NOUN
bracis-28393	356	23	scholar	scholar	NOUN
bracis-28393	356	24	  	  	SPACE
bracis-28393	356	25	vallender	vallender	NOUN
bracis-28393	356	26	,	,	PUNCT
bracis-28393	356	27	s.	s.	PROPN
bracis-28393	356	28	:	:	PUNCT
bracis-28393	356	29	calculation	calculation	NOUN
bracis-28393	356	30	of	of	ADP
bracis-28393	356	31	the	the	DET
bracis-28393	356	32	wasserstein	wasserstein	NOUN
bracis-28393	356	33	distance	distance	NOUN
bracis-28393	356	34	between	between	ADP
bracis-28393	356	35	probability	probability	NOUN
bracis-28393	356	36	distributions	distribution	NOUN
bracis-28393	356	37	on	on	ADP
bracis-28393	356	38	the	the	DET
bracis-28393	356	39	line	line	NOUN
bracis-28393	356	40	.	.	PUNCT
bracis-28393	357	1	theor	theor	PROPN
bracis-28393	357	2	.	.	PUNCT
bracis-28393	358	1	probab	probab	PROPN
bracis-28393	358	2	.	.	PUNCT
bracis-28393	359	1	appl	appl	PROPN
bracis-28393	359	2	.	.	PUNCT
bracis-28393	360	1	18(4	18(4	NUM
bracis-28393	360	2	)	)	PUNCT
bracis-28393	360	3	,	,	PUNCT
bracis-28393	361	1	784–786	784–786	NUM
bracis-28393	361	2	(	(	PUNCT
bracis-28393	361	3	1974	1974	NUM
bracis-28393	361	4	)	)	PUNCT
bracis-28393	361	5	article	article	NOUN
bracis-28393	361	6	  	  	SPACE
bracis-28393	361	7	google	google	PROPN
bracis-28393	361	8	scholar	scholar	NOUN
bracis-28393	361	9	  	  	SPACE
bracis-28393	361	10	vens	vens	PROPN
bracis-28393	361	11	,	,	PUNCT
bracis-28393	361	12	c.	c.	PROPN
bracis-28393	361	13	,	,	PUNCT
bracis-28393	361	14	struyf	struyf	PROPN
bracis-28393	361	15	,	,	PUNCT
bracis-28393	361	16	j.	j.	PROPN
bracis-28393	361	17	,	,	PUNCT
bracis-28393	361	18	schietgat	schietgat	PROPN
bracis-28393	361	19	,	,	PUNCT
bracis-28393	361	20	l.	l.	PROPN
bracis-28393	361	21	,	,	PUNCT
bracis-28393	361	22	džeroski	džeroski	PROPN
bracis-28393	361	23	,	,	PUNCT
bracis-28393	361	24	s.	s.	PROPN
bracis-28393	361	25	,	,	PUNCT
bracis-28393	361	26	blockeel	blockeel	PROPN
bracis-28393	361	27	,	,	PUNCT
bracis-28393	361	28	h.	h.	NOUN
bracis-28393	361	29	:	:	PUNCT
bracis-28393	361	30	decision	decision	NOUN
bracis-28393	361	31	trees	tree	NOUN
bracis-28393	361	32	for	for	ADP
bracis-28393	361	33	hierarchical	hierarchical	ADJ
bracis-28393	361	34	multi	multi	ADJ
bracis-28393	361	35	-	-	ADJ
bracis-28393	361	36	label	label	ADJ
bracis-28393	361	37	classification	classification	NOUN
bracis-28393	361	38	.	.	PUNCT
bracis-28393	362	1	mach	mach	NOUN
bracis-28393	362	2	.	.	PUNCT
bracis-28393	363	1	learn	learn	VERB
bracis-28393	363	2	.	.	PUNCT
bracis-28393	364	1	73(2	73(2	NUM
bracis-28393	364	2	)	)	PUNCT
bracis-28393	364	3	,	,	PUNCT
bracis-28393	364	4	185–214	185–214	NUM
bracis-28393	364	5	(	(	PUNCT
bracis-28393	364	6	2008	2008	NUM
bracis-28393	364	7	)	)	PUNCT
bracis-28393	364	8	article	article	NOUN
bracis-28393	364	9	  	  	SPACE
bracis-28393	364	10	math	math	NOUN
bracis-28393	364	11	  	  	SPACE
bracis-28393	364	12	google	google	PROPN
bracis-28393	364	13	scholar	scholar	NOUN
bracis-28393	364	14	  	  	SPACE
bracis-28393	364	15	wegner	wegner	PROPN
bracis-28393	364	16	,	,	PUNCT
bracis-28393	364	17	j.k	j.k	PROPN
bracis-28393	364	18	.	.	PROPN
bracis-28393	364	19	,	,	PUNCT
bracis-28393	364	20	et	et	PROPN
bracis-28393	364	21	al	al	PROPN
bracis-28393	364	22	.	.	PROPN
bracis-28393	364	23	:	:	PUNCT
bracis-28393	365	1	cheminformatics	cheminformatic	NOUN
bracis-28393	365	2	.	.	PUNCT
bracis-28393	366	1	commun	commun	AUX
bracis-28393	366	2	.	.	PUNCT
bracis-28393	366	3	acm	acm	PROPN
bracis-28393	366	4	55(11	55(11	NUM
bracis-28393	366	5	)	)	PUNCT
bracis-28393	366	6	,	,	PUNCT
bracis-28393	366	7	65–75	65–75	NUM
bracis-28393	366	8	(	(	PUNCT
bracis-28393	366	9	2012	2012	NUM
bracis-28393	366	10	)	)	PUNCT
bracis-28393	366	11	article	article	NOUN
bracis-28393	366	12	  	  	SPACE
bracis-28393	366	13	google	google	PROPN
bracis-28393	366	14	scholar	scholar	NOUN
bracis-28393	366	15	  	  	SPACE
bracis-28393	366	16	weininger	weininger	NOUN
bracis-28393	366	17	,	,	PUNCT
bracis-28393	366	18	d.	d.	PROPN
bracis-28393	366	19	:	:	PUNCT
bracis-28393	366	20	smiles	smile	VERB
bracis-28393	366	21	,	,	PUNCT
bracis-28393	366	22	a	a	DET
bracis-28393	366	23	chemical	chemical	NOUN
bracis-28393	366	24	language	language	NOUN
bracis-28393	366	25	and	and	CCONJ
bracis-28393	366	26	information	information	NOUN
bracis-28393	366	27	system	system	NOUN
bracis-28393	366	28	.	.	PUNCT
bracis-28393	367	1	1	1	X
bracis-28393	367	2	.	.	X
bracis-28393	367	3	introduction	introduction	NOUN
bracis-28393	367	4	to	to	ADP
bracis-28393	367	5	methodology	methodology	NOUN
bracis-28393	367	6	and	and	CCONJ
bracis-28393	367	7	encoding	encoding	NOUN
bracis-28393	367	8	rules	rule	NOUN
bracis-28393	367	9	.	.	PUNCT
bracis-28393	368	1	j.	j.	PROPN
bracis-28393	368	2	chem	chem	PROPN
bracis-28393	368	3	.	.	PUNCT
bracis-28393	369	1	inf	inf	PROPN
bracis-28393	369	2	.	.	PUNCT
bracis-28393	369	3	comput	comput	PROPN
bracis-28393	369	4	.	.	PUNCT
bracis-28393	370	1	sci	sci	PROPN
bracis-28393	370	2	.	.	PUNCT
bracis-28393	371	1	28(1	28(1	NOUN
bracis-28393	371	2	)	)	PUNCT
bracis-28393	371	3	,	,	PUNCT
bracis-28393	371	4	31–36	31–36	NUM
bracis-28393	371	5	(	(	PUNCT
bracis-28393	371	6	1988	1988	NUM
bracis-28393	371	7	)	)	PUNCT
bracis-28393	371	8	article	article	NOUN
bracis-28393	371	9	  	  	SPACE
bracis-28393	371	10	google	google	PROPN
bracis-28393	371	11	scholar	scholar	NOUN
bracis-28393	371	12	  	  	SPACE
bracis-28393	371	13	xiong	xiong	PROPN
bracis-28393	371	14	,	,	PUNCT
bracis-28393	371	15	j.	j.	PROPN
bracis-28393	371	16	,	,	PUNCT
bracis-28393	371	17	xiong	xiong	PROPN
bracis-28393	371	18	,	,	PUNCT
bracis-28393	371	19	z.	z.	PROPN
bracis-28393	371	20	,	,	PUNCT
bracis-28393	371	21	chen	chen	PROPN
bracis-28393	371	22	,	,	PUNCT
bracis-28393	371	23	k.	k.	PROPN
bracis-28393	371	24	,	,	PUNCT
bracis-28393	371	25	jiang	jiang	PROPN
bracis-28393	371	26	,	,	PUNCT
bracis-28393	371	27	h.	h.	PROPN
bracis-28393	371	28	,	,	PUNCT
bracis-28393	371	29	zheng	zheng	PROPN
bracis-28393	371	30	,	,	PUNCT
bracis-28393	371	31	m.	m.	NOUN
bracis-28393	371	32	:	:	PUNCT
bracis-28393	371	33	graph	graph	NOUN
bracis-28393	371	34	neural	neural	ADJ
bracis-28393	371	35	networks	network	NOUN
bracis-28393	371	36	for	for	ADP
bracis-28393	371	37	automated	automate	VERB
bracis-28393	371	38	de	de	X
bracis-28393	371	39	novo	novo	NOUN
bracis-28393	371	40	drug	drug	NOUN
bracis-28393	371	41	design	design	NOUN
bracis-28393	371	42	.	.	PUNCT
bracis-28393	372	1	drug	drug	NOUN
bracis-28393	372	2	discovery	discovery	PROPN
bracis-28393	372	3	today	today	NOUN
bracis-28393	372	4	26(6	26(6	NUM
bracis-28393	372	5	)	)	PUNCT
bracis-28393	372	6	,	,	PUNCT
bracis-28393	372	7	1382–1393	1382–1393	NUM
bracis-28393	372	8	(	(	PUNCT
bracis-28393	372	9	2021	2021	NUM
bracis-28393	372	10	)	)	PUNCT
bracis-28393	372	11	article	article	NOUN
bracis-28393	372	12	  	  	SPACE
bracis-28393	372	13	google	google	PROPN
bracis-28393	372	14	scholar	scholar	NOUN
bracis-28393	372	15	  	  	SPACE
bracis-28393	372	16	you	you	PRON
bracis-28393	372	17	,	,	PUNCT
bracis-28393	372	18	j.	j.	PROPN
bracis-28393	372	19	,	,	PUNCT
bracis-28393	372	20	liu	liu	PROPN
bracis-28393	372	21	,	,	PUNCT
bracis-28393	372	22	b.	b.	PROPN
bracis-28393	372	23	,	,	PUNCT
bracis-28393	372	24	ying	ying	PROPN
bracis-28393	372	25	,	,	PUNCT
bracis-28393	372	26	z.	z.	PROPN
bracis-28393	372	27	,	,	PUNCT
bracis-28393	372	28	pande	pande	NOUN
bracis-28393	372	29	,	,	PUNCT
bracis-28393	372	30	v.	v.	ADV
bracis-28393	372	31	,	,	PUNCT
bracis-28393	372	32	leskovec	leskovec	PROPN
bracis-28393	372	33	,	,	PUNCT
bracis-28393	372	34	j.	j.	PROPN
bracis-28393	372	35	:	:	PUNCT
bracis-28393	372	36	graph	graph	VERB
bracis-28393	372	37	convolutional	convolutional	ADJ
bracis-28393	372	38	policy	policy	NOUN
bracis-28393	372	39	network	network	NOUN
bracis-28393	372	40	for	for	ADP
bracis-28393	372	41	goal	goal	NOUN
bracis-28393	372	42	-	-	PUNCT
bracis-28393	372	43	directed	direct	VERB
bracis-28393	372	44	molecular	molecular	ADJ
bracis-28393	372	45	graph	graph	NOUN
bracis-28393	372	46	generation	generation	NOUN
bracis-28393	372	47	.	.	PUNCT
bracis-28393	373	1	in	in	ADP
bracis-28393	373	2	:	:	PUNCT
bracis-28393	373	3	advances	advance	NOUN
bracis-28393	373	4	in	in	ADP
bracis-28393	373	5	neural	neural	ADJ
bracis-28393	373	6	information	information	NOUN
bracis-28393	373	7	processing	processing	NOUN
bracis-28393	373	8	systems	system	NOUN
bracis-28393	373	9	,	,	PUNCT
bracis-28393	373	10	vol	vol	NOUN
bracis-28393	373	11	.	.	PROPN
bracis-28393	373	12	31	31	NUM
bracis-28393	373	13	(	(	PUNCT
bracis-28393	373	14	2018	2018	NUM
bracis-28393	373	15	)	)	PUNCT
bracis-28393	373	16	google	google	PROPN
bracis-28393	373	17	scholar	scholar	NOUN
bracis-28393	373	18	  	  	SPACE
bracis-28393	373	19	download	download	NOUN
bracis-28393	373	20	references	reference	NOUN
bracis-28393	373	21	acknowledgments	acknowledgment	NOUN
bracis-28393	373	22	this	this	DET
bracis-28393	373	23	study	study	NOUN
bracis-28393	373	24	was	be	AUX
bracis-28393	373	25	financed	finance	VERB
bracis-28393	373	26	in	in	ADP
bracis-28393	373	27	part	part	NOUN
bracis-28393	373	28	by	by	ADP
bracis-28393	373	29	the	the	DET
bracis-28393	373	30	coordenação	coordenação	PROPN
bracis-28393	373	31	de	de	PROPN
bracis-28393	373	32	aperfeiçoamento	aperfeiçoamento	PROPN
bracis-28393	373	33	de	de	X
bracis-28393	373	34	pessoal	pessoal	PROPN
bracis-28393	373	35	de	de	PROPN
bracis-28393	373	36	nível	nível	PROPN
bracis-28393	373	37	superior	superior	PROPN
bracis-28393	373	38	brasil	brasil	PROPN
bracis-28393	373	39	(	(	PUNCT
bracis-28393	373	40	capes	cape	NOUN
bracis-28393	373	41	)	)	PUNCT
bracis-28393	373	42	finance	finance	NOUN
bracis-28393	373	43	code	code	NOUN
bracis-28393	373	44	001	001	NOUN
bracis-28393	373	45	.	.	PUNCT
bracis-28393	374	1	the	the	DET
bracis-28393	374	2	authors	author	NOUN
bracis-28393	374	3	also	also	ADV
bracis-28393	374	4	thank	thank	VERB
bracis-28393	374	5	the	the	DET
bracis-28393	374	6	brazilian	brazilian	ADJ
bracis-28393	374	7	research	research	NOUN
bracis-28393	374	8	agencies	agency	NOUN
bracis-28393	374	9	fapesp	fapesp	NOUN
bracis-28393	374	10	and	and	CCONJ
bracis-28393	374	11	cnpq	cnpq	NOUN
bracis-28393	374	12	for	for	ADP
bracis-28393	374	13	financial	financial	ADJ
bracis-28393	374	14	support	support	NOUN
bracis-28393	374	15	.	.	PUNCT
bracis-28393	375	1	author	author	NOUN
bracis-28393	375	2	information	information	NOUN
bracis-28393	375	3	authors	author	NOUN
bracis-28393	375	4	and	and	CCONJ
bracis-28393	375	5	affiliations	affiliation	NOUN
bracis-28393	375	6	department	department	PROPN
bracis-28393	375	7	of	of	ADP
bracis-28393	375	8	computer	computer	NOUN
bracis-28393	375	9	science	science	NOUN
bracis-28393	375	10	,	,	PUNCT
bracis-28393	375	11	federal	federal	ADJ
bracis-28393	375	12	university	university	PROPN
bracis-28393	375	13	of	of	ADP
bracis-28393	375	14	são	são	PROPN
bracis-28393	375	15	carlos	carlos	PROPN
bracis-28393	375	16	,	,	PUNCT
bracis-28393	375	17	rodovia	rodovia	ADP
bracis-28393	375	18	washington	washington	PROPN
bracis-28393	375	19	luis	luis	PROPN
bracis-28393	375	20	,	,	PUNCT
bracis-28393	375	21	km	km	PROPN
bracis-28393	375	22	235	235	NUM
bracis-28393	375	23	,	,	PUNCT
bracis-28393	375	24	são	são	PROPN
bracis-28393	375	25	carlos	carlos	PROPN
bracis-28393	375	26	,	,	PUNCT
bracis-28393	375	27	sp	sp	PROPN
bracis-28393	375	28	,	,	PUNCT
bracis-28393	375	29	brazil	brazil	PROPN
bracis-28393	375	30	rodney	rodney	PROPN
bracis-28393	375	31	renato	renato	PROPN
bracis-28393	375	32	de	de	PROPN
bracis-28393	375	33	souza	souza	PROPN
bracis-28393	375	34	silva	silva	PROPN
bracis-28393	375	35	 	 	SPACE
bracis-28393	375	36	&	&	CCONJ
bracis-28393	375	37	 	 	SPACE
bracis-28393	375	38	ricardo	ricardo	PROPN
bracis-28393	375	39	cerri	cerri	PROPN
bracis-28393	375	40	authors	author	NOUN
bracis-28393	375	41	rodney	rodney	PROPN
bracis-28393	375	42	renato	renato	PROPN
bracis-28393	375	43	de	de	PROPN
bracis-28393	375	44	souza	souza	PROPN
bracis-28393	375	45	silvaview	silvaview	PROPN
bracis-28393	375	46	author	author	NOUN
bracis-28393	375	47	publications	publication	NOUN
bracis-28393	375	48	search	search	NOUN
bracis-28393	375	49	author	author	NOUN
bracis-28393	375	50	on	on	ADP
bracis-28393	375	51	:	:	PUNCT
bracis-28393	375	52	pubmed	pubmed	PROPN
bracis-28393	375	53	 	 	SPACE
bracis-28393	375	54	google	google	PROPN
bracis-28393	375	55	scholar	scholar	NOUN
bracis-28393	375	56	ricardo	ricardo	PROPN
bracis-28393	375	57	cerriview	cerriview	NOUN
bracis-28393	375	58	author	author	NOUN
bracis-28393	375	59	publications	publication	NOUN
bracis-28393	375	60	search	search	NOUN
bracis-28393	375	61	author	author	NOUN
bracis-28393	375	62	on	on	ADP
bracis-28393	375	63	:	:	PUNCT
bracis-28393	375	64	pubmed	pubmed	PROPN
bracis-28393	375	65	 	 	SPACE
bracis-28393	375	66	google	google	PROPN
bracis-28393	375	67	scholar	scholar	NOUN
bracis-28393	375	68	corresponding	correspond	VERB
bracis-28393	375	69	author	author	NOUN
bracis-28393	375	70	correspondence	correspondence	NOUN
bracis-28393	375	71	to	to	ADP
bracis-28393	375	72	ricardo	ricardo	PROPN
bracis-28393	375	73	cerri	cerri	PROPN
bracis-28393	375	74	.	.	PUNCT
bracis-28393	376	1	editor	editor	NOUN
bracis-28393	376	2	information	information	NOUN
bracis-28393	376	3	editors	editor	NOUN
bracis-28393	376	4	and	and	CCONJ
bracis-28393	376	5	affiliations	affiliation	NOUN
bracis-28393	376	6	federal	federal	PROPN
bracis-28393	376	7	university	university	PROPN
bracis-28393	376	8	of	of	ADP
bracis-28393	376	9	são	são	PROPN
bracis-28393	376	10	carlos	carlos	PROPN
bracis-28393	376	11	,	,	PUNCT
bracis-28393	376	12	são	são	PROPN
bracis-28393	376	13	carlos	carlos	PROPN
bracis-28393	376	14	,	,	PUNCT
bracis-28393	376	15	brazil	brazil	PROPN
bracis-28393	376	16	murilo	murilo	PROPN
bracis-28393	376	17	c.	c.	PROPN
bracis-28393	376	18	naldi	naldi	PROPN
bracis-28393	376	19	centro	centro	PROPN
bracis-28393	376	20	universitario	universitario	PROPN
bracis-28393	376	21	da	da	PROPN
bracis-28393	376	22	fei	fei	PROPN
bracis-28393	376	23	,	,	PUNCT
bracis-28393	376	24	são	são	PROPN
bracis-28393	376	25	bernardo	bernardo	PROPN
bracis-28393	376	26	do	do	AUX
bracis-28393	376	27	campo	campo	PROPN
bracis-28393	376	28	,	,	PUNCT
bracis-28393	376	29	brazil	brazil	PROPN
bracis-28393	376	30	reinaldo	reinaldo	PROPN
bracis-28393	376	31	a.	a.	PROPN
bracis-28393	376	32	c.	c.	PROPN
bracis-28393	376	33	bianchi	bianchi	PROPN
bracis-28393	376	34	rights	right	NOUN
bracis-28393	376	35	and	and	CCONJ
bracis-28393	376	36	permissions	permission	NOUN
bracis-28393	376	37	reprints	reprint	NOUN
bracis-28393	376	38	and	and	CCONJ
bracis-28393	376	39	permissions	permission	VERB
bracis-28393	376	40	copyright	copyright	NOUN
bracis-28393	376	41	information	information	NOUN
bracis-28393	376	42	©	©	ADP
bracis-28393	376	43	2023	2023	NUM
bracis-28393	376	44	the	the	DET
bracis-28393	376	45	author(s	author(s	NOUN
bracis-28393	376	46	)	)	PUNCT
bracis-28393	376	47	,	,	PUNCT
bracis-28393	376	48	under	under	ADP
bracis-28393	376	49	exclusive	exclusive	ADJ
bracis-28393	376	50	license	license	NOUN
bracis-28393	376	51	to	to	ADP
bracis-28393	376	52	springer	springer	NOUN
bracis-28393	376	53	nature	nature	PROPN
bracis-28393	376	54	switzerland	switzerland	PROPN
bracis-28393	376	55	ag	ag	PROPN
bracis-28393	376	56	about	about	ADP
bracis-28393	376	57	this	this	DET
bracis-28393	376	58	paper	paper	NOUN
bracis-28393	376	59	cite	cite	VERB
bracis-28393	376	60	this	this	DET
bracis-28393	376	61	paper	paper	NOUN
bracis-28393	376	62	de	de	PROPN
bracis-28393	376	63	souza	souza	PROPN
bracis-28393	376	64	silva	silva	PROPN
bracis-28393	376	65	,	,	PUNCT
bracis-28393	376	66	r.r	r.r	PROPN
bracis-28393	376	67	.	.	PROPN
bracis-28393	376	68	,	,	PUNCT
bracis-28393	376	69	cerri	cerri	PROPN
bracis-28393	376	70	,	,	PUNCT
bracis-28393	376	71	r.	r.	PROPN
bracis-28393	376	72	(	(	PUNCT
bracis-28393	376	73	2023	2023	NUM
bracis-28393	376	74	)	)	PUNCT
bracis-28393	376	75	.	.	PUNCT
bracis-28393	377	1	constructive	constructive	ADJ
bracis-28393	377	2	machine	machine	NOUN
bracis-28393	377	3	learning	learning	NOUN
bracis-28393	377	4	and	and	CCONJ
bracis-28393	377	5	 	 	SPACE
bracis-28393	377	6	hierarchical	hierarchical	ADJ
bracis-28393	377	7	multi	multi	ADJ
bracis-28393	377	8	-	-	ADJ
bracis-28393	377	9	label	label	ADJ
bracis-28393	377	10	classification	classification	NOUN
bracis-28393	377	11	for	for	ADP
bracis-28393	377	12	 	 	SPACE
bracis-28393	377	13	molecules	molecule	NOUN
bracis-28393	377	14	design	design	NOUN
bracis-28393	377	15	.	.	PUNCT
bracis-28393	378	1	in	in	ADP
bracis-28393	378	2	:	:	PUNCT
bracis-28393	378	3	naldi	naldi	PROPN
bracis-28393	378	4	,	,	PUNCT
bracis-28393	378	5	m.c	m.c	PROPN
bracis-28393	378	6	.	.	PROPN
bracis-28393	378	7	,	,	PUNCT
bracis-28393	378	8	bianchi	bianchi	PROPN
bracis-28393	378	9	,	,	PUNCT
bracis-28393	378	10	r.a.c	r.a.c	ADP
bracis-28393	378	11	.	.	PUNCT
bracis-28393	378	12	(	(	PUNCT
bracis-28393	378	13	eds	ed	NOUN
bracis-28393	378	14	)	)	PUNCT
bracis-28393	378	15	intelligent	intelligent	ADJ
bracis-28393	378	16	systems	system	NOUN
bracis-28393	378	17	.	.	PUNCT
bracis-28393	379	1	bracis	bracis	PROPN
bracis-28393	379	2	2023	2023	NUM
bracis-28393	379	3	.	.	PUNCT
bracis-28393	380	1	lecture	lecture	NOUN
bracis-28393	380	2	notes	note	NOUN
bracis-28393	380	3	in	in	ADP
bracis-28393	380	4	computer	computer	NOUN
bracis-28393	380	5	science	science	NOUN
bracis-28393	380	6	(	(	PUNCT
bracis-28393	380	7	)	)	PUNCT
bracis-28393	380	8	,	,	PUNCT
bracis-28393	380	9	vol	vol	NOUN
bracis-28393	380	10	14196	14196	NUM
bracis-28393	380	11	.	.	PUNCT
bracis-28393	381	1	springer	springer	NOUN
bracis-28393	381	2	,	,	PUNCT
bracis-28393	381	3	cham	cham	PROPN
bracis-28393	381	4	.	.	PUNCT
bracis-28393	382	1	https://doi.org/10.1007/978-3-031-45389-2_19	https://doi.org/10.1007/978-3-031-45389-2_19	PROPN
bracis-28393	382	2	download	download	NOUN
bracis-28393	382	3	citation	citation	NOUN
bracis-28393	382	4	.ris	.ris	PUNCT
bracis-28393	382	5	.enw	.enw	PROPN
bracis-28393	382	6	.bib	.bib	PUNCT
bracis-28393	383	1	doi	doi	PROPN
bracis-28393	383	2	:	:	PUNCT
bracis-28393	383	3	https://doi.org/10.1007/978-3-031-45389-2_19	https://doi.org/10.1007/978-3-031-45389-2_19	NOUN
bracis-28393	383	4	published	publish	VERB
bracis-28393	383	5	:	:	PUNCT
bracis-28393	383	6	12	12	NUM
bracis-28393	383	7	october	october	PROPN
bracis-28393	383	8	2023	2023	NUM
bracis-28393	383	9	publisher	publisher	NOUN
bracis-28393	383	10	name	name	NOUN
bracis-28393	383	11	:	:	PUNCT
bracis-28393	383	12	springer	springer	NOUN
bracis-28393	383	13	,	,	PUNCT
bracis-28393	383	14	cham	cham	PROPN
bracis-28393	383	15	print	print	PROPN
bracis-28393	383	16	isbn	isbn	PROPN
bracis-28393	383	17	:	:	PUNCT
bracis-28393	383	18	978	978	NUM
bracis-28393	383	19	-	-	SYM
bracis-28393	383	20	3	3	NUM
bracis-28393	383	21	-	-	PUNCT
bracis-28393	383	22	031	031	NUM
bracis-28393	383	23	-	-	PUNCT
bracis-28393	383	24	45388	45388	NUM
bracis-28393	383	25	-	-	SYM
bracis-28393	383	26	5	5	NUM
bracis-28393	383	27	online	online	ADJ
bracis-28393	383	28	isbn	isbn	NOUN
bracis-28393	383	29	:	:	PUNCT
bracis-28393	383	30	978	978	NUM
bracis-28393	383	31	-	-	SYM
bracis-28393	383	32	3	3	NUM
bracis-28393	383	33	-	-	PUNCT
bracis-28393	383	34	031	031	NUM
bracis-28393	383	35	-	-	PUNCT
bracis-28393	383	36	45389	45389	NUM
bracis-28393	383	37	-	-	SYM
bracis-28393	383	38	2	2	NUM
bracis-28393	383	39	ebook	ebook	NOUN
bracis-28393	383	40	packages	package	NOUN
bracis-28393	383	41	:	:	PUNCT
bracis-28393	383	42	computer	computer	NOUN
bracis-28393	383	43	sciencecomputer	sciencecomputer	NOUN
bracis-28393	383	44	science	science	NOUN
bracis-28393	383	45	(	(	PUNCT
bracis-28393	383	46	r0	r0	NOUN
bracis-28393	383	47	)	)	PUNCT
bracis-28393	383	48	share	share	VERB
bracis-28393	383	49	this	this	DET
bracis-28393	383	50	paper	paper	NOUN
bracis-28393	383	51	anyone	anyone	PRON
bracis-28393	383	52	you	you	PRON
bracis-28393	383	53	share	share	VERB
bracis-28393	383	54	the	the	DET
bracis-28393	383	55	following	follow	VERB
bracis-28393	383	56	link	link	NOUN
bracis-28393	383	57	with	with	ADP
bracis-28393	383	58	will	will	AUX
bracis-28393	383	59	be	be	AUX
bracis-28393	383	60	able	able	ADJ
bracis-28393	383	61	to	to	PART
bracis-28393	383	62	read	read	VERB
bracis-28393	383	63	this	this	DET
bracis-28393	383	64	content	content	NOUN
bracis-28393	383	65	:	:	PUNCT
bracis-28393	383	66	get	get	VERB
bracis-28393	383	67	shareable	shareable	ADJ
bracis-28393	383	68	linksorry	linksorry	NOUN
bracis-28393	383	69	,	,	PUNCT
bracis-28393	383	70	a	a	DET
bracis-28393	383	71	shareable	shareable	ADJ
bracis-28393	383	72	link	link	NOUN
bracis-28393	383	73	is	be	AUX
bracis-28393	383	74	not	not	PART
bracis-28393	383	75	currently	currently	ADV
bracis-28393	383	76	available	available	ADJ
bracis-28393	383	77	for	for	ADP
bracis-28393	383	78	this	this	DET
bracis-28393	383	79	article	article	NOUN
bracis-28393	383	80	.	.	PUNCT
bracis-28393	384	1	copy	copy	VERB
bracis-28393	384	2	shareable	shareable	ADJ
bracis-28393	384	3	link	link	NOUN
bracis-28393	384	4	to	to	PART
bracis-28393	384	5	clipboard	clipboard	NOUN
bracis-28393	384	6	provided	provide	VERB
bracis-28393	384	7	by	by	ADP
bracis-28393	384	8	the	the	DET
bracis-28393	384	9	springer	springer	NOUN
bracis-28393	384	10	nature	nature	PROPN
bracis-28393	384	11	sharedit	sharedit	PROPN
bracis-28393	384	12	content	content	NOUN
bracis-28393	384	13	-	-	PUNCT
bracis-28393	384	14	sharing	share	VERB
bracis-28393	384	15	initiative	initiative	NOUN
bracis-28393	384	16	keywords	keyword	NOUN
bracis-28393	384	17	de	de	X
bracis-28393	384	18	novo	novo	NOUN
bracis-28393	384	19	drug	drug	NOUN
bracis-28393	384	20	design	design	PROPN
bracis-28393	384	21	hierarchical	hierarchical	ADJ
bracis-28393	384	22	multi	multi	ADJ
bracis-28393	384	23	-	-	ADJ
bracis-28393	384	24	label	label	ADJ
bracis-28393	384	25	classification	classification	NOUN
bracis-28393	384	26	constructive	constructive	ADJ
bracis-28393	384	27	machine	machine	NOUN
bracis-28393	384	28	learning	learning	NOUN
bracis-28393	384	29	publish	publish	VERB
bracis-28393	384	30	with	with	ADP
bracis-28393	384	31	us	us	PROPN
bracis-28393	384	32	policies	policy	NOUN
bracis-28393	384	33	and	and	CCONJ
bracis-28393	384	34	ethics	ethic	NOUN
bracis-28393	384	35	profiles	profile	NOUN
bracis-28393	384	36	ricardo	ricardo	PROPN
bracis-28393	384	37	cerri	cerri	PROPN
bracis-28393	384	38	view	view	PROPN
bracis-28393	384	39	author	author	NOUN
bracis-28393	384	40	profile	profile	NOUN
bracis-28393	384	41	search	search	NOUN
bracis-28393	384	42	search	search	NOUN
bracis-28393	384	43	by	by	ADP
bracis-28393	384	44	keyword	keyword	NOUN
bracis-28393	384	45	or	or	CCONJ
bracis-28393	384	46	author	author	NOUN
bracis-28393	384	47	search	search	NOUN
bracis-28393	384	48	navigation	navigation	NOUN
bracis-28393	384	49	find	find	VERB
bracis-28393	384	50	a	a	DET
bracis-28393	384	51	journal	journal	NOUN
bracis-28393	384	52	publish	publish	VERB
bracis-28393	384	53	with	with	ADP
bracis-28393	384	54	us	we	PRON
bracis-28393	384	55	track	track	VERB
bracis-28393	384	56	your	your	PRON
bracis-28393	384	57	research	research	NOUN
bracis-28393	384	58	discover	discover	VERB
bracis-28393	384	59	content	content	NOUN
bracis-28393	384	60	journals	journal	NOUN
bracis-28393	384	61	a	a	DET
bracis-28393	384	62	-	-	PUNCT
bracis-28393	384	63	z	z	NOUN
bracis-28393	384	64	books	book	NOUN
bracis-28393	384	65	a	a	DET
bracis-28393	384	66	-	-	PUNCT
bracis-28393	384	67	z	z	NOUN
bracis-28393	384	68	publish	publish	NOUN
bracis-28393	384	69	with	with	ADP
bracis-28393	384	70	us	us	PROPN
bracis-28393	384	71	journal	journal	PROPN
bracis-28393	384	72	finder	finder	PROPN
bracis-28393	384	73	publish	publish	VERB
bracis-28393	384	74	your	your	PRON
bracis-28393	384	75	research	research	NOUN
bracis-28393	384	76	language	language	NOUN
bracis-28393	384	77	editing	edit	VERB
bracis-28393	384	78	open	open	ADJ
bracis-28393	384	79	access	access	NOUN
bracis-28393	384	80	publishing	publishing	NOUN
bracis-28393	384	81	products	product	NOUN
bracis-28393	384	82	and	and	CCONJ
bracis-28393	384	83	services	service	NOUN
bracis-28393	384	84	our	our	PRON
bracis-28393	384	85	products	product	NOUN
bracis-28393	384	86	librarians	librarian	VERB
bracis-28393	384	87	societies	society	NOUN
bracis-28393	384	88	partners	partner	NOUN
bracis-28393	384	89	and	and	CCONJ
bracis-28393	384	90	advertisers	advertiser	NOUN
bracis-28393	384	91	our	our	PRON
bracis-28393	384	92	brands	brand	NOUN
bracis-28393	384	93	springer	springer	NOUN
bracis-28393	384	94	nature	nature	PROPN
bracis-28393	384	95	portfolio	portfolio	PROPN
bracis-28393	384	96	bmc	bmc	PROPN
bracis-28393	384	97	palgrave	palgrave	PROPN
bracis-28393	384	98	macmillan	macmillan	PROPN
bracis-28393	384	99	apress	apress	PROPN
bracis-28393	384	100	discover	discover	VERB
bracis-28393	384	101	your	your	PRON
bracis-28393	384	102	privacy	privacy	NOUN
bracis-28393	384	103	choices	choice	NOUN
bracis-28393	384	104	/	/	SYM
bracis-28393	384	105	manage	manage	NOUN
bracis-28393	384	106	cookies	cookie	NOUN
bracis-28393	384	107	your	your	PRON
bracis-28393	384	108	us	us	PROPN
bracis-28393	385	1	state	state	NOUN
bracis-28393	385	2	privacy	privacy	NOUN
bracis-28393	385	3	rights	right	NOUN
bracis-28393	385	4	accessibility	accessibility	NOUN
bracis-28393	385	5	statement	statement	NOUN
bracis-28393	385	6	terms	term	NOUN
bracis-28393	385	7	and	and	CCONJ
bracis-28393	385	8	conditions	condition	NOUN
bracis-28393	385	9	privacy	privacy	NOUN
bracis-28393	385	10	policy	policy	NOUN
bracis-28393	385	11	help	help	NOUN
bracis-28393	385	12	and	and	CCONJ
bracis-28393	385	13	support	support	VERB
bracis-28393	385	14	legal	legal	ADJ
bracis-28393	385	15	notice	notice	NOUN
bracis-28393	385	16	cancel	cancel	VERB
bracis-28393	385	17	contracts	contract	NOUN
bracis-28393	385	18	here	here	ADV
bracis-28393	385	19	129.74.145.123	129.74.145.123	NUM
bracis-28393	385	20	hesburgh	hesburgh	PROPN
bracis-28393	385	21	library	library	PROPN
bracis-28393	385	22	er	er	INTJ
bracis-28393	385	23	unit	unit	NOUN
bracis-28393	385	24	(	(	PUNCT
bracis-28393	385	25	3005732405	3005732405	NUM
bracis-28393	385	26	)	)	PUNCT
bracis-28393	385	27	northeast	northeast	ADJ
bracis-28393	385	28	research	research	NOUN
bracis-28393	385	29	libraries	library	NOUN
bracis-28393	385	30	(	(	PUNCT
bracis-28393	385	31	nerl	nerl	PROPN
bracis-28393	385	32	)	)	PUNCT
bracis-28393	385	33	(	(	PUNCT
bracis-28393	385	34	8200828607	8200828607	NUM
bracis-28393	385	35	)	)	PUNCT
bracis-28393	385	36	nerl	nerl	VERB
bracis-28393	385	37	ta	ta	X
bracis-28393	385	38	account	account	NOUN
bracis-28393	385	39	(	(	PUNCT
bracis-28393	385	40	3006206169	3006206169	NUM
bracis-28393	385	41	)	)	PUNCT
bracis-28393	385	42	university	university	NOUN
bracis-28393	385	43	of	of	ADP
bracis-28393	385	44	notre	notre	PROPN
bracis-28393	385	45	dame	dame	PROPN
bracis-28393	385	46	hesburgh	hesburgh	PROPN
bracis-28393	385	47	library	library	NOUN
bracis-28393	385	48	(	(	PUNCT
bracis-28393	385	49	3000184373	3000184373	NUM
bracis-28393	385	50	)	)	PUNCT
bracis-28393	386	1	©	©	ADP
bracis-28393	386	2	2025	2025	NUM
bracis-28393	386	3	springer	springer	NOUN
bracis-28393	386	4	nature	nature	NOUN