id	sid	tid	token	lemma	pos
cet-15421	1	1	doi	doi	NOUN
cet-15421	1	2	:	:	PUNCT
cet-15421	1	3	10.3303	10.3303	NUM
cet-15421	1	4	/	/	SYM
cet-15421	1	5	cet25117171	cet25117171	NOUN
cet-15421	1	6	paper	paper	NOUN
cet-15421	1	7	received	receive	VERB
cet-15421	1	8	:	:	PUNCT
cet-15421	1	9	5	5	NUM
cet-15421	1	10	january	january	NOUN
cet-15421	1	11	2025	2025	NUM
cet-15421	1	12	;	;	PUNCT
cet-15421	1	13	revised	revise	VERB
cet-15421	1	14	:	:	PUNCT
cet-15421	1	15	3	3	NUM
cet-15421	1	16	february	february	NOUN
cet-15421	1	17	2025	2025	NUM
cet-15421	1	18	;	;	PUNCT
cet-15421	1	19	accepted	accept	VERB
cet-15421	1	20	:	:	PUNCT
cet-15421	1	21	29	29	NUM
cet-15421	1	22	may	may	AUX
cet-15421	1	23	2025	2025	NUM
cet-15421	1	24	please	please	INTJ
cet-15421	1	25	cite	cite	VERB
cet-15421	1	26	this	this	DET
cet-15421	1	27	article	article	NOUN
cet-15421	1	28	as	as	ADP
cet-15421	1	29	:	:	PUNCT
cet-15421	1	30	theis	theis	PROPN
cet-15421	1	31	marchan	marchan	PROPN
cet-15421	1	32	g.c	g.c	PROPN
cet-15421	1	33	.	.	PROPN
cet-15421	1	34	,	,	PUNCT
cet-15421	1	35	naghshnejad	naghshnejad	PROPN
cet-15421	1	36	p.	p.	PROPN
cet-15421	1	37	,	,	PUNCT
cet-15421	1	38	okafor	okafor	PROPN
cet-15421	1	39	a.	a.	PROPN
cet-15421	1	40	,	,	PUNCT
cet-15421	1	41	romagnoli	romagnoli	PROPN
cet-15421	1	42	j.a	j.a	PROPN
cet-15421	1	43	.	.	PROPN
cet-15421	1	44	,	,	PUNCT
cet-15421	1	45	2025	2025	NUM
cet-15421	1	46	,	,	PUNCT
cet-15421	1	47	vae	vae	NOUN
cet-15421	1	48	-	-	PUNCT
cet-15421	1	49	assisted	assist	VERB
cet-15421	1	50	data	datum	NOUN
cet-15421	1	51	augmentation	augmentation	NOUN
cet-15421	1	52	for	for	ADP
cet-15421	1	53	improved	improve	VERB
cet-15421	1	54	molecular	molecular	ADJ
cet-15421	1	55	prediction	prediction	NOUN
cet-15421	1	56	with	with	ADP
cet-15421	1	57	graph	graph	NOUN
cet-15421	1	58	neural	neural	ADJ
cet-15421	1	59	networks	network	NOUN
cet-15421	1	60	(	(	PUNCT
cet-15421	1	61	gnns	gnns	NOUN
cet-15421	1	62	)	)	PUNCT
cet-15421	1	63	in	in	ADP
cet-15421	1	64	low	low	ADJ
cet-15421	1	65	-	-	PUNCT
cet-15421	1	66	data	data	NOUN
cet-15421	1	67	regimes	regime	NOUN
cet-15421	1	68	,	,	PUNCT
cet-15421	1	69	chemical	chemical	NOUN
cet-15421	1	70	engineering	engineering	NOUN
cet-15421	1	71	transactions	transaction	NOUN
cet-15421	1	72	,	,	PUNCT
cet-15421	1	73	117	117	NUM
cet-15421	1	74	,	,	PUNCT
cet-15421	1	75	1021	1021	NUM
cet-15421	1	76	-	-	SYM
cet-15421	1	77	1026	1026	NUM
cet-15421	1	78	doi:10.3303	doi:10.3303	NOUN
cet-15421	1	79	/	/	SYM
cet-15421	1	80	cet25117171	cet25117171	NOUN
cet-15421	1	81	chemical	chemical	NOUN
cet-15421	1	82	engineering	engineering	NOUN
cet-15421	1	83	transactions	transaction	NOUN
cet-15421	1	84	vol	vol	NOUN
cet-15421	1	85	.	.	PROPN
cet-15421	1	86	117	117	NUM
cet-15421	1	87	,	,	PUNCT
cet-15421	1	88	2025	2025	NUM
cet-15421	1	89	a	a	DET
cet-15421	1	90	publication	publication	NOUN
cet-15421	1	91	of	of	ADP
cet-15421	1	92	the	the	DET
cet-15421	1	93	italian	italian	ADJ
cet-15421	1	94	association	association	NOUN
cet-15421	1	95	of	of	ADP
cet-15421	1	96	chemical	chemical	PROPN
cet-15421	1	97	engineering	engineering	NOUN
cet-15421	1	98	online	online	ADV
cet-15421	1	99	at	at	ADP
cet-15421	1	100	www.cetjournal.it	www.cetjournal.it	PROPN
cet-15421	1	101	guest	guest	NOUN
cet-15421	1	102	editors	editor	NOUN
cet-15421	1	103	:	:	PUNCT
cet-15421	1	104	fabrizio	fabrizio	PROPN
cet-15421	1	105	bezzo	bezzo	PROPN
cet-15421	1	106	,	,	PUNCT
cet-15421	1	107	flavio	flavio	PROPN
cet-15421	1	108	manenti	manenti	PROPN
cet-15421	1	109	,	,	PUNCT
cet-15421	1	110	gabriele	gabriele	PROPN
cet-15421	1	111	pannocchia	pannocchia	PROPN
cet-15421	1	112	,	,	PUNCT
cet-15421	1	113	almerinda	almerinda	PROPN
cet-15421	1	114	di	di	PROPN
cet-15421	1	115	benedetto	benedetto	PROPN
cet-15421	1	116	copyright	copyright	PROPN
cet-15421	1	117	©	©	PROPN
cet-15421	1	118	2025	2025	NUM
cet-15421	1	119	,	,	PUNCT
cet-15421	1	120	aidic	aidic	ADJ
cet-15421	1	121	servizi	servizi	PROPN
cet-15421	1	122	s.r.l	s.r.l	NOUN
cet-15421	1	123	.	.	PUNCT
cet-15421	2	1	isbn	isbn	PROPN
cet-15421	2	2	979	979	NUM
cet-15421	2	3	-	-	SYM
cet-15421	2	4	12	12	NUM
cet-15421	2	5	-	-	PUNCT
cet-15421	2	6	81206	81206	NUM
cet-15421	2	7	-	-	SYM
cet-15421	2	8	17	17	NUM
cet-15421	2	9	-	-	SYM
cet-15421	2	10	5	5	NUM
cet-15421	2	11	;	;	PUNCT
cet-15421	2	12	issn	issn	PROPN
cet-15421	2	13	2283	2283	NUM
cet-15421	2	14	-	-	SYM
cet-15421	2	15	9216	9216	NUM
cet-15421	2	16	vae	vae	NOUN
cet-15421	2	17	-	-	PUNCT
cet-15421	2	18	assisted	assist	VERB
cet-15421	2	19	data	datum	NOUN
cet-15421	2	20	augmentation	augmentation	NOUN
cet-15421	2	21	for	for	ADP
cet-15421	2	22	improved	improve	VERB
cet-15421	2	23	molecular	molecular	ADJ
cet-15421	2	24	prediction	prediction	NOUN
cet-15421	2	25	with	with	ADP
cet-15421	2	26	graph	graph	NOUN
cet-15421	2	27	neural	neural	ADJ
cet-15421	2	28	networks	network	NOUN
cet-15421	2	29	(	(	PUNCT
cet-15421	2	30	gnns	gnns	NOUN
cet-15421	2	31	)	)	PUNCT
cet-15421	2	32	in	in	ADP
cet-15421	2	33	low	low	ADJ
cet-15421	2	34	-	-	PUNCT
cet-15421	2	35	data	data	NOUN
cet-15421	2	36	regimes	regime	NOUN
cet-15421	2	37	gabriela	gabriela	PROPN
cet-15421	2	38	c.	c.	PROPN
cet-15421	2	39	theis	theis	PROPN
cet-15421	2	40	marchan	marchan	PROPN
cet-15421	2	41	,	,	PUNCT
cet-15421	2	42	pegah	pegah	PROPN
cet-15421	2	43	naghshnejad	naghshnejad	PROPN
cet-15421	2	44	,	,	PUNCT
cet-15421	2	45	andrew	andrew	PROPN
cet-15421	2	46	okafor	okafor	PROPN
cet-15421	2	47	,	,	PUNCT
cet-15421	2	48	josé	josé	PROPN
cet-15421	2	49	a.	a.	PROPN
cet-15421	2	50	romagnoli	romagnoli	PROPN
cet-15421	2	51	*	*	PROPN
cet-15421	2	52	department	department	PROPN
cet-15421	2	53	of	of	ADP
cet-15421	2	54	chemical	chemical	PROPN
cet-15421	2	55	engineering	engineering	PROPN
cet-15421	2	56	,	,	PUNCT
cet-15421	2	57	louisiana	louisiana	PROPN
cet-15421	2	58	state	state	PROPN
cet-15421	2	59	university	university	PROPN
cet-15421	2	60	,	,	PUNCT
cet-15421	2	61	baton	baton	NOUN
cet-15421	2	62	rouge	rouge	NOUN
cet-15421	2	63	,	,	PUNCT
cet-15421	2	64	la	la	PROPN
cet-15421	2	65	70803	70803	NUM
cet-15421	2	66	.	.	PUNCT
cet-15421	3	1	jose@lsu.edu	jose@lsu.edu	NOUN
cet-15421	3	2	this	this	DET
cet-15421	3	3	study	study	NOUN
cet-15421	3	4	presents	present	VERB
cet-15421	3	5	a	a	DET
cet-15421	3	6	novel	novel	ADJ
cet-15421	3	7	approach	approach	NOUN
cet-15421	3	8	to	to	ADP
cet-15421	3	9	enhancing	enhance	VERB
cet-15421	3	10	molecular	molecular	ADJ
cet-15421	3	11	property	property	NOUN
cet-15421	3	12	prediction	prediction	NOUN
cet-15421	3	13	through	through	ADP
cet-15421	3	14	variational	variational	ADJ
cet-15421	3	15	autoencoder	autoencoder	NOUN
cet-15421	3	16	(	(	PUNCT
cet-15421	3	17	vae)-assisted	vae)-assiste	VERB
cet-15421	3	18	data	data	NOUN
cet-15421	3	19	augmentation	augmentation	NOUN
cet-15421	3	20	in	in	ADP
cet-15421	3	21	low	low	ADJ
cet-15421	3	22	-	-	PUNCT
cet-15421	3	23	data	data	NOUN
cet-15421	3	24	regimes	regime	NOUN
cet-15421	3	25	.	.	PUNCT
cet-15421	4	1	the	the	DET
cet-15421	4	2	methodology	methodology	NOUN
cet-15421	4	3	combines	combine	VERB
cet-15421	4	4	graph	graph	NOUN
cet-15421	4	5	neural	neural	ADJ
cet-15421	4	6	networks	network	NOUN
cet-15421	4	7	(	(	PUNCT
cet-15421	4	8	gnns	gnns	NOUN
cet-15421	4	9	)	)	PUNCT
cet-15421	4	10	with	with	ADP
cet-15421	4	11	vaes	vaes	NOUN
cet-15421	4	12	to	to	PART
cet-15421	4	13	improve	improve	VERB
cet-15421	4	14	predictive	predictive	ADJ
cet-15421	4	15	accuracy	accuracy	NOUN
cet-15421	4	16	on	on	ADP
cet-15421	4	17	molecular	molecular	ADJ
cet-15421	4	18	datasets	dataset	NOUN
cet-15421	4	19	from	from	ADP
cet-15421	4	20	moleculenet	moleculenet	PROPN
cet-15421	4	21	,	,	PUNCT
cet-15421	4	22	specifically	specifically	ADV
cet-15421	4	23	esol	esol	VERB
cet-15421	4	24	(	(	PUNCT
cet-15421	4	25	water	water	NOUN
cet-15421	4	26	solubility	solubility	NOUN
cet-15421	4	27	)	)	PUNCT
cet-15421	4	28	and	and	CCONJ
cet-15421	4	29	freesolv	freesolv	ADJ
cet-15421	4	30	(	(	PUNCT
cet-15421	4	31	hydration	hydration	NOUN
cet-15421	4	32	-	-	PUNCT
cet-15421	4	33	free	free	ADJ
cet-15421	4	34	energy	energy	NOUN
cet-15421	4	35	)	)	PUNCT
cet-15421	4	36	.	.	PUNCT
cet-15421	5	1	by	by	ADP
cet-15421	5	2	generating	generate	VERB
cet-15421	5	3	chemically	chemically	ADV
cet-15421	5	4	valid	valid	ADJ
cet-15421	5	5	molecules	molecule	NOUN
cet-15421	5	6	that	that	PRON
cet-15421	5	7	align	align	VERB
cet-15421	5	8	with	with	ADP
cet-15421	5	9	the	the	DET
cet-15421	5	10	original	original	ADJ
cet-15421	5	11	dataset	dataset	NOUN
cet-15421	5	12	's	's	PART
cet-15421	5	13	chemical	chemical	NOUN
cet-15421	5	14	space	space	NOUN
cet-15421	5	15	,	,	PUNCT
cet-15421	5	16	the	the	DET
cet-15421	5	17	approach	approach	NOUN
cet-15421	5	18	enhances	enhance	VERB
cet-15421	5	19	model	model	NOUN
cet-15421	5	20	performance	performance	NOUN
cet-15421	5	21	,	,	PUNCT
cet-15421	5	22	particularly	particularly	ADV
cet-15421	5	23	for	for	ADP
cet-15421	5	24	graph	graph	NOUN
cet-15421	5	25	attention	attention	NOUN
cet-15421	5	26	networks	network	NOUN
cet-15421	5	27	(	(	PUNCT
cet-15421	5	28	gats	gat	NOUN
cet-15421	5	29	)	)	PUNCT
cet-15421	5	30	.	.	PUNCT
cet-15421	6	1	results	result	NOUN
cet-15421	6	2	show	show	VERB
cet-15421	6	3	significant	significant	ADJ
cet-15421	6	4	improvements	improvement	NOUN
cet-15421	6	5	in	in	ADP
cet-15421	6	6	prediction	prediction	NOUN
cet-15421	6	7	accuracy	accuracy	NOUN
cet-15421	6	8	,	,	PUNCT
cet-15421	6	9	with	with	ADP
cet-15421	6	10	gat	gat	NOUN
cet-15421	6	11	models	model	NOUN
cet-15421	6	12	demonstrating	demonstrate	VERB
cet-15421	6	13	increased	increase	VERB
cet-15421	6	14	r²	r²	NOUN
cet-15421	6	15	values	value	NOUN
cet-15421	6	16	from	from	ADP
cet-15421	6	17	0.879	0.879	NUM
cet-15421	6	18	to	to	ADP
cet-15421	6	19	0.918	0.918	NUM
cet-15421	6	20	for	for	ADP
cet-15421	6	21	freesolv	freesolv	ADJ
cet-15421	6	22	and	and	CCONJ
cet-15421	6	23	0.873	0.873	NUM
cet-15421	6	24	to	to	ADP
cet-15421	6	25	0.885	0.885	NUM
cet-15421	6	26	for	for	ADP
cet-15421	6	27	esol	esol	NOUN
cet-15421	6	28	when	when	SCONJ
cet-15421	6	29	trained	train	VERB
cet-15421	6	30	on	on	ADP
cet-15421	6	31	augmented	augment	VERB
cet-15421	6	32	datasets	dataset	NOUN
cet-15421	6	33	.	.	PUNCT
cet-15421	7	1	the	the	DET
cet-15421	7	2	study	study	NOUN
cet-15421	7	3	validates	validate	VERB
cet-15421	7	4	the	the	DET
cet-15421	7	5	effectiveness	effectiveness	NOUN
cet-15421	7	6	of	of	ADP
cet-15421	7	7	vae	vae	NOUN
cet-15421	7	8	-	-	PUNCT
cet-15421	7	9	generated	generate	VERB
cet-15421	7	10	molecules	molecule	NOUN
cet-15421	7	11	through	through	ADP
cet-15421	7	12	chemical	chemical	ADJ
cet-15421	7	13	space	space	NOUN
cet-15421	7	14	analysis	analysis	NOUN
cet-15421	7	15	and	and	CCONJ
cet-15421	7	16	property	property	NOUN
cet-15421	7	17	distribution	distribution	NOUN
cet-15421	7	18	comparisons	comparison	NOUN
cet-15421	7	19	,	,	PUNCT
cet-15421	7	20	offering	offer	VERB
cet-15421	7	21	a	a	DET
cet-15421	7	22	promising	promising	ADJ
cet-15421	7	23	solution	solution	NOUN
cet-15421	7	24	for	for	ADP
cet-15421	7	25	molecular	molecular	ADJ
cet-15421	7	26	property	property	NOUN
cet-15421	7	27	prediction	prediction	NOUN
cet-15421	7	28	in	in	ADP
cet-15421	7	29	data	data	NOUN
cet-15421	7	30	-	-	PUNCT
cet-15421	7	31	limited	limit	VERB
cet-15421	7	32	scenarios	scenario	NOUN
cet-15421	7	33	.	.	PUNCT
cet-15421	8	1	1	1	X
cet-15421	8	2	.	.	X
cet-15421	8	3	introduction	introduction	NOUN
cet-15421	8	4	the	the	DET
cet-15421	8	5	accurate	accurate	ADJ
cet-15421	8	6	prediction	prediction	NOUN
cet-15421	8	7	of	of	ADP
cet-15421	8	8	molecular	molecular	ADJ
cet-15421	8	9	properties	property	NOUN
cet-15421	8	10	is	be	AUX
cet-15421	8	11	a	a	DET
cet-15421	8	12	longstanding	longstanding	ADJ
cet-15421	8	13	challenge	challenge	NOUN
cet-15421	8	14	in	in	ADP
cet-15421	8	15	computational	computational	ADJ
cet-15421	8	16	chemistry	chemistry	NOUN
cet-15421	8	17	and	and	CCONJ
cet-15421	8	18	materials	material	NOUN
cet-15421	8	19	science	science	NOUN
cet-15421	8	20	.	.	PUNCT
cet-15421	9	1	conventional	conventional	ADJ
cet-15421	9	2	machine	machine	NOUN
cet-15421	9	3	learning	learning	NOUN
cet-15421	9	4	(	(	PUNCT
cet-15421	9	5	ml	ml	NOUN
cet-15421	9	6	)	)	PUNCT
cet-15421	9	7	methods	method	NOUN
cet-15421	9	8	often	often	ADV
cet-15421	9	9	rely	rely	VERB
cet-15421	9	10	on	on	ADP
cet-15421	9	11	fixed	fix	VERB
cet-15421	9	12	feature	feature	NOUN
cet-15421	9	13	representations	representation	NOUN
cet-15421	9	14	,	,	PUNCT
cet-15421	9	15	such	such	ADJ
cet-15421	9	16	as	as	ADP
cet-15421	9	17	molecular	molecular	ADJ
cet-15421	9	18	descriptors	descriptor	NOUN
cet-15421	9	19	or	or	CCONJ
cet-15421	9	20	fingerprints	fingerprint	NOUN
cet-15421	9	21	,	,	PUNCT
cet-15421	9	22	which	which	PRON
cet-15421	9	23	fail	fail	VERB
cet-15421	9	24	to	to	PART
cet-15421	9	25	capture	capture	VERB
cet-15421	9	26	the	the	DET
cet-15421	9	27	full	full	ADJ
cet-15421	9	28	structural	structural	ADJ
cet-15421	9	29	and	and	CCONJ
cet-15421	9	30	relational	relational	ADJ
cet-15421	9	31	complexity	complexity	NOUN
cet-15421	9	32	of	of	ADP
cet-15421	9	33	molecules	molecule	NOUN
cet-15421	9	34	.	.	PUNCT
cet-15421	10	1	graph	graph	NOUN
cet-15421	10	2	neural	neural	ADJ
cet-15421	10	3	networks	network	NOUN
cet-15421	10	4	(	(	PUNCT
cet-15421	10	5	gnns	gnns	NOUN
cet-15421	10	6	)	)	PUNCT
cet-15421	10	7	have	have	AUX
cet-15421	10	8	revolutionized	revolutionize	VERB
cet-15421	10	9	the	the	DET
cet-15421	10	10	field	field	NOUN
cet-15421	10	11	by	by	ADP
cet-15421	10	12	treating	treat	VERB
cet-15421	10	13	molecules	molecule	NOUN
cet-15421	10	14	as	as	ADP
cet-15421	10	15	graphs	graph	NOUN
cet-15421	10	16	,	,	PUNCT
cet-15421	10	17	where	where	SCONJ
cet-15421	10	18	atoms	atom	NOUN
cet-15421	10	19	are	be	AUX
cet-15421	10	20	nodes	node	NOUN
cet-15421	10	21	and	and	CCONJ
cet-15421	10	22	bonds	bond	NOUN
cet-15421	10	23	are	be	AUX
cet-15421	10	24	edges	edge	NOUN
cet-15421	10	25	(	(	PUNCT
cet-15421	10	26	zhang	zhang	X
cet-15421	10	27	et	et	PROPN
cet-15421	10	28	al	al	PROPN
cet-15421	10	29	.	.	PROPN
cet-15421	10	30	2019	2019	NUM
cet-15421	10	31	)	)	PUNCT
cet-15421	10	32	.	.	PUNCT
cet-15421	11	1	through	through	ADP
cet-15421	11	2	message	message	NOUN
cet-15421	11	3	-	-	PUNCT
cet-15421	11	4	passing	pass	VERB
cet-15421	11	5	frameworks	framework	NOUN
cet-15421	11	6	,	,	PUNCT
cet-15421	11	7	gnns	gnn	NOUN
cet-15421	11	8	,	,	PUNCT
cet-15421	11	9	such	such	ADJ
cet-15421	11	10	as	as	ADP
cet-15421	11	11	graph	graph	NOUN
cet-15421	11	12	convolutional	convolutional	ADJ
cet-15421	11	13	networks	network	NOUN
cet-15421	11	14	(	(	PUNCT
cet-15421	11	15	gcns	gcns	PROPN
cet-15421	11	16	)	)	PUNCT
cet-15421	11	17	(	(	PUNCT
cet-15421	11	18	kipf	kipf	ADJ
cet-15421	11	19	and	and	CCONJ
cet-15421	11	20	welling	well	VERB
cet-15421	11	21	2016	2016	NUM
cet-15421	11	22	)	)	PUNCT
cet-15421	11	23	and	and	CCONJ
cet-15421	11	24	graph	graph	VERB
cet-15421	11	25	attention	attention	NOUN
cet-15421	11	26	networks	network	NOUN
cet-15421	11	27	(	(	PUNCT
cet-15421	11	28	gats	gat	NOUN
cet-15421	11	29	)	)	PUNCT
cet-15421	11	30	(	(	PUNCT
cet-15421	11	31	velickovic	velickovic	NOUN
cet-15421	11	32	et	et	PROPN
cet-15421	11	33	al	al	PROPN
cet-15421	11	34	.	.	PROPN
cet-15421	11	35	2017	2017	NUM
cet-15421	11	36	)	)	PUNCT
cet-15421	11	37	,	,	PUNCT
cet-15421	11	38	iteratively	iteratively	ADV
cet-15421	11	39	aggregate	aggregate	VERB
cet-15421	11	40	and	and	CCONJ
cet-15421	11	41	update	update	VERB
cet-15421	11	42	node	node	ADJ
cet-15421	11	43	features	feature	NOUN
cet-15421	11	44	,	,	PUNCT
cet-15421	11	45	enabling	enable	VERB
cet-15421	11	46	the	the	DET
cet-15421	11	47	extraction	extraction	NOUN
cet-15421	11	48	of	of	ADP
cet-15421	11	49	both	both	CCONJ
cet-15421	11	50	local	local	ADJ
cet-15421	11	51	and	and	CCONJ
cet-15421	11	52	global	global	ADJ
cet-15421	11	53	molecular	molecular	ADJ
cet-15421	11	54	properties	property	NOUN
cet-15421	11	55	.	.	PUNCT
cet-15421	12	1	while	while	SCONJ
cet-15421	12	2	gnns	gnns	ADJ
cet-15421	12	3	outperform	outperform	VERB
cet-15421	12	4	traditional	traditional	ADJ
cet-15421	12	5	ml	ml	NOUN
cet-15421	12	6	methods	method	NOUN
cet-15421	12	7	in	in	ADP
cet-15421	12	8	various	various	ADJ
cet-15421	12	9	applications	application	NOUN
cet-15421	12	10	,	,	PUNCT
cet-15421	12	11	including	include	VERB
cet-15421	12	12	the	the	DET
cet-15421	12	13	prediction	prediction	NOUN
cet-15421	12	14	of	of	ADP
cet-15421	12	15	ion	ion	NOUN
cet-15421	12	16	activity	activity	NOUN
cet-15421	12	17	coefficients	coefficient	NOUN
cet-15421	12	18	in	in	ADP
cet-15421	12	19	ion	ion	NOUN
cet-15421	12	20	exchange	exchange	NOUN
cet-15421	12	21	membranes	membrane	NOUN
cet-15421	12	22	and	and	CCONJ
cet-15421	12	23	virtual	virtual	ADJ
cet-15421	12	24	screening(naghshnejad	screening(naghshnejad	PROPN
cet-15421	12	25	et	et	PROPN
cet-15421	12	26	al	al	PROPN
cet-15421	12	27	.	.	PROPN
cet-15421	12	28	2024	2024	NUM
cet-15421	12	29	)	)	PUNCT
cet-15421	12	30	,	,	PUNCT
cet-15421	12	31	their	their	PRON
cet-15421	12	32	performance	performance	NOUN
cet-15421	12	33	is	be	AUX
cet-15421	12	34	often	often	ADV
cet-15421	12	35	hindered	hinder	VERB
cet-15421	12	36	in	in	ADP
cet-15421	12	37	low	low	ADJ
cet-15421	12	38	-	-	PUNCT
cet-15421	12	39	data	data	NOUN
cet-15421	12	40	regimes	regime	NOUN
cet-15421	12	41	.	.	PUNCT
cet-15421	13	1	molecular	molecular	ADJ
cet-15421	13	2	datasets	dataset	NOUN
cet-15421	13	3	are	be	AUX
cet-15421	13	4	inherently	inherently	ADV
cet-15421	13	5	limited	limited	ADJ
cet-15421	13	6	,	,	PUNCT
cet-15421	13	7	as	as	SCONJ
cet-15421	13	8	experimental	experimental	ADJ
cet-15421	13	9	measurements	measurement	NOUN
cet-15421	13	10	and	and	CCONJ
cet-15421	13	11	quantum	quantum	NOUN
cet-15421	13	12	chemical	chemical	NOUN
cet-15421	13	13	simulations	simulation	NOUN
cet-15421	13	14	are	be	AUX
cet-15421	13	15	resource	resource	NOUN
cet-15421	13	16	intensive	intensive	ADJ
cet-15421	13	17	.	.	PUNCT
cet-15421	14	1	many	many	ADJ
cet-15421	14	2	benchmarks	benchmark	NOUN
cet-15421	14	3	,	,	PUNCT
cet-15421	14	4	such	such	ADJ
cet-15421	14	5	as	as	ADP
cet-15421	14	6	moleculenet	moleculenet	ADJ
cet-15421	14	7	,	,	PUNCT
cet-15421	14	8	contain	contain	VERB
cet-15421	14	9	few	few	ADJ
cet-15421	14	10	labeled	label	VERB
cet-15421	14	11	molecules	molecule	NOUN
cet-15421	14	12	for	for	ADP
cet-15421	14	13	several	several	ADJ
cet-15421	14	14	properties	property	NOUN
cet-15421	14	15	,	,	PUNCT
cet-15421	14	16	leading	lead	VERB
cet-15421	14	17	to	to	ADP
cet-15421	14	18	overfitting	overfitte	VERB
cet-15421	14	19	and	and	CCONJ
cet-15421	14	20	reduced	reduced	ADJ
cet-15421	14	21	generalizability	generalizability	NOUN
cet-15421	14	22	in	in	ADP
cet-15421	14	23	gnn	gnn	PROPN
cet-15421	14	24	models	model	NOUN
cet-15421	14	25	.	.	PUNCT
cet-15421	15	1	to	to	PART
cet-15421	15	2	address	address	VERB
cet-15421	15	3	data	datum	NOUN
cet-15421	15	4	scarcity	scarcity	NOUN
cet-15421	15	5	,	,	PUNCT
cet-15421	15	6	researchers	researcher	NOUN
cet-15421	15	7	have	have	AUX
cet-15421	15	8	explored	explore	VERB
cet-15421	15	9	approaches	approach	NOUN
cet-15421	15	10	like	like	ADP
cet-15421	15	11	few	few	ADJ
cet-15421	15	12	-	-	PUNCT
cet-15421	15	13	shot	shot	NOUN
cet-15421	15	14	learning	learning	NOUN
cet-15421	15	15	,	,	PUNCT
cet-15421	15	16	transfer	transfer	NOUN
cet-15421	15	17	learning	learning	NOUN
cet-15421	15	18	,	,	PUNCT
cet-15421	15	19	and	and	CCONJ
cet-15421	15	20	the	the	DET
cet-15421	15	21	use	use	NOUN
cet-15421	15	22	of	of	ADP
cet-15421	15	23	synthetic	synthetic	ADJ
cet-15421	15	24	data	datum	NOUN
cet-15421	15	25	.	.	PUNCT
cet-15421	16	1	among	among	ADP
cet-15421	16	2	these	these	PRON
cet-15421	16	3	,	,	PUNCT
cet-15421	16	4	generative	generative	ADJ
cet-15421	16	5	models	model	NOUN
cet-15421	16	6	offer	offer	VERB
cet-15421	16	7	a	a	DET
cet-15421	16	8	promising	promising	ADJ
cet-15421	16	9	solution	solution	NOUN
cet-15421	16	10	by	by	ADP
cet-15421	16	11	directly	directly	ADV
cet-15421	16	12	increasing	increase	VERB
cet-15421	16	13	the	the	DET
cet-15421	16	14	volume	volume	NOUN
cet-15421	16	15	and	and	CCONJ
cet-15421	16	16	diversity	diversity	NOUN
cet-15421	16	17	of	of	ADP
cet-15421	16	18	training	training	NOUN
cet-15421	16	19	datasets	dataset	NOUN
cet-15421	16	20	.	.	PUNCT
cet-15421	17	1	variational	variational	ADJ
cet-15421	17	2	autoencoders	autoencoder	NOUN
cet-15421	17	3	(	(	PUNCT
cet-15421	17	4	vaes	vaes	X
cet-15421	17	5	)	)	PUNCT
cet-15421	17	6	have	have	AUX
cet-15421	17	7	gained	gain	VERB
cet-15421	17	8	attention	attention	NOUN
cet-15421	17	9	for	for	ADP
cet-15421	17	10	their	their	PRON
cet-15421	17	11	ability	ability	NOUN
cet-15421	17	12	to	to	PART
cet-15421	17	13	encode	encode	VERB
cet-15421	17	14	molecular	molecular	ADJ
cet-15421	17	15	structures	structure	NOUN
cet-15421	17	16	into	into	ADP
cet-15421	17	17	continuous	continuous	ADJ
cet-15421	17	18	latent	latent	NOUN
cet-15421	17	19	spaces	space	NOUN
cet-15421	17	20	and	and	CCONJ
cet-15421	17	21	generate	generate	VERB
cet-15421	17	22	chemically	chemically	ADV
cet-15421	17	23	valid	valid	ADJ
cet-15421	17	24	samples	sample	NOUN
cet-15421	17	25	.	.	PUNCT
cet-15421	18	1	recent	recent	ADJ
cet-15421	18	2	advancements	advancement	NOUN
cet-15421	18	3	,	,	PUNCT
cet-15421	18	4	such	such	ADJ
cet-15421	18	5	as	as	ADP
cet-15421	18	6	integrating	integrate	VERB
cet-15421	18	7	vaes	vaes	NOUN
cet-15421	18	8	with	with	ADP
cet-15421	18	9	selfies	selfie	NOUN
cet-15421	18	10	(	(	PUNCT
cet-15421	18	11	self	self	NOUN
cet-15421	18	12	-	-	PUNCT
cet-15421	18	13	referencing	reference	VERB
cet-15421	18	14	embedded	embed	VERB
cet-15421	18	15	strings	string	NOUN
cet-15421	18	16	)	)	PUNCT
cet-15421	18	17	(	(	PUNCT
cet-15421	18	18	ather	ather	NOUN
cet-15421	18	19	2024	2024	NUM
cet-15421	18	20	)	)	PUNCT
cet-15421	18	21	,	,	PUNCT
cet-15421	18	22	ensure	ensure	VERB
cet-15421	18	23	the	the	DET
cet-15421	18	24	chemical	chemical	ADJ
cet-15421	18	25	validity	validity	NOUN
cet-15421	18	26	of	of	ADP
cet-15421	18	27	generated	generate	VERB
cet-15421	18	28	molecules	molecule	NOUN
cet-15421	18	29	,	,	PUNCT
cet-15421	18	30	making	make	VERB
cet-15421	18	31	them	they	PRON
cet-15421	18	32	suitable	suitable	ADJ
cet-15421	18	33	for	for	ADP
cet-15421	18	34	augmenting	augment	VERB
cet-15421	18	35	training	training	NOUN
cet-15421	18	36	datasets	dataset	NOUN
cet-15421	18	37	in	in	ADP
cet-15421	18	38	molecular	molecular	ADJ
cet-15421	18	39	property	property	NOUN
cet-15421	18	40	prediction	prediction	NOUN
cet-15421	18	41	tasks.(nnadili	tasks.(nnadili	NOUN
cet-15421	18	42	et	et	NOUN
cet-15421	18	43	al	al	PROPN
cet-15421	18	44	.	.	PROPN
cet-15421	18	45	2024	2024	NUM
cet-15421	18	46	)	)	PUNCT
cet-15421	18	47	this	this	DET
cet-15421	18	48	study	study	NOUN
cet-15421	18	49	aims	aim	VERB
cet-15421	18	50	to	to	PART
cet-15421	18	51	combine	combine	VERB
cet-15421	18	52	vaes	vaes	NOUN
cet-15421	18	53	and	and	CCONJ
cet-15421	18	54	gnns	gnns	ADJ
cet-15421	18	55	to	to	PART
cet-15421	18	56	address	address	VERB
cet-15421	18	57	data	datum	NOUN
cet-15421	18	58	limitations	limitation	NOUN
cet-15421	18	59	in	in	ADP
cet-15421	18	60	molecular	molecular	ADJ
cet-15421	18	61	property	property	NOUN
cet-15421	18	62	prediction	prediction	NOUN
cet-15421	18	63	.	.	PUNCT
cet-15421	19	1	by	by	ADP
cet-15421	19	2	leveraging	leverage	VERB
cet-15421	19	3	synthetic	synthetic	ADJ
cet-15421	19	4	data	datum	NOUN
cet-15421	19	5	generated	generate	VERB
cet-15421	19	6	by	by	ADP
cet-15421	19	7	vaes	vaes	PROPN
cet-15421	19	8	,	,	PUNCT
cet-15421	19	9	this	this	DET
cet-15421	19	10	study	study	NOUN
cet-15421	19	11	aims	aim	VERB
cet-15421	19	12	to	to	PART
cet-15421	19	13	enhance	enhance	VERB
cet-15421	19	14	the	the	DET
cet-15421	19	15	generalization	generalization	NOUN
cet-15421	19	16	ability	ability	NOUN
cet-15421	19	17	and	and	CCONJ
cet-15421	19	18	1021	1021	NUM
cet-15421	19	19	robustness	robustness	NOUN
cet-15421	19	20	of	of	ADP
cet-15421	19	21	gnn	gnn	NOUN
cet-15421	19	22	models	model	NOUN
cet-15421	19	23	.	.	PUNCT
cet-15421	20	1	this	this	DET
cet-15421	20	2	framework	framework	NOUN
cet-15421	20	3	improves	improve	VERB
cet-15421	20	4	prediction	prediction	NOUN
cet-15421	20	5	accuracy	accuracy	NOUN
cet-15421	20	6	and	and	CCONJ
cet-15421	20	7	lays	lay	VERB
cet-15421	20	8	the	the	DET
cet-15421	20	9	groundwork	groundwork	NOUN
cet-15421	20	10	for	for	ADP
cet-15421	20	11	future	future	ADJ
cet-15421	20	12	advancements	advancement	NOUN
cet-15421	20	13	in	in	ADP
cet-15421	20	14	data	datum	NOUN
cet-15421	20	15	augmentation	augmentation	NOUN
cet-15421	20	16	and	and	CCONJ
cet-15421	20	17	graph	graph	NOUN
cet-15421	20	18	-	-	PUNCT
cet-15421	20	19	based	base	VERB
cet-15421	20	20	learning	learning	NOUN
cet-15421	20	21	in	in	ADP
cet-15421	20	22	molecular	molecular	ADJ
cet-15421	20	23	informatics	informatic	NOUN
cet-15421	20	24	.	.	PUNCT
cet-15421	21	1	2	2	X
cet-15421	21	2	.	.	X
cet-15421	21	3	methodology	methodology	NOUN
cet-15421	21	4	this	this	DET
cet-15421	21	5	study	study	NOUN
cet-15421	21	6	employs	employ	VERB
cet-15421	21	7	a	a	DET
cet-15421	21	8	multi	multi	ADJ
cet-15421	21	9	-	-	ADJ
cet-15421	21	10	step	step	ADJ
cet-15421	21	11	approach	approach	NOUN
cet-15421	21	12	to	to	PART
cet-15421	21	13	predict	predict	VERB
cet-15421	21	14	molecular	molecular	ADJ
cet-15421	21	15	properties	property	NOUN
cet-15421	21	16	using	use	VERB
cet-15421	21	17	graph	graph	NOUN
cet-15421	21	18	-	-	PUNCT
cet-15421	21	19	based	base	VERB
cet-15421	21	20	neural	neural	ADJ
cet-15421	21	21	networks	network	NOUN
cet-15421	21	22	augmented	augment	VERB
cet-15421	21	23	by	by	ADP
cet-15421	21	24	variational	variational	ADJ
cet-15421	21	25	autoencoders	autoencoder	NOUN
cet-15421	21	26	(	(	PUNCT
cet-15421	21	27	vaes	vaes	ADJ
cet-15421	21	28	)	)	PUNCT
cet-15421	21	29	for	for	ADP
cet-15421	21	30	data	data	NOUN
cet-15421	21	31	generation	generation	NOUN
cet-15421	21	32	.	.	PUNCT
cet-15421	22	1	the	the	DET
cet-15421	22	2	methodology	methodology	NOUN
cet-15421	22	3	comprises	comprise	VERB
cet-15421	22	4	three	three	NUM
cet-15421	22	5	main	main	ADJ
cet-15421	22	6	stages	stage	NOUN
cet-15421	22	7	:	:	PUNCT
cet-15421	22	8	data	datum	NOUN
cet-15421	22	9	preprocessing	preprocessing	NOUN
cet-15421	22	10	,	,	PUNCT
cet-15421	22	11	model	model	NOUN
cet-15421	22	12	architecture	architecture	NOUN
cet-15421	22	13	development	development	NOUN
cet-15421	22	14	,	,	PUNCT
cet-15421	22	15	and	and	CCONJ
cet-15421	22	16	training	training	NOUN
cet-15421	22	17	and	and	CCONJ
cet-15421	22	18	evaluation	evaluation	NOUN
cet-15421	22	19	.	.	PUNCT
cet-15421	23	1	the	the	DET
cet-15421	23	2	workflow	workflow	NOUN
cet-15421	23	3	illustrated	illustrate	VERB
cet-15421	23	4	in	in	ADP
cet-15421	23	5	figure	figure	NOUN
cet-15421	23	6	1	1	NUM
cet-15421	23	7	demonstrates	demonstrate	VERB
cet-15421	23	8	a	a	DET
cet-15421	23	9	comprehensive	comprehensive	ADJ
cet-15421	23	10	pipeline	pipeline	NOUN
cet-15421	23	11	that	that	PRON
cet-15421	23	12	integrates	integrate	VERB
cet-15421	23	13	data	datum	NOUN
cet-15421	23	14	augmentation	augmentation	NOUN
cet-15421	23	15	with	with	ADP
cet-15421	23	16	molecular	molecular	ADJ
cet-15421	23	17	property	property	NOUN
cet-15421	23	18	prediction	prediction	NOUN
cet-15421	23	19	.	.	PUNCT
cet-15421	24	1	the	the	DET
cet-15421	24	2	process	process	NOUN
cet-15421	24	3	begins	begin	VERB
cet-15421	24	4	with	with	ADP
cet-15421	24	5	the	the	DET
cet-15421	24	6	original	original	ADJ
cet-15421	24	7	dataset	dataset	NOUN
cet-15421	24	8	,	,	PUNCT
cet-15421	24	9	initially	initially	ADV
cet-15421	24	10	split	split	VERB
cet-15421	24	11	into	into	ADP
cet-15421	24	12	training	training	NOUN
cet-15421	24	13	and	and	CCONJ
cet-15421	24	14	test	test	NOUN
cet-15421	24	15	sets	set	NOUN
cet-15421	24	16	to	to	PART
cet-15421	24	17	ensure	ensure	VERB
cet-15421	24	18	proper	proper	ADJ
cet-15421	24	19	evaluation	evaluation	NOUN
cet-15421	24	20	of	of	ADP
cet-15421	24	21	the	the	DET
cet-15421	24	22	final	final	ADJ
cet-15421	24	23	model	model	NOUN
cet-15421	24	24	.	.	PUNCT
cet-15421	25	1	the	the	DET
cet-15421	25	2	training	training	NOUN
cet-15421	25	3	data	datum	NOUN
cet-15421	25	4	,	,	PUNCT
cet-15421	25	5	then	then	ADV
cet-15421	25	6	,	,	PUNCT
cet-15421	25	7	follows	follow	VERB
cet-15421	25	8	two	two	NUM
cet-15421	25	9	parallel	parallel	ADJ
cet-15421	25	10	paths	path	NOUN
cet-15421	25	11	,	,	PUNCT
cet-15421	25	12	the	the	DET
cet-15421	25	13	first	first	ADJ
cet-15421	25	14	being	be	AUX
cet-15421	25	15	the	the	DET
cet-15421	25	16	vaebased	vaebase	VERB
cet-15421	25	17	data	data	NOUN
cet-15421	25	18	generation	generation	NOUN
cet-15421	25	19	path	path	NOUN
cet-15421	25	20	.	.	PUNCT
cet-15421	26	1	in	in	ADP
cet-15421	26	2	this	this	DET
cet-15421	26	3	path	path	NOUN
cet-15421	26	4	,	,	PUNCT
cet-15421	26	5	the	the	DET
cet-15421	26	6	training	training	NOUN
cet-15421	26	7	data	data	NOUN
cet-15421	26	8	is	be	AUX
cet-15421	26	9	fed	feed	VERB
cet-15421	26	10	into	into	ADP
cet-15421	26	11	a	a	DET
cet-15421	26	12	variational	variational	ADJ
cet-15421	26	13	autoencoder	autoencoder	NOUN
cet-15421	26	14	(	(	PUNCT
cet-15421	26	15	vae	vae	PROPN
cet-15421	26	16	)	)	PUNCT
cet-15421	26	17	,	,	PUNCT
cet-15421	26	18	where	where	SCONJ
cet-15421	26	19	the	the	DET
cet-15421	26	20	vae	vae	PROPN
cet-15421	26	21	's	's	PART
cet-15421	26	22	encoder	encoder	NOUN
cet-15421	26	23	compresses	compress	VERB
cet-15421	26	24	the	the	DET
cet-15421	26	25	molecular	molecular	ADJ
cet-15421	26	26	information	information	NOUN
cet-15421	26	27	into	into	ADP
cet-15421	26	28	a	a	DET
cet-15421	26	29	latent	latent	NOUN
cet-15421	26	30	space	space	NOUN
cet-15421	26	31	representation	representation	NOUN
cet-15421	26	32	.	.	PUNCT
cet-15421	27	1	the	the	DET
cet-15421	27	2	decoder	decoder	NOUN
cet-15421	27	3	then	then	ADV
cet-15421	27	4	reconstructs	reconstruct	VERB
cet-15421	27	5	molecular	molecular	ADJ
cet-15421	27	6	structures	structure	NOUN
cet-15421	27	7	from	from	ADP
cet-15421	27	8	this	this	DET
cet-15421	27	9	latent	latent	NOUN
cet-15421	27	10	space	space	NOUN
cet-15421	27	11	,	,	PUNCT
cet-15421	27	12	and	and	CCONJ
cet-15421	27	13	these	these	DET
cet-15421	27	14	generated	generate	VERB
cet-15421	27	15	molecules	molecule	NOUN
cet-15421	27	16	form	form	VERB
cet-15421	27	17	a	a	DET
cet-15421	27	18	new	new	ADJ
cet-15421	27	19	dataset	dataset	NOUN
cet-15421	27	20	that	that	PRON
cet-15421	27	21	supplements	supplement	VERB
cet-15421	27	22	the	the	DET
cet-15421	27	23	original	original	ADJ
cet-15421	27	24	training	training	NOUN
cet-15421	27	25	data	datum	NOUN
cet-15421	27	26	.	.	PUNCT
cet-15421	28	1	the	the	DET
cet-15421	28	2	second	second	ADJ
cet-15421	28	3	parallel	parallel	ADJ
cet-15421	28	4	path	path	NOUN
cet-15421	28	5	focuses	focus	VERB
cet-15421	28	6	on	on	ADP
cet-15421	28	7	initial	initial	ADJ
cet-15421	28	8	model	model	NOUN
cet-15421	28	9	development	development	NOUN
cet-15421	28	10	.	.	PUNCT
cet-15421	29	1	here	here	ADV
cet-15421	29	2	,	,	PUNCT
cet-15421	29	3	the	the	DET
cet-15421	29	4	training	training	NOUN
cet-15421	29	5	data	datum	NOUN
cet-15421	29	6	is	be	AUX
cet-15421	29	7	used	use	VERB
cet-15421	29	8	to	to	PART
cet-15421	29	9	pre	pre	VERB
cet-15421	29	10	-	-	VERB
cet-15421	29	11	train	train	VERB
cet-15421	29	12	a	a	DET
cet-15421	29	13	preliminary	preliminary	ADJ
cet-15421	29	14	graph	graph	NOUN
cet-15421	29	15	attention	attention	NOUN
cet-15421	29	16	network	network	NOUN
cet-15421	29	17	(	(	PUNCT
cet-15421	29	18	gat	gat	NOUN
cet-15421	29	19	)	)	PUNCT
cet-15421	29	20	.	.	PUNCT
cet-15421	30	1	this	this	DET
cet-15421	30	2	pre	pre	ADJ
cet-15421	30	3	-	-	ADJ
cet-15421	30	4	trained	trained	ADJ
cet-15421	30	5	model	model	NOUN
cet-15421	30	6	is	be	AUX
cet-15421	30	7	then	then	ADV
cet-15421	30	8	used	use	VERB
cet-15421	30	9	to	to	PART
cet-15421	30	10	predict	predict	VERB
cet-15421	30	11	molecular	molecular	ADJ
cet-15421	30	12	properties	property	NOUN
cet-15421	30	13	for	for	ADP
cet-15421	30	14	the	the	DET
cet-15421	30	15	new	new	ADJ
cet-15421	30	16	molecules	molecule	NOUN
cet-15421	30	17	generated	generate	VERB
cet-15421	30	18	by	by	ADP
cet-15421	30	19	the	the	DET
cet-15421	30	20	vae	vae	PROPN
cet-15421	30	21	,	,	PUNCT
cet-15421	30	22	ensuring	ensure	VERB
cet-15421	30	23	that	that	SCONJ
cet-15421	30	24	the	the	DET
cet-15421	30	25	augmented	augment	VERB
cet-15421	30	26	dataset	dataset	NOUN
cet-15421	30	27	includes	include	VERB
cet-15421	30	28	structural	structural	ADJ
cet-15421	30	29	information	information	NOUN
cet-15421	30	30	and	and	CCONJ
cet-15421	30	31	predicted	predict	VERB
cet-15421	30	32	properties	property	NOUN
cet-15421	30	33	for	for	ADP
cet-15421	30	34	the	the	DET
cet-15421	30	35	synthetic	synthetic	ADJ
cet-15421	30	36	molecules	molecule	NOUN
cet-15421	30	37	.	.	PUNCT
cet-15421	31	1	this	this	DET
cet-15421	31	2	critical	critical	ADJ
cet-15421	31	3	step	step	NOUN
cet-15421	31	4	helps	help	VERB
cet-15421	31	5	maintain	maintain	VERB
cet-15421	31	6	property	property	NOUN
cet-15421	31	7	prediction	prediction	NOUN
cet-15421	31	8	consistency	consistency	NOUN
cet-15421	31	9	across	across	ADP
cet-15421	31	10	original	original	ADJ
cet-15421	31	11	and	and	CCONJ
cet-15421	31	12	generated	generate	VERB
cet-15421	31	13	molecular	molecular	ADJ
cet-15421	31	14	data	datum	NOUN
cet-15421	31	15	.	.	PUNCT
cet-15421	32	1	after	after	ADP
cet-15421	32	2	obtaining	obtain	VERB
cet-15421	32	3	property	property	NOUN
cet-15421	32	4	predictions	prediction	NOUN
cet-15421	32	5	for	for	ADP
cet-15421	32	6	the	the	DET
cet-15421	32	7	vae	vae	PROPN
cet-15421	32	8	-	-	PUNCT
cet-15421	32	9	generated	generate	VERB
cet-15421	32	10	molecules	molecule	NOUN
cet-15421	32	11	,	,	PUNCT
cet-15421	32	12	the	the	DET
cet-15421	32	13	augmented	augment	VERB
cet-15421	32	14	dataset	dataset	NOUN
cet-15421	32	15	combines	combine	VERB
cet-15421	32	16	these	these	DET
cet-15421	32	17	molecules	molecule	NOUN
cet-15421	32	18	with	with	ADP
cet-15421	32	19	their	their	PRON
cet-15421	32	20	predicted	predict	VERB
cet-15421	32	21	properties	property	NOUN
cet-15421	32	22	alongside	alongside	ADP
cet-15421	32	23	the	the	DET
cet-15421	32	24	original	original	ADJ
cet-15421	32	25	training	training	NOUN
cet-15421	32	26	data	datum	NOUN
cet-15421	32	27	.	.	PUNCT
cet-15421	33	1	this	this	DET
cet-15421	33	2	comprehensive	comprehensive	ADJ
cet-15421	33	3	dataset	dataset	NOUN
cet-15421	33	4	is	be	AUX
cet-15421	33	5	then	then	ADV
cet-15421	33	6	used	use	VERB
cet-15421	33	7	to	to	PART
cet-15421	33	8	train	train	VERB
cet-15421	33	9	the	the	DET
cet-15421	33	10	final	final	ADJ
cet-15421	33	11	gat	gat	NOUN
cet-15421	33	12	model	model	NOUN
cet-15421	33	13	for	for	ADP
cet-15421	33	14	molecular	molecular	ADJ
cet-15421	33	15	property	property	NOUN
cet-15421	33	16	prediction	prediction	NOUN
cet-15421	33	17	.	.	PUNCT
cet-15421	34	1	the	the	DET
cet-15421	34	2	final	final	ADJ
cet-15421	34	3	model	model	NOUN
cet-15421	34	4	's	's	PART
cet-15421	34	5	performance	performance	NOUN
cet-15421	34	6	is	be	AUX
cet-15421	34	7	evaluated	evaluate	VERB
cet-15421	34	8	using	use	VERB
cet-15421	34	9	the	the	DET
cet-15421	34	10	previously	previously	ADV
cet-15421	34	11	set	set	VERB
cet-15421	34	12	-	-	PUNCT
cet-15421	34	13	aside	aside	ADP
cet-15421	34	14	test	test	NOUN
cet-15421	34	15	set	set	NOUN
cet-15421	34	16	,	,	PUNCT
cet-15421	34	17	kept	keep	VERB
cet-15421	34	18	separate	separate	ADJ
cet-15421	34	19	from	from	ADP
cet-15421	34	20	the	the	DET
cet-15421	34	21	training	training	NOUN
cet-15421	34	22	and	and	CCONJ
cet-15421	34	23	augmentation	augmentation	NOUN
cet-15421	34	24	processes	process	NOUN
cet-15421	34	25	to	to	PART
cet-15421	34	26	ensure	ensure	VERB
cet-15421	34	27	an	an	DET
cet-15421	34	28	unbiased	unbiased	ADJ
cet-15421	34	29	assessment	assessment	NOUN
cet-15421	34	30	of	of	ADP
cet-15421	34	31	the	the	DET
cet-15421	34	32	model	model	NOUN
cet-15421	34	33	's	's	PART
cet-15421	34	34	predictive	predictive	ADJ
cet-15421	34	35	capabilities	capability	NOUN
cet-15421	34	36	.	.	PUNCT
cet-15421	35	1	the	the	DET
cet-15421	35	2	green	green	PROPN
cet-15421	35	3	dashed	dash	VERB
cet-15421	35	4	boundary	boundary	NOUN
cet-15421	35	5	in	in	ADP
cet-15421	35	6	figure	figure	NOUN
cet-15421	35	7	1	1	NUM
cet-15421	35	8	encompasses	encompass	VERB
cet-15421	35	9	the	the	DET
cet-15421	35	10	data	datum	NOUN
cet-15421	35	11	augmentation	augmentation	NOUN
cet-15421	35	12	process	process	NOUN
cet-15421	35	13	,	,	PUNCT
cet-15421	35	14	highlighting	highlight	VERB
cet-15421	35	15	its	its	PRON
cet-15421	35	16	role	role	NOUN
cet-15421	35	17	as	as	ADP
cet-15421	35	18	a	a	DET
cet-15421	35	19	crucial	crucial	ADJ
cet-15421	35	20	intermediate	intermediate	NOUN
cet-15421	35	21	between	between	ADP
cet-15421	35	22	the	the	DET
cet-15421	35	23	original	original	ADJ
cet-15421	35	24	data	datum	NOUN
cet-15421	35	25	and	and	CCONJ
cet-15421	35	26	the	the	DET
cet-15421	35	27	final	final	ADJ
cet-15421	35	28	model	model	NOUN
cet-15421	35	29	development	development	NOUN
cet-15421	35	30	.	.	PUNCT
cet-15421	36	1	this	this	DET
cet-15421	36	2	augmentation	augmentation	NOUN
cet-15421	36	3	strategy	strategy	NOUN
cet-15421	36	4	addresses	address	VERB
cet-15421	36	5	common	common	ADJ
cet-15421	36	6	challenges	challenge	NOUN
cet-15421	36	7	in	in	ADP
cet-15421	36	8	molecular	molecular	ADJ
cet-15421	36	9	property	property	NOUN
cet-15421	36	10	prediction	prediction	NOUN
cet-15421	36	11	,	,	PUNCT
cet-15421	36	12	such	such	ADJ
cet-15421	36	13	as	as	ADP
cet-15421	36	14	limited	limited	ADJ
cet-15421	36	15	training	training	NOUN
cet-15421	36	16	data	datum	NOUN
cet-15421	36	17	and	and	CCONJ
cet-15421	36	18	chemical	chemical	NOUN
cet-15421	36	19	space	space	NOUN
cet-15421	36	20	coverage	coverage	NOUN
cet-15421	36	21	,	,	PUNCT
cet-15421	36	22	by	by	ADP
cet-15421	36	23	effectively	effectively	ADV
cet-15421	36	24	expanding	expand	VERB
cet-15421	36	25	the	the	DET
cet-15421	36	26	training	training	NOUN
cet-15421	36	27	set	set	NOUN
cet-15421	36	28	while	while	SCONJ
cet-15421	36	29	maintaining	maintain	VERB
cet-15421	36	30	the	the	DET
cet-15421	36	31	integrity	integrity	NOUN
cet-15421	36	32	of	of	ADP
cet-15421	36	33	the	the	DET
cet-15421	36	34	test	test	NOUN
cet-15421	36	35	set	set	VERB
cet-15421	36	36	for	for	ADP
cet-15421	36	37	final	final	ADJ
cet-15421	36	38	model	model	NOUN
cet-15421	36	39	evaluation	evaluation	NOUN
cet-15421	36	40	.	.	PUNCT
cet-15421	37	1	figure	figure	NOUN
cet-15421	37	2	1	1	NUM
cet-15421	37	3	:	:	PUNCT
cet-15421	37	4	workflow	workflow	NOUN
cet-15421	37	5	for	for	ADP
cet-15421	37	6	vae	vae	NOUN
cet-15421	37	7	-	-	PUNCT
cet-15421	37	8	assisted	assist	VERB
cet-15421	37	9	data	datum	NOUN
cet-15421	37	10	augmentation	augmentation	NOUN
cet-15421	37	11	and	and	CCONJ
cet-15421	37	12	gnn	gnn	NOUN
cet-15421	37	13	-	-	PUNCT
cet-15421	37	14	based	base	VERB
cet-15421	37	15	molecular	molecular	ADJ
cet-15421	37	16	property	property	NOUN
cet-15421	37	17	prediction	prediction	NOUN
cet-15421	37	18	.	.	PUNCT
cet-15421	38	1	3	3	X
cet-15421	38	2	.	.	X
cet-15421	38	3	implementation	implementation	NOUN
cet-15421	38	4	the	the	DET
cet-15421	38	5	datasets	dataset	NOUN
cet-15421	38	6	used	use	VERB
cet-15421	38	7	in	in	ADP
cet-15421	38	8	this	this	DET
cet-15421	38	9	study	study	NOUN
cet-15421	38	10	were	be	AUX
cet-15421	38	11	sourced	source	VERB
cet-15421	38	12	from	from	ADP
cet-15421	38	13	moleculenet,(wu	moleculenet,(wu	PROPN
cet-15421	38	14	et	et	PROPN
cet-15421	38	15	al	al	PROPN
cet-15421	38	16	.	.	PROPN
cet-15421	38	17	2018	2018	NUM
cet-15421	38	18	)	)	PUNCT
cet-15421	38	19	a	a	DET
cet-15421	38	20	benchmark	benchmark	NOUN
cet-15421	38	21	platform	platform	NOUN
cet-15421	38	22	widely	widely	ADV
cet-15421	38	23	used	use	VERB
cet-15421	38	24	for	for	ADP
cet-15421	38	25	molecular	molecular	ADJ
cet-15421	38	26	machine	machine	NOUN
cet-15421	38	27	learning	learning	NOUN
cet-15421	38	28	.	.	PUNCT
cet-15421	39	1	the	the	DET
cet-15421	39	2	analysis	analysis	NOUN
cet-15421	39	3	was	be	AUX
cet-15421	39	4	conducted	conduct	VERB
cet-15421	39	5	on	on	ADP
cet-15421	39	6	two	two	NUM
cet-15421	39	7	datasets	dataset	NOUN
cet-15421	39	8	:	:	PUNCT
cet-15421	39	9	esol	esol	PROPN
cet-15421	39	10	,	,	PUNCT
cet-15421	39	11	which	which	PRON
cet-15421	39	12	predicts	predict	VERB
cet-15421	39	13	water	water	NOUN
cet-15421	39	14	solubility	solubility	NOUN
cet-15421	39	15	(	(	PUNCT
cet-15421	39	16	1128	1128	NUM
cet-15421	39	17	molecules	molecule	NOUN
cet-15421	39	18	)	)	PUNCT
cet-15421	39	19	,	,	PUNCT
cet-15421	39	20	and	and	CCONJ
cet-15421	39	21	freesolv	freesolv	ADJ
cet-15421	39	22	,	,	PUNCT
cet-15421	39	23	which	which	PRON
cet-15421	39	24	estimates	estimate	VERB
cet-15421	39	25	the	the	DET
cet-15421	39	26	free	free	ADJ
cet-15421	39	27	energy	energy	NOUN
cet-15421	39	28	of	of	ADP
cet-15421	39	29	solvation	solvation	NOUN
cet-15421	39	30	(	(	PUNCT
cet-15421	39	31	642	642	NUM
cet-15421	39	32	molecules	molecule	NOUN
cet-15421	39	33	)	)	PUNCT
cet-15421	39	34	.	.	PUNCT
cet-15421	40	1	these	these	DET
cet-15421	40	2	molecules	molecule	NOUN
cet-15421	40	3	were	be	AUX
cet-15421	40	4	represented	represent	VERB
cet-15421	40	5	as	as	ADP
cet-15421	40	6	smiles	smile	NOUN
cet-15421	40	7	strings	string	NOUN
cet-15421	40	8	for	for	ADP
cet-15421	40	9	initial	initial	ADJ
cet-15421	40	10	input	input	NOUN
cet-15421	40	11	.	.	PUNCT
cet-15421	41	1	for	for	ADP
cet-15421	41	2	molecular	molecular	ADJ
cet-15421	41	3	representation	representation	NOUN
cet-15421	41	4	,	,	PUNCT
cet-15421	41	5	both	both	DET
cet-15421	41	6	datasets	dataset	NOUN
cet-15421	41	7	used	use	VERB
cet-15421	41	8	identical	identical	ADJ
cet-15421	41	9	feature	feature	NOUN
cet-15421	41	10	engineering	engineering	NOUN
cet-15421	41	11	when	when	SCONJ
cet-15421	41	12	constructing	construct	VERB
cet-15421	41	13	the	the	DET
cet-15421	41	14	molecular	molecular	ADJ
cet-15421	41	15	graphs	graph	NOUN
cet-15421	41	16	.	.	PUNCT
cet-15421	42	1	this	this	DET
cet-15421	42	2	comprises	comprise	NOUN
cet-15421	42	3	of	of	ADP
cet-15421	42	4	node	node	NOUN
cet-15421	42	5	features	feature	NOUN
cet-15421	42	6	such	such	ADJ
cet-15421	42	7	as	as	ADP
cet-15421	42	8	atomic	atomic	ADJ
cet-15421	42	9	numbers	number	NOUN
cet-15421	42	10	,	,	PUNCT
cet-15421	42	11	formal	formal	ADJ
cet-15421	42	12	charges	charge	NOUN
cet-15421	42	13	,	,	PUNCT
cet-15421	42	14	degree	degree	NOUN
cet-15421	42	15	of	of	ADP
cet-15421	42	16	atoms	atom	NOUN
cet-15421	42	17	,	,	PUNCT
cet-15421	42	18	explicit	explicit	ADJ
cet-15421	42	19	valence	valence	NOUN
cet-15421	42	20	,	,	PUNCT
cet-15421	42	21	implicit	implicit	ADJ
cet-15421	42	22	valence	valence	NOUN
cet-15421	42	23	,	,	PUNCT
cet-15421	42	24	and	and	CCONJ
cet-15421	42	25	aromatic	aromatic	ADJ
cet-15421	42	26	atoms	atom	NOUN
cet-15421	42	27	(	(	PUNCT
cet-15421	42	28	74	74	NUM
cet-15421	42	29	-	-	PUNCT
cet-15421	42	30	dimensional	dimensional	ADJ
cet-15421	42	31	feature	feature	NOUN
cet-15421	42	32	vector	vector	NOUN
cet-15421	42	33	per	per	ADP
cet-15421	42	34	atom	atom	NOUN
cet-15421	42	35	)	)	PUNCT
cet-15421	42	36	,	,	PUNCT
cet-15421	42	37	along	along	ADP
cet-15421	42	38	with	with	ADP
cet-15421	42	39	bond	bond	NOUN
cet-15421	42	40	features	feature	NOUN
cet-15421	42	41	including	include	VERB
cet-15421	42	42	types	type	NOUN
cet-15421	42	43	,	,	PUNCT
cet-15421	42	44	conjugation	conjugation	NOUN
cet-15421	42	45	,	,	PUNCT
cet-15421	42	46	and	and	CCONJ
cet-15421	42	47	ring	ring	NOUN
cet-15421	42	48	membership	membership	NOUN
cet-15421	42	49	(	(	PUNCT
cet-15421	42	50	12	12	NUM
cet-15421	42	51	-	-	PUNCT
cet-15421	42	52	dimensional	dimensional	ADJ
cet-15421	42	53	edge	edge	NOUN
cet-15421	42	54	feature	feature	NOUN
cet-15421	42	55	vector	vector	NOUN
cet-15421	42	56	)	)	PUNCT
cet-15421	42	57	.	.	PUNCT
cet-15421	43	1	a	a	DET
cet-15421	43	2	functional	functional	ADJ
cet-15421	43	3	group	group	NOUN
cet-15421	43	4	analysis	analysis	NOUN
cet-15421	43	5	revealed	reveal	VERB
cet-15421	43	6	distinct	distinct	ADJ
cet-15421	43	7	chemical	chemical	NOUN
cet-15421	43	8	spaces	space	NOUN
cet-15421	43	9	between	between	ADP
cet-15421	43	10	datasets	dataset	NOUN
cet-15421	43	11	:	:	PUNCT
cet-15421	43	12	esol	esol	NUM
cet-15421	43	13	contained	contain	VERB
cet-15421	43	14	more	more	ADV
cet-15421	43	15	complex	complex	ADJ
cet-15421	43	16	,	,	PUNCT
cet-15421	43	17	drug	drug	NOUN
cet-15421	43	18	-	-	PUNCT
cet-15421	43	19	like	like	ADJ
cet-15421	43	20	molecules	molecule	NOUN
cet-15421	43	21	with	with	ADP
cet-15421	43	22	aromatic	aromatic	ADJ
cet-15421	43	23	rings	ring	NOUN
cet-15421	43	24	(	(	PUNCT
cet-15421	43	25	988	988	NUM
cet-15421	43	26	instances	instance	NOUN
cet-15421	43	27	)	)	PUNCT
cet-15421	43	28	,	,	PUNCT
cet-15421	43	29	halogens	halogen	NOUN
cet-15421	43	30	(	(	PUNCT
cet-15421	43	31	835	835	NUM
cet-15421	43	32	)	)	PUNCT
cet-15421	43	33	,	,	PUNCT
cet-15421	43	34	ketones	ketone	NOUN
cet-15421	43	35	(	(	PUNCT
cet-15421	43	36	582	582	NUM
cet-15421	43	37	)	)	PUNCT
cet-15421	43	38	,	,	PUNCT
cet-15421	43	39	ethers	ether	NOUN
cet-15421	43	40	(	(	PUNCT
cet-15421	43	41	340	340	NUM
cet-15421	43	42	)	)	PUNCT
cet-15421	43	43	,	,	PUNCT
cet-15421	43	44	and	and	CCONJ
cet-15421	43	45	alcohols	alcohol	NOUN
cet-15421	43	46	(	(	PUNCT
cet-15421	43	47	274	274	NUM
cet-15421	43	48	)	)	PUNCT
cet-15421	43	49	,	,	PUNCT
cet-15421	43	50	while	while	SCONJ
cet-15421	43	51	freesolv	freesolv	ADJ
cet-15421	43	52	featured	feature	VERB
cet-15421	43	53	smaller	small	ADJ
cet-15421	43	54	organic	organic	ADJ
cet-15421	43	55	molecules	molecule	NOUN
cet-15421	43	56	with	with	ADP
cet-15421	43	57	halogens	halogen	NOUN
cet-15421	43	58	(	(	PUNCT
cet-15421	43	59	454	454	NUM
cet-15421	43	60	)	)	PUNCT
cet-15421	43	61	,	,	PUNCT
cet-15421	43	62	aromatic	aromatic	ADJ
cet-15421	43	63	rings	ring	NOUN
cet-15421	43	64	(	(	PUNCT
cet-15421	43	65	325	325	NUM
cet-15421	43	66	)	)	PUNCT
cet-15421	43	67	,	,	PUNCT
cet-15421	43	68	ketones	ketone	NOUN
cet-15421	43	69	(	(	PUNCT
cet-15421	43	70	191	191	NUM
cet-15421	43	71	)	)	PUNCT
cet-15421	43	72	,	,	PUNCT
cet-15421	43	73	ethers	ether	NOUN
cet-15421	43	74	(	(	PUNCT
cet-15421	43	75	178	178	NUM
cet-15421	43	76	)	)	PUNCT
cet-15421	43	77	,	,	PUNCT
cet-15421	43	78	and	and	CCONJ
cet-15421	43	79	notably	notably	ADV
cet-15421	43	80	included	include	VERB
cet-15421	43	81	1022	1022	NUM
cet-15421	43	82	carboxylic	carboxylic	ADJ
cet-15421	43	83	acids	acid	NOUN
cet-15421	43	84	(	(	PUNCT
cet-15421	43	85	14	14	NUM
cet-15421	43	86	)	)	PUNCT
cet-15421	43	87	which	which	PRON
cet-15421	43	88	were	be	AUX
cet-15421	43	89	absent	absent	ADJ
cet-15421	43	90	in	in	ADP
cet-15421	43	91	esol	esol	PROPN
cet-15421	43	92	.	.	PUNCT
cet-15421	44	1	to	to	PART
cet-15421	44	2	ensure	ensure	VERB
cet-15421	44	3	robust	robust	ADJ
cet-15421	44	4	evaluation	evaluation	NOUN
cet-15421	44	5	,	,	PUNCT
cet-15421	44	6	a	a	DET
cet-15421	44	7	single	single	ADJ
cet-15421	44	8	test	test	NOUN
cet-15421	44	9	-	-	PUNCT
cet-15421	44	10	train	train	NOUN
cet-15421	44	11	split	split	NOUN
cet-15421	44	12	was	be	AUX
cet-15421	44	13	performed	perform	VERB
cet-15421	44	14	with	with	ADP
cet-15421	44	15	a	a	DET
cet-15421	44	16	ratio	ratio	NOUN
cet-15421	44	17	of	of	ADP
cet-15421	44	18	0.2	0.2	NUM
cet-15421	44	19	.	.	PUNCT
cet-15421	45	1	this	this	DET
cet-15421	45	2	split	split	NOUN
cet-15421	45	3	was	be	AUX
cet-15421	45	4	conducted	conduct	VERB
cet-15421	45	5	only	only	ADV
cet-15421	45	6	once	once	ADV
cet-15421	45	7	,	,	PUNCT
cet-15421	45	8	ensuring	ensure	VERB
cet-15421	45	9	that	that	SCONJ
cet-15421	45	10	the	the	DET
cet-15421	45	11	test	test	NOUN
cet-15421	45	12	data	datum	NOUN
cet-15421	45	13	consisted	consist	VERB
cet-15421	45	14	exclusively	exclusively	ADV
cet-15421	45	15	of	of	ADP
cet-15421	45	16	real	real	ADJ
cet-15421	45	17	molecular	molecular	ADJ
cet-15421	45	18	structures	structure	NOUN
cet-15421	45	19	and	and	CCONJ
cet-15421	45	20	did	do	AUX
cet-15421	45	21	not	not	PART
cet-15421	45	22	contain	contain	VERB
cet-15421	45	23	any	any	DET
cet-15421	45	24	artificially	artificially	ADV
cet-15421	45	25	generated	generate	VERB
cet-15421	45	26	molecules	molecule	NOUN
cet-15421	45	27	,	,	PUNCT
cet-15421	45	28	providing	provide	VERB
cet-15421	45	29	a	a	DET
cet-15421	45	30	reliable	reliable	ADJ
cet-15421	45	31	basis	basis	NOUN
cet-15421	45	32	for	for	ADP
cet-15421	45	33	model	model	NOUN
cet-15421	45	34	evaluation	evaluation	NOUN
cet-15421	45	35	.	.	PUNCT
cet-15421	46	1	additionally	additionally	ADV
cet-15421	46	2	,	,	PUNCT
cet-15421	46	3	the	the	DET
cet-15421	46	4	esol	esol	NOUN
cet-15421	46	5	and	and	CCONJ
cet-15421	46	6	freesolv	freesolv	ADJ
cet-15421	46	7	datasets	dataset	NOUN
cet-15421	46	8	contained	contain	VERB
cet-15421	46	9	partial	partial	ADJ
cet-15421	46	10	overlap	overlap	NOUN
cet-15421	46	11	between	between	ADP
cet-15421	46	12	them	they	PRON
cet-15421	46	13	datasets	dataset	NOUN
cet-15421	46	14	,	,	PUNCT
cet-15421	46	15	with	with	ADP
cet-15421	46	16	196	196	NUM
cet-15421	46	17	common	common	ADJ
cet-15421	46	18	molecules	molecule	NOUN
cet-15421	46	19	in	in	ADP
cet-15421	46	20	the	the	DET
cet-15421	46	21	total	total	ADJ
cet-15421	46	22	dataset	dataset	NOUN
cet-15421	46	23	and	and	CCONJ
cet-15421	46	24	15	15	NUM
cet-15421	46	25	common	common	ADJ
cet-15421	46	26	molecules	molecule	NOUN
cet-15421	46	27	between	between	ADP
cet-15421	46	28	their	their	PRON
cet-15421	46	29	respective	respective	ADJ
cet-15421	46	30	test	test	NOUN
cet-15421	46	31	sets	set	NOUN
cet-15421	46	32	.	.	PUNCT
cet-15421	47	1	this	this	DET
cet-15421	47	2	moderate	moderate	ADJ
cet-15421	47	3	overlap	overlap	NOUN
cet-15421	47	4	reflects	reflect	VERB
cet-15421	47	5	some	some	DET
cet-15421	47	6	commonality	commonality	NOUN
cet-15421	47	7	in	in	ADP
cet-15421	47	8	the	the	DET
cet-15421	47	9	chemical	chemical	NOUN
cet-15421	47	10	spaces	space	NOUN
cet-15421	47	11	while	while	SCONJ
cet-15421	47	12	maintaining	maintain	VERB
cet-15421	47	13	sufficient	sufficient	ADJ
cet-15421	47	14	independence	independence	NOUN
cet-15421	47	15	for	for	ADP
cet-15421	47	16	meaningful	meaningful	ADJ
cet-15421	47	17	evaluation	evaluation	NOUN
cet-15421	47	18	.	.	PUNCT
cet-15421	48	1	the	the	DET
cet-15421	48	2	reliability	reliability	NOUN
cet-15421	48	3	of	of	ADP
cet-15421	48	4	vae	vae	NOUN
cet-15421	48	5	-	-	PUNCT
cet-15421	48	6	generated	generate	VERB
cet-15421	48	7	molecules	molecule	NOUN
cet-15421	48	8	was	be	AUX
cet-15421	48	9	validated	validate	VERB
cet-15421	48	10	through	through	ADP
cet-15421	48	11	multiple	multiple	ADJ
cet-15421	48	12	checks	check	NOUN
cet-15421	48	13	:	:	PUNCT
cet-15421	48	14	chemical	chemical	ADJ
cet-15421	48	15	validity	validity	NOUN
cet-15421	48	16	was	be	AUX
cet-15421	48	17	enforced	enforce	VERB
cet-15421	48	18	using	use	VERB
cet-15421	48	19	selfies	selfie	NOUN
cet-15421	48	20	representation	representation	NOUN
cet-15421	48	21	in	in	ADP
cet-15421	48	22	the	the	DET
cet-15421	48	23	generative	generative	ADJ
cet-15421	48	24	model	model	NOUN
cet-15421	48	25	.	.	PUNCT
cet-15421	49	1	additionally	additionally	ADV
cet-15421	49	2	,	,	PUNCT
cet-15421	49	3	we	we	PRON
cet-15421	49	4	performed	perform	VERB
cet-15421	49	5	rdkit	rdkit	ADJ
cet-15421	49	6	structure	structure	NOUN
cet-15421	49	7	validation	validation	NOUN
cet-15421	49	8	and	and	CCONJ
cet-15421	49	9	sanity	sanity	NOUN
cet-15421	49	10	checks	check	NOUN
cet-15421	49	11	.	.	PUNCT
cet-15421	50	1	the	the	DET
cet-15421	50	2	vae	vae	PROPN
cet-15421	50	3	generated	generate	VERB
cet-15421	50	4	different	different	ADJ
cet-15421	50	5	numbers	number	NOUN
cet-15421	50	6	of	of	ADP
cet-15421	50	7	molecules	molecule	NOUN
cet-15421	50	8	for	for	ADP
cet-15421	50	9	each	each	DET
cet-15421	50	10	dataset	dataset	NOUN
cet-15421	50	11	:	:	PUNCT
cet-15421	50	12	30,000	30,000	NUM
cet-15421	50	13	for	for	ADP
cet-15421	50	14	esol	esol	NOUN
cet-15421	50	15	and	and	CCONJ
cet-15421	50	16	20,000	20,000	NUM
cet-15421	50	17	for	for	ADP
cet-15421	50	18	freesolv	freesolv	ADJ
cet-15421	50	19	,	,	PUNCT
cet-15421	50	20	which	which	PRON
cet-15421	50	21	were	be	AUX
cet-15421	50	22	then	then	ADV
cet-15421	50	23	filtered	filter	VERB
cet-15421	50	24	for	for	ADP
cet-15421	50	25	chemical	chemical	ADJ
cet-15421	50	26	validity	validity	NOUN
cet-15421	50	27	and	and	CCONJ
cet-15421	50	28	property	property	NOUN
cet-15421	50	29	range	range	NOUN
cet-15421	50	30	consistency	consistency	NOUN
cet-15421	50	31	.	.	PUNCT
cet-15421	51	1	after	after	ADP
cet-15421	51	2	filtering	filter	VERB
cet-15421	51	3	,	,	PUNCT
cet-15421	51	4	approximately	approximately	ADV
cet-15421	51	5	29,502	29,502	NUM
cet-15421	51	6	valid	valid	ADJ
cet-15421	51	7	molecules	molecule	NOUN
cet-15421	51	8	were	be	AUX
cet-15421	51	9	retained	retain	VERB
cet-15421	51	10	for	for	ADP
cet-15421	51	11	esol	esol	NOUN
cet-15421	51	12	and	and	CCONJ
cet-15421	51	13	13,528	13,528	NUM
cet-15421	51	14	for	for	ADP
cet-15421	51	15	freesolv	freesolv	ADJ
cet-15421	51	16	for	for	ADP
cet-15421	51	17	augmenting	augment	VERB
cet-15421	51	18	the	the	DET
cet-15421	51	19	training	training	NOUN
cet-15421	51	20	sets	set	NOUN
cet-15421	51	21	.	.	PUNCT
cet-15421	52	1	the	the	DET
cet-15421	52	2	generated	generate	VERB
cet-15421	52	3	molecules	molecule	NOUN
cet-15421	52	4	were	be	AUX
cet-15421	52	5	added	add	VERB
cet-15421	52	6	to	to	ADP
cet-15421	52	7	the	the	DET
cet-15421	52	8	original	original	ADJ
cet-15421	52	9	training	training	NOUN
cet-15421	52	10	data	datum	NOUN
cet-15421	52	11	in	in	ADP
cet-15421	52	12	a	a	DET
cet-15421	52	13	balanced	balanced	ADJ
cet-15421	52	14	manner	manner	NOUN
cet-15421	52	15	to	to	PART
cet-15421	52	16	avoid	avoid	VERB
cet-15421	52	17	overwhelming	overwhelm	VERB
cet-15421	52	18	the	the	DET
cet-15421	52	19	distribution	distribution	NOUN
cet-15421	52	20	of	of	ADP
cet-15421	52	21	the	the	DET
cet-15421	52	22	original	original	ADJ
cet-15421	52	23	dataset	dataset	NOUN
cet-15421	52	24	.	.	PUNCT
cet-15421	53	1	the	the	DET
cet-15421	53	2	test	test	NOUN
cet-15421	53	3	sets	set	NOUN
cet-15421	53	4	remained	remain	VERB
cet-15421	53	5	unchanged	unchanged	ADJ
cet-15421	53	6	to	to	PART
cet-15421	53	7	ensure	ensure	VERB
cet-15421	53	8	unbiased	unbiased	ADJ
cet-15421	53	9	evaluation	evaluation	NOUN
cet-15421	53	10	of	of	ADP
cet-15421	53	11	the	the	DET
cet-15421	53	12	models	model	NOUN
cet-15421	53	13	.	.	PUNCT
cet-15421	54	1	the	the	DET
cet-15421	54	2	study	study	NOUN
cet-15421	54	3	employed	employ	VERB
cet-15421	54	4	a	a	DET
cet-15421	54	5	gat	gat	NOUN
cet-15421	54	6	model	model	NOUN
cet-15421	54	7	for	for	ADP
cet-15421	54	8	this	this	DET
cet-15421	54	9	study	study	NOUN
cet-15421	54	10	,	,	PUNCT
cet-15421	54	11	implemented	implement	VERB
cet-15421	54	12	using	use	VERB
cet-15421	54	13	the	the	DET
cet-15421	54	14	gatconv	gatconv	NOUN
cet-15421	54	15	layer	layer	NOUN
cet-15421	54	16	.	.	PUNCT
cet-15421	55	1	the	the	DET
cet-15421	55	2	model	model	NOUN
cet-15421	55	3	comprised	comprise	VERB
cet-15421	55	4	two	two	NUM
cet-15421	55	5	graph	graph	NOUN
cet-15421	55	6	convolutional	convolutional	ADJ
cet-15421	55	7	layers	layer	NOUN
cet-15421	55	8	and	and	CCONJ
cet-15421	55	9	a	a	DET
cet-15421	55	10	fully	fully	ADV
cet-15421	55	11	connected	connect	VERB
cet-15421	55	12	feed	feed	NOUN
cet-15421	55	13	-	-	PUNCT
cet-15421	55	14	forward	forward	NOUN
cet-15421	55	15	network	network	NOUN
cet-15421	55	16	(	(	PUNCT
cet-15421	55	17	multilayer	multilayer	PROPN
cet-15421	55	18	perceptron	perceptron	PROPN
cet-15421	55	19	)	)	PUNCT
cet-15421	55	20	with	with	ADP
cet-15421	55	21	three	three	NUM
cet-15421	55	22	layers	layer	NOUN
cet-15421	55	23	.	.	PUNCT
cet-15421	56	1	the	the	DET
cet-15421	56	2	size	size	NOUN
cet-15421	56	3	of	of	ADP
cet-15421	56	4	each	each	DET
cet-15421	56	5	layer	layer	NOUN
cet-15421	56	6	(	(	PUNCT
cet-15421	56	7	embedding	embed	VERB
cet-15421	56	8	size	size	NOUN
cet-15421	56	9	)	)	PUNCT
cet-15421	56	10	in	in	ADP
cet-15421	56	11	both	both	DET
cet-15421	56	12	architectures	architecture	NOUN
cet-15421	56	13	was	be	AUX
cet-15421	56	14	set	set	VERB
cet-15421	56	15	to	to	ADP
cet-15421	56	16	128	128	NUM
cet-15421	56	17	units	unit	NOUN
cet-15421	56	18	,	,	PUNCT
cet-15421	56	19	which	which	PRON
cet-15421	56	20	was	be	AUX
cet-15421	56	21	optimized	optimize	VERB
cet-15421	56	22	to	to	PART
cet-15421	56	23	capture	capture	VERB
cet-15421	56	24	molecular	molecular	ADJ
cet-15421	56	25	graph	graph	NOUN
cet-15421	56	26	features	feature	VERB
cet-15421	56	27	effectively	effectively	ADV
cet-15421	56	28	.	.	PUNCT
cet-15421	57	1	the	the	DET
cet-15421	57	2	model	model	NOUN
cet-15421	57	3	architecture	architecture	NOUN
cet-15421	57	4	and	and	CCONJ
cet-15421	57	5	key	key	ADJ
cet-15421	57	6	hyperparameters	hyperparameter	NOUN
cet-15421	57	7	were	be	AUX
cet-15421	57	8	optimized	optimize	VERB
cet-15421	57	9	,	,	PUNCT
cet-15421	57	10	specifically	specifically	ADV
cet-15421	57	11	focusing	focus	VERB
cet-15421	57	12	on	on	ADP
cet-15421	57	13	the	the	DET
cet-15421	57	14	learning	learning	NOUN
cet-15421	57	15	rate	rate	NOUN
cet-15421	57	16	and	and	CCONJ
cet-15421	57	17	batch	batch	NOUN
cet-15421	57	18	size	size	NOUN
cet-15421	57	19	.	.	PUNCT
cet-15421	58	1	after	after	ADP
cet-15421	58	2	extensive	extensive	ADJ
cet-15421	58	3	trials	trial	NOUN
cet-15421	58	4	,	,	PUNCT
cet-15421	58	5	the	the	DET
cet-15421	58	6	optimal	optimal	ADJ
cet-15421	58	7	learning	learning	NOUN
cet-15421	58	8	rate	rate	NOUN
cet-15421	58	9	was	be	AUX
cet-15421	58	10	identified	identify	VERB
cet-15421	58	11	as	as	ADP
cet-15421	58	12	0.001	0.001	NUM
cet-15421	58	13	,	,	PUNCT
cet-15421	58	14	and	and	CCONJ
cet-15421	58	15	the	the	DET
cet-15421	58	16	batch	batch	NOUN
cet-15421	58	17	size	size	NOUN
cet-15421	58	18	was	be	AUX
cet-15421	58	19	determined	determine	VERB
cet-15421	58	20	to	to	PART
cet-15421	58	21	be	be	AUX
cet-15421	58	22	20	20	NUM
cet-15421	58	23	.	.	PUNCT
cet-15421	59	1	additionally	additionally	ADV
cet-15421	59	2	,	,	PUNCT
cet-15421	59	3	a	a	DET
cet-15421	59	4	seed	seed	NOUN
cet-15421	59	5	value	value	NOUN
cet-15421	59	6	of	of	ADP
cet-15421	59	7	42	42	NUM
cet-15421	59	8	was	be	AUX
cet-15421	59	9	used	use	VERB
cet-15421	59	10	to	to	PART
cet-15421	59	11	ensure	ensure	VERB
cet-15421	59	12	the	the	DET
cet-15421	59	13	reproducibility	reproducibility	NOUN
cet-15421	59	14	of	of	ADP
cet-15421	59	15	the	the	DET
cet-15421	59	16	optimization	optimization	NOUN
cet-15421	59	17	process	process	NOUN
cet-15421	59	18	.	.	PUNCT
cet-15421	60	1	this	this	DET
cet-15421	60	2	combination	combination	NOUN
cet-15421	60	3	of	of	ADP
cet-15421	60	4	architecture	architecture	NOUN
cet-15421	60	5	and	and	CCONJ
cet-15421	60	6	hyperparameter	hyperparameter	NOUN
cet-15421	60	7	optimization	optimization	NOUN
cet-15421	60	8	helped	help	VERB
cet-15421	60	9	the	the	DET
cet-15421	60	10	models	model	NOUN
cet-15421	60	11	to	to	PART
cet-15421	60	12	generalize	generalize	VERB
cet-15421	60	13	well	well	ADV
cet-15421	60	14	to	to	ADP
cet-15421	60	15	unseen	unseen	ADJ
cet-15421	60	16	data	datum	NOUN
cet-15421	60	17	.	.	PUNCT
cet-15421	61	1	the	the	DET
cet-15421	61	2	optimized	optimize	VERB
cet-15421	61	3	models	model	NOUN
cet-15421	61	4	were	be	AUX
cet-15421	61	5	tested	test	VERB
cet-15421	61	6	on	on	ADP
cet-15421	61	7	the	the	DET
cet-15421	61	8	reserved	reserved	ADJ
cet-15421	61	9	test	test	NOUN
cet-15421	61	10	set	set	NOUN
cet-15421	61	11	,	,	PUNCT
cet-15421	61	12	which	which	PRON
cet-15421	61	13	did	do	AUX
cet-15421	61	14	not	not	PART
cet-15421	61	15	contain	contain	VERB
cet-15421	61	16	any	any	DET
cet-15421	61	17	data	datum	NOUN
cet-15421	61	18	generated	generate	VERB
cet-15421	61	19	through	through	ADP
cet-15421	61	20	augmentation	augmentation	NOUN
cet-15421	61	21	,	,	PUNCT
cet-15421	61	22	ensuring	ensure	VERB
cet-15421	61	23	a	a	DET
cet-15421	61	24	fair	fair	ADJ
cet-15421	61	25	performance	performance	NOUN
cet-15421	61	26	comparison	comparison	NOUN
cet-15421	61	27	.	.	PUNCT
cet-15421	62	1	although	although	SCONJ
cet-15421	62	2	the	the	DET
cet-15421	62	3	models	model	NOUN
cet-15421	62	4	were	be	AUX
cet-15421	62	5	trained	train	VERB
cet-15421	62	6	for	for	ADP
cet-15421	62	7	a	a	DET
cet-15421	62	8	maximum	maximum	NOUN
cet-15421	62	9	of	of	ADP
cet-15421	62	10	1000	1000	NUM
cet-15421	62	11	epochs	epoch	NOUN
cet-15421	62	12	,	,	PUNCT
cet-15421	62	13	early	early	ADJ
cet-15421	62	14	stopping	stopping	NOUN
cet-15421	62	15	was	be	AUX
cet-15421	62	16	implemented	implement	VERB
cet-15421	62	17	to	to	PART
cet-15421	62	18	prevent	prevent	VERB
cet-15421	62	19	overfitting	overfitting	NOUN
cet-15421	62	20	.	.	PUNCT
cet-15421	63	1	this	this	PRON
cet-15421	63	2	was	be	AUX
cet-15421	63	3	triggered	trigger	VERB
cet-15421	63	4	when	when	SCONJ
cet-15421	63	5	no	no	DET
cet-15421	63	6	improvement	improvement	NOUN
cet-15421	63	7	in	in	ADP
cet-15421	63	8	validation	validation	NOUN
cet-15421	63	9	loss	loss	NOUN
cet-15421	63	10	was	be	AUX
cet-15421	63	11	observed	observe	VERB
cet-15421	63	12	over	over	ADP
cet-15421	63	13	several	several	ADJ
cet-15421	63	14	consecutive	consecutive	ADJ
cet-15421	63	15	epochs	epoch	NOUN
cet-15421	63	16	.	.	PUNCT
cet-15421	64	1	doing	do	VERB
cet-15421	64	2	so	so	ADV
cet-15421	64	3	halted	halt	VERB
cet-15421	64	4	the	the	DET
cet-15421	64	5	training	training	NOUN
cet-15421	64	6	process	process	NOUN
cet-15421	64	7	once	once	ADV
cet-15421	64	8	optimal	optimal	ADJ
cet-15421	64	9	performance	performance	NOUN
cet-15421	64	10	was	be	AUX
cet-15421	64	11	reached	reach	VERB
cet-15421	64	12	,	,	PUNCT
cet-15421	64	13	thus	thus	ADV
cet-15421	64	14	saving	save	VERB
cet-15421	64	15	computational	computational	ADJ
cet-15421	64	16	resources	resource	NOUN
cet-15421	64	17	and	and	CCONJ
cet-15421	64	18	reducing	reduce	VERB
cet-15421	64	19	the	the	DET
cet-15421	64	20	risk	risk	NOUN
cet-15421	64	21	of	of	ADP
cet-15421	64	22	overfitting	overfitte	VERB
cet-15421	64	23	.	.	PUNCT
cet-15421	65	1	the	the	DET
cet-15421	65	2	training	training	NOUN
cet-15421	65	3	and	and	CCONJ
cet-15421	65	4	optimization	optimization	NOUN
cet-15421	65	5	pipeline	pipeline	NOUN
cet-15421	65	6	yielded	yield	VERB
cet-15421	65	7	models	model	NOUN
cet-15421	65	8	with	with	ADP
cet-15421	65	9	improved	improved	ADJ
cet-15421	65	10	accuracy	accuracy	NOUN
cet-15421	65	11	in	in	ADP
cet-15421	65	12	predicting	predict	VERB
cet-15421	65	13	molecular	molecular	ADJ
cet-15421	65	14	properties	property	NOUN
cet-15421	65	15	,	,	PUNCT
cet-15421	65	16	as	as	SCONJ
cet-15421	65	17	further	far	ADV
cet-15421	65	18	detailed	detail	VERB
cet-15421	65	19	in	in	ADP
cet-15421	65	20	the	the	DET
cet-15421	65	21	results	result	NOUN
cet-15421	65	22	section	section	NOUN
cet-15421	65	23	.	.	PUNCT
cet-15421	66	1	4	4	X
cet-15421	66	2	.	.	NOUN
cet-15421	66	3	results	result	NOUN
cet-15421	66	4	and	and	CCONJ
cet-15421	66	5	discussion	discussion	NOUN
cet-15421	66	6	to	to	PART
cet-15421	66	7	assess	assess	VERB
cet-15421	66	8	the	the	DET
cet-15421	66	9	relevance	relevance	NOUN
cet-15421	66	10	of	of	ADP
cet-15421	66	11	the	the	DET
cet-15421	66	12	molecules	molecule	NOUN
cet-15421	66	13	generated	generate	VERB
cet-15421	66	14	by	by	ADP
cet-15421	66	15	the	the	DET
cet-15421	66	16	vae	vae	PROPN
cet-15421	66	17	in	in	ADP
cet-15421	66	18	the	the	DET
cet-15421	66	19	context	context	NOUN
cet-15421	66	20	of	of	ADP
cet-15421	66	21	molecular	molecular	ADJ
cet-15421	66	22	property	property	NOUN
cet-15421	66	23	prediction	prediction	NOUN
cet-15421	66	24	,	,	PUNCT
cet-15421	66	25	the	the	DET
cet-15421	66	26	distribution	distribution	NOUN
cet-15421	66	27	within	within	ADP
cet-15421	66	28	the	the	DET
cet-15421	66	29	chemical	chemical	NOUN
cet-15421	66	30	space	space	NOUN
cet-15421	66	31	of	of	ADP
cet-15421	66	32	the	the	DET
cet-15421	66	33	original	original	ADJ
cet-15421	66	34	datasets	dataset	NOUN
cet-15421	66	35	was	be	AUX
cet-15421	66	36	analyzed	analyze	VERB
cet-15421	66	37	using	use	VERB
cet-15421	66	38	two	two	NUM
cet-15421	66	39	dimensionality	dimensionality	NOUN
cet-15421	66	40	reduction	reduction	NOUN
cet-15421	66	41	techniques	technique	NOUN
cet-15421	66	42	:	:	PUNCT
cet-15421	66	43	principal	principal	ADJ
cet-15421	66	44	component	component	NOUN
cet-15421	66	45	analysis	analysis	NOUN
cet-15421	66	46	(	(	PUNCT
cet-15421	66	47	pca	pca	NOUN
cet-15421	66	48	)	)	PUNCT
cet-15421	66	49	and	and	CCONJ
cet-15421	66	50	t	t	NOUN
cet-15421	66	51	-	-	PUNCT
cet-15421	66	52	distributed	distribute	VERB
cet-15421	66	53	stochastic	stochastic	ADJ
cet-15421	66	54	neighbor	neighbor	NOUN
cet-15421	66	55	embedding	embed	VERB
cet-15421	66	56	(	(	PUNCT
cet-15421	66	57	tsne	tsne	NOUN
cet-15421	66	58	)	)	PUNCT
cet-15421	66	59	.	.	PUNCT
cet-15421	67	1	the	the	DET
cet-15421	67	2	aim	aim	NOUN
cet-15421	67	3	of	of	ADP
cet-15421	67	4	this	this	DET
cet-15421	67	5	analysis	analysis	NOUN
cet-15421	67	6	was	be	AUX
cet-15421	67	7	to	to	PART
cet-15421	67	8	verify	verify	VERB
cet-15421	67	9	whether	whether	SCONJ
cet-15421	67	10	the	the	DET
cet-15421	67	11	generated	generate	VERB
cet-15421	67	12	molecules	molecule	NOUN
cet-15421	67	13	lie	lie	VERB
cet-15421	67	14	within	within	ADP
cet-15421	67	15	the	the	DET
cet-15421	67	16	chemical	chemical	ADJ
cet-15421	67	17	space	space	NOUN
cet-15421	67	18	of	of	ADP
cet-15421	67	19	the	the	DET
cet-15421	67	20	training	training	NOUN
cet-15421	67	21	and	and	CCONJ
cet-15421	67	22	test	test	NOUN
cet-15421	67	23	datasets	dataset	NOUN
cet-15421	67	24	,	,	PUNCT
cet-15421	67	25	which	which	PRON
cet-15421	67	26	is	be	AUX
cet-15421	67	27	crucial	crucial	ADJ
cet-15421	67	28	for	for	ADP
cet-15421	67	29	ensuring	ensure	VERB
cet-15421	67	30	that	that	SCONJ
cet-15421	67	31	the	the	DET
cet-15421	67	32	generated	generate	VERB
cet-15421	67	33	molecules	molecule	NOUN
cet-15421	67	34	are	be	AUX
cet-15421	67	35	chemically	chemically	ADV
cet-15421	67	36	relevant	relevant	ADJ
cet-15421	67	37	and	and	CCONJ
cet-15421	67	38	can	can	AUX
cet-15421	67	39	meaningfully	meaningfully	ADV
cet-15421	67	40	augment	augment	VERB
cet-15421	67	41	the	the	DET
cet-15421	67	42	training	training	NOUN
cet-15421	67	43	set	set	VERB
cet-15421	67	44	for	for	ADP
cet-15421	67	45	the	the	DET
cet-15421	67	46	downstream	downstream	ADJ
cet-15421	67	47	predictive	predictive	ADJ
cet-15421	67	48	model	model	NOUN
cet-15421	67	49	.	.	PUNCT
cet-15421	68	1	the	the	DET
cet-15421	68	2	vae	vae	PROPN
cet-15421	68	3	-	-	PUNCT
cet-15421	68	4	generated	generate	VERB
cet-15421	68	5	molecules	molecule	NOUN
cet-15421	68	6	must	must	AUX
cet-15421	68	7	represent	represent	VERB
cet-15421	68	8	the	the	DET
cet-15421	68	9	training	training	NOUN
cet-15421	68	10	data	datum	NOUN
cet-15421	68	11	distribution	distribution	NOUN
cet-15421	68	12	for	for	ADP
cet-15421	68	13	effective	effective	ADJ
cet-15421	68	14	data	datum	NOUN
cet-15421	68	15	augmentation	augmentation	NOUN
cet-15421	68	16	in	in	ADP
cet-15421	68	17	low	low	ADJ
cet-15421	68	18	-	-	PUNCT
cet-15421	68	19	data	data	NOUN
cet-15421	68	20	regimes	regime	NOUN
cet-15421	68	21	.	.	PUNCT
cet-15421	69	1	molecules	molecule	NOUN
cet-15421	69	2	outside	outside	ADP
cet-15421	69	3	the	the	DET
cet-15421	69	4	chemical	chemical	NOUN
cet-15421	69	5	space	space	NOUN
cet-15421	69	6	of	of	ADP
cet-15421	69	7	the	the	DET
cet-15421	69	8	training	training	NOUN
cet-15421	69	9	data	datum	NOUN
cet-15421	69	10	may	may	AUX
cet-15421	69	11	introduce	introduce	VERB
cet-15421	69	12	noise	noise	NOUN
cet-15421	69	13	,	,	PUNCT
cet-15421	69	14	potentially	potentially	ADV
cet-15421	69	15	degrading	degrading	ADJ
cet-15421	69	16	model	model	NOUN
cet-15421	69	17	performance	performance	NOUN
cet-15421	69	18	.	.	PUNCT
cet-15421	70	1	using	use	VERB
cet-15421	70	2	pca	pca	PROPN
cet-15421	70	3	and	and	CCONJ
cet-15421	70	4	t	t	PROPN
cet-15421	70	5	-	-	PUNCT
cet-15421	70	6	sne	sne	PROPN
cet-15421	70	7	,	,	PUNCT
cet-15421	70	8	the	the	DET
cet-15421	70	9	high	high	ADV
cet-15421	70	10	-	-	PUNCT
cet-15421	70	11	dimensional	dimensional	ADJ
cet-15421	70	12	molecular	molecular	ADJ
cet-15421	70	13	features	feature	NOUN
cet-15421	70	14	were	be	AUX
cet-15421	70	15	projected	project	VERB
cet-15421	70	16	into	into	ADP
cet-15421	70	17	a	a	DET
cet-15421	70	18	lowerdimensional	lowerdimensional	ADJ
cet-15421	70	19	space	space	NOUN
cet-15421	70	20	,	,	PUNCT
cet-15421	70	21	visually	visually	ADV
cet-15421	70	22	comparing	compare	VERB
cet-15421	70	23	the	the	DET
cet-15421	70	24	chemical	chemical	ADJ
cet-15421	70	25	spaces	space	NOUN
cet-15421	70	26	occupied	occupy	VERB
cet-15421	70	27	by	by	ADP
cet-15421	70	28	the	the	DET
cet-15421	70	29	training	training	NOUN
cet-15421	70	30	,	,	PUNCT
cet-15421	70	31	test	test	NOUN
cet-15421	70	32	,	,	PUNCT
cet-15421	70	33	and	and	CCONJ
cet-15421	70	34	generated	generate	VERB
cet-15421	70	35	datasets	dataset	NOUN
cet-15421	70	36	.	.	PUNCT
cet-15421	71	1	figure	figure	NOUN
cet-15421	71	2	2	2	NUM
cet-15421	71	3	,	,	PUNCT
cet-15421	71	4	presents	present	VERB
cet-15421	71	5	the	the	DET
cet-15421	71	6	chemical	chemical	NOUN
cet-15421	71	7	space	space	NOUN
cet-15421	71	8	visualizations	visualization	NOUN
cet-15421	71	9	for	for	ADP
cet-15421	71	10	both	both	CCONJ
cet-15421	71	11	the	the	DET
cet-15421	71	12	esol	esol	NOUN
cet-15421	71	13	and	and	CCONJ
cet-15421	71	14	freesolv	freesolv	ADJ
cet-15421	71	15	datasets	dataset	NOUN
cet-15421	71	16	,	,	PUNCT
cet-15421	71	17	using	use	VERB
cet-15421	71	18	pca	pca	PROPN
cet-15421	71	19	and	and	CCONJ
cet-15421	71	20	t	t	PROPN
cet-15421	71	21	-	-	PUNCT
cet-15421	71	22	sne	sne	PROPN
cet-15421	71	23	to	to	PART
cet-15421	71	24	represent	represent	VERB
cet-15421	71	25	the	the	DET
cet-15421	71	26	distribution	distribution	NOUN
cet-15421	71	27	of	of	ADP
cet-15421	71	28	the	the	DET
cet-15421	71	29	training	training	NOUN
cet-15421	71	30	,	,	PUNCT
cet-15421	71	31	test	test	NOUN
cet-15421	71	32	,	,	PUNCT
cet-15421	71	33	and	and	CCONJ
cet-15421	71	34	generated	generate	VERB
cet-15421	71	35	molecules	molecule	NOUN
cet-15421	71	36	.	.	PUNCT
cet-15421	72	1	the	the	DET
cet-15421	72	2	pca	pca	NOUN
cet-15421	72	3	plots	plot	NOUN
cet-15421	72	4	(	(	PUNCT
cet-15421	72	5	figure	figure	NOUN
cet-15421	72	6	2	2	NUM
cet-15421	72	7	,	,	PUNCT
cet-15421	72	8	topleft	topleft	NOUN
cet-15421	72	9	and	and	CCONJ
cet-15421	72	10	bottom	bottom	ADV
cet-15421	72	11	-	-	PUNCT
cet-15421	72	12	left	left	ADJ
cet-15421	72	13	)	)	PUNCT
cet-15421	72	14	provide	provide	VERB
cet-15421	72	15	a	a	DET
cet-15421	72	16	linear	linear	ADJ
cet-15421	72	17	approximation	approximation	NOUN
cet-15421	72	18	of	of	ADP
cet-15421	72	19	the	the	DET
cet-15421	72	20	variance	variance	NOUN
cet-15421	72	21	in	in	ADP
cet-15421	72	22	the	the	DET
cet-15421	72	23	datasets	dataset	NOUN
cet-15421	72	24	.	.	PUNCT
cet-15421	73	1	at	at	ADP
cet-15421	73	2	the	the	DET
cet-15421	73	3	same	same	ADJ
cet-15421	73	4	time	time	NOUN
cet-15421	73	5	,	,	PUNCT
cet-15421	73	6	the	the	DET
cet-15421	73	7	t	t	PROPN
cet-15421	73	8	-	-	PUNCT
cet-15421	73	9	sne	sne	NOUN
cet-15421	73	10	plots	plot	NOUN
cet-15421	73	11	(	(	PUNCT
cet-15421	73	12	figure	figure	NOUN
cet-15421	73	13	2	2	NUM
cet-15421	73	14	,	,	PUNCT
cet-15421	73	15	top	top	ADJ
cet-15421	73	16	-	-	PUNCT
cet-15421	73	17	right	right	ADJ
cet-15421	73	18	and	and	CCONJ
cet-15421	73	19	bottom	bottom	ADJ
cet-15421	73	20	-	-	PUNCT
cet-15421	73	21	right	right	NOUN
cet-15421	73	22	)	)	PUNCT
cet-15421	73	23	offer	offer	VERB
cet-15421	73	24	a	a	DET
cet-15421	73	25	nonlinear	nonlinear	ADJ
cet-15421	73	26	perspective	perspective	NOUN
cet-15421	73	27	,	,	PUNCT
cet-15421	73	28	emphasizing	emphasize	VERB
cet-15421	73	29	the	the	DET
cet-15421	73	30	local	local	ADJ
cet-15421	73	31	structure	structure	NOUN
cet-15421	73	32	of	of	ADP
cet-15421	73	33	the	the	DET
cet-15421	73	34	data	datum	NOUN
cet-15421	73	35	.	.	PUNCT
cet-15421	74	1	in	in	ADP
cet-15421	74	2	the	the	DET
cet-15421	74	3	pca	pca	NOUN
cet-15421	74	4	plots	plot	NOUN
cet-15421	74	5	,	,	PUNCT
cet-15421	74	6	the	the	DET
cet-15421	74	7	generated	generate	VERB
cet-15421	74	8	molecules	molecule	NOUN
cet-15421	74	9	(	(	PUNCT
cet-15421	74	10	green	green	NOUN
cet-15421	74	11	-	-	PUNCT
cet-15421	74	12	colored	color	VERB
cet-15421	74	13	)	)	PUNCT
cet-15421	74	14	are	be	AUX
cet-15421	74	15	distributed	distribute	VERB
cet-15421	74	16	within	within	ADP
cet-15421	74	17	the	the	DET
cet-15421	74	18	same	same	ADJ
cet-15421	74	19	principal	principal	ADJ
cet-15421	74	20	components	component	NOUN
cet-15421	74	21	as	as	ADP
cet-15421	74	22	the	the	DET
cet-15421	74	23	training	training	NOUN
cet-15421	74	24	data	datum	NOUN
cet-15421	74	25	(	(	PUNCT
cet-15421	74	26	purple	purple	NOUN
cet-15421	74	27	-	-	PUNCT
cet-15421	74	28	colored	color	VERB
cet-15421	74	29	)	)	PUNCT
cet-15421	74	30	for	for	ADP
cet-15421	74	31	esol	esol	NOUN
cet-15421	74	32	and	and	CCONJ
cet-15421	74	33	freesolv	freesolv	ADJ
cet-15421	74	34	datasets	dataset	NOUN
cet-15421	74	35	.	.	PUNCT
cet-15421	75	1	this	this	PRON
cet-15421	75	2	indicates	indicate	VERB
cet-15421	75	3	that	that	SCONJ
cet-15421	75	4	the	the	DET
cet-15421	75	5	vae	vae	PROPN
cet-15421	75	6	successfully	successfully	ADV
cet-15421	75	7	learned	learn	VERB
cet-15421	75	8	the	the	DET
cet-15421	75	9	significant	significant	ADJ
cet-15421	75	10	directions	direction	NOUN
cet-15421	75	11	of	of	ADP
cet-15421	75	12	variance	variance	NOUN
cet-15421	75	13	in	in	ADP
cet-15421	75	14	the	the	DET
cet-15421	75	15	training	training	NOUN
cet-15421	75	16	data	datum	NOUN
cet-15421	75	17	and	and	CCONJ
cet-15421	75	18	generated	generate	VERB
cet-15421	75	19	molecules	molecule	NOUN
cet-15421	75	20	consistent	consistent	ADJ
cet-15421	75	21	with	with	ADP
cet-15421	75	22	these	these	DET
cet-15421	75	23	directions	direction	NOUN
cet-15421	75	24	.	.	PUNCT
cet-15421	76	1	the	the	DET
cet-15421	76	2	generated	generate	VERB
cet-15421	76	3	molecules	molecule	NOUN
cet-15421	76	4	do	do	AUX
cet-15421	76	5	not	not	PART
cet-15421	76	6	exhibit	exhibit	VERB
cet-15421	76	7	extreme	extreme	ADJ
cet-15421	76	8	deviations	deviation	NOUN
cet-15421	76	9	,	,	PUNCT
cet-15421	76	10	suggesting	suggest	VERB
cet-15421	76	11	they	they	PRON
cet-15421	76	12	lie	lie	VERB
cet-15421	76	13	well	well	ADV
cet-15421	76	14	within	within	ADP
cet-15421	76	15	the	the	DET
cet-15421	76	16	chemical	chemical	NOUN
cet-15421	76	17	space	space	NOUN
cet-15421	76	18	defined	define	VERB
cet-15421	76	19	by	by	ADP
cet-15421	76	20	the	the	DET
cet-15421	76	21	original	original	ADJ
cet-15421	76	22	dataset	dataset	NOUN
cet-15421	76	23	.	.	PUNCT
cet-15421	77	1	similarly	similarly	ADV
cet-15421	77	2	,	,	PUNCT
cet-15421	77	3	in	in	ADP
cet-15421	77	4	the	the	DET
cet-15421	77	5	t	t	PROPN
cet-15421	77	6	-	-	PUNCT
cet-15421	77	7	sne	sne	NOUN
cet-15421	77	8	plots	plot	NOUN
cet-15421	77	9	,	,	PUNCT
cet-15421	77	10	which	which	PRON
cet-15421	77	11	provide	provide	VERB
cet-15421	77	12	a	a	DET
cet-15421	77	13	more	more	ADV
cet-15421	77	14	localized	localized	ADJ
cet-15421	77	15	view	view	NOUN
cet-15421	77	16	of	of	ADP
cet-15421	77	17	the	the	DET
cet-15421	77	18	data	datum	NOUN
cet-15421	77	19	,	,	PUNCT
cet-15421	77	20	the	the	DET
cet-15421	77	21	generated	generate	VERB
cet-15421	77	22	molecules	molecule	NOUN
cet-15421	77	23	cluster	cluster	NOUN
cet-15421	77	24	within	within	ADP
cet-15421	77	25	the	the	DET
cet-15421	77	26	same	same	ADJ
cet-15421	77	27	regions	region	NOUN
cet-15421	77	28	as	as	ADP
cet-15421	77	29	the	the	DET
cet-15421	77	30	training	training	NOUN
cet-15421	77	31	data	datum	NOUN
cet-15421	77	32	,	,	PUNCT
cet-15421	77	33	further	far	ADV
cet-15421	77	34	confirming	confirm	VERB
cet-15421	77	35	that	that	SCONJ
cet-15421	77	36	the	the	DET
cet-15421	77	37	vae	vae	PROPN
cet-15421	77	38	-	-	PUNCT
cet-15421	77	39	generated	generate	VERB
cet-15421	77	40	molecules	molecule	NOUN
cet-15421	77	41	retain	retain	VERB
cet-15421	77	42	the	the	DET
cet-15421	77	43	local	local	ADJ
cet-15421	77	44	neighborhood	neighborhood	NOUN
cet-15421	77	45	structure	structure	NOUN
cet-15421	77	46	of	of	ADP
cet-15421	77	47	the	the	DET
cet-15421	77	48	original	original	ADJ
cet-15421	77	49	chemical	chemical	NOUN
cet-15421	77	50	space	space	NOUN
cet-15421	77	51	.	.	PUNCT
cet-15421	78	1	the	the	DET
cet-15421	78	2	test	test	NOUN
cet-15421	78	3	data	datum	NOUN
cet-15421	78	4	(	(	PUNCT
cet-15421	78	5	red	red	ADJ
cet-15421	78	6	-	-	PUNCT
cet-15421	78	7	colored	color	VERB
cet-15421	78	8	)	)	PUNCT
cet-15421	78	9	also	also	ADV
cet-15421	78	10	occupies	occupy	VERB
cet-15421	78	11	overlapping	overlap	VERB
cet-15421	78	12	regions	region	NOUN
cet-15421	78	13	with	with	ADP
cet-15421	78	14	both	both	CCONJ
cet-15421	78	15	the	the	DET
cet-15421	78	16	training	training	NOUN
cet-15421	78	17	and	and	CCONJ
cet-15421	78	18	generated	generate	VERB
cet-15421	78	19	datasets	dataset	NOUN
cet-15421	78	20	,	,	PUNCT
cet-15421	78	21	indicating	indicate	VERB
cet-15421	78	22	that	that	SCONJ
cet-15421	78	23	the	the	DET
cet-15421	78	24	vae	vae	PROPN
cet-15421	78	25	-	-	PUNCT
cet-15421	78	26	generated	generate	VERB
cet-15421	78	27	molecules	molecule	NOUN
cet-15421	78	28	are	be	AUX
cet-15421	78	29	not	not	PART
cet-15421	78	30	outliers	outlier	NOUN
cet-15421	78	31	but	but	CCONJ
cet-15421	78	32	rather	rather	ADV
cet-15421	78	33	valid	valid	ADJ
cet-15421	78	34	molecules	molecule	NOUN
cet-15421	78	35	that	that	PRON
cet-15421	78	36	exist	exist	VERB
cet-15421	78	37	within	within	ADP
cet-15421	78	38	the	the	DET
cet-15421	78	39	esol	esol	NOUN
cet-15421	78	40	and	and	CCONJ
cet-15421	78	41	freesolv	freesolv	ADJ
cet-15421	78	42	chemical	chemical	NOUN
cet-15421	78	43	spaces	space	NOUN
cet-15421	78	44	.	.	PUNCT
cet-15421	79	1	1023	1023	NUM
cet-15421	79	2	to	to	PART
cet-15421	79	3	further	far	ADV
cet-15421	79	4	evaluate	evaluate	VERB
cet-15421	79	5	the	the	DET
cet-15421	79	6	utility	utility	NOUN
cet-15421	79	7	of	of	ADP
cet-15421	79	8	the	the	DET
cet-15421	79	9	vae	vae	PROPN
cet-15421	79	10	-	-	PUNCT
cet-15421	79	11	generated	generate	VERB
cet-15421	79	12	molecules	molecule	NOUN
cet-15421	79	13	,	,	PUNCT
cet-15421	79	14	graph	graph	NOUN
cet-15421	79	15	neural	neural	ADJ
cet-15421	79	16	networks	network	NOUN
cet-15421	79	17	(	(	PUNCT
cet-15421	79	18	gnns	gnns	NOUN
cet-15421	79	19	)	)	PUNCT
cet-15421	79	20	,	,	PUNCT
cet-15421	79	21	specifically	specifically	ADV
cet-15421	79	22	a	a	DET
cet-15421	79	23	gat	gat	NOUN
cet-15421	79	24	,	,	PUNCT
cet-15421	79	25	were	be	AUX
cet-15421	79	26	trained	train	VERB
cet-15421	79	27	on	on	ADP
cet-15421	79	28	the	the	DET
cet-15421	79	29	training	training	NOUN
cet-15421	79	30	datasets	dataset	NOUN
cet-15421	79	31	for	for	ADP
cet-15421	79	32	both	both	CCONJ
cet-15421	79	33	the	the	DET
cet-15421	79	34	esol	esol	NOUN
cet-15421	79	35	and	and	CCONJ
cet-15421	79	36	freesolv	freesolv	ADJ
cet-15421	79	37	properties	property	NOUN
cet-15421	79	38	.	.	PUNCT
cet-15421	80	1	this	this	DET
cet-15421	80	2	trained	train	VERB
cet-15421	80	3	model	model	NOUN
cet-15421	80	4	was	be	AUX
cet-15421	80	5	then	then	ADV
cet-15421	80	6	used	use	VERB
cet-15421	80	7	to	to	PART
cet-15421	80	8	predict	predict	VERB
cet-15421	80	9	molecular	molecular	ADJ
cet-15421	80	10	properties	property	NOUN
cet-15421	80	11	for	for	ADP
cet-15421	80	12	the	the	DET
cet-15421	80	13	generated	generate	VERB
cet-15421	80	14	dataset	dataset	NOUN
cet-15421	80	15	,	,	PUNCT
cet-15421	80	16	and	and	CCONJ
cet-15421	80	17	the	the	DET
cet-15421	80	18	distributions	distribution	NOUN
cet-15421	80	19	of	of	ADP
cet-15421	80	20	the	the	DET
cet-15421	80	21	predicted	predict	VERB
cet-15421	80	22	properties	property	NOUN
cet-15421	80	23	were	be	AUX
cet-15421	80	24	compared	compare	VERB
cet-15421	80	25	to	to	ADP
cet-15421	80	26	those	those	PRON
cet-15421	80	27	of	of	ADP
cet-15421	80	28	the	the	DET
cet-15421	80	29	training	training	NOUN
cet-15421	80	30	and	and	CCONJ
cet-15421	80	31	test	test	NOUN
cet-15421	80	32	datasets	dataset	NOUN
cet-15421	80	33	.	.	PUNCT
cet-15421	81	1	figure	figure	NOUN
cet-15421	81	2	3	3	NUM
cet-15421	81	3	illustrates	illustrate	VERB
cet-15421	81	4	the	the	DET
cet-15421	81	5	density	density	NOUN
cet-15421	81	6	plots	plot	NOUN
cet-15421	81	7	of	of	ADP
cet-15421	81	8	these	these	DET
cet-15421	81	9	property	property	NOUN
cet-15421	81	10	distributions	distribution	NOUN
cet-15421	81	11	for	for	ADP
cet-15421	81	12	esol	esol	NOUN
cet-15421	81	13	and	and	CCONJ
cet-15421	81	14	freesolv	freesolv	ADJ
cet-15421	81	15	,	,	PUNCT
cet-15421	81	16	as	as	SCONJ
cet-15421	81	17	predicted	predict	VERB
cet-15421	81	18	by	by	ADP
cet-15421	81	19	the	the	DET
cet-15421	81	20	gat	gat	PROPN
cet-15421	81	21	model	model	NOUN
cet-15421	81	22	.	.	PUNCT
cet-15421	82	1	figure	figure	VERB
cet-15421	82	2	2	2	NUM
cet-15421	82	3	:	:	PUNCT
cet-15421	82	4	chemical	chemical	ADJ
cet-15421	82	5	space	space	NOUN
cet-15421	82	6	visualization	visualization	NOUN
cet-15421	82	7	of	of	ADP
cet-15421	82	8	training	training	NOUN
cet-15421	82	9	,	,	PUNCT
cet-15421	82	10	test	test	NOUN
cet-15421	82	11	,	,	PUNCT
cet-15421	82	12	and	and	CCONJ
cet-15421	82	13	vae	vae	NOUN
cet-15421	82	14	-	-	PUNCT
cet-15421	82	15	generated	generate	VERB
cet-15421	82	16	molecules	molecule	NOUN
cet-15421	82	17	for	for	ADP
cet-15421	82	18	esol	esol	NOUN
cet-15421	82	19	and	and	CCONJ
cet-15421	82	20	freesolv	freesolv	ADJ
cet-15421	82	21	datasets	dataset	NOUN
cet-15421	82	22	using	use	VERB
cet-15421	82	23	pca	pca	PROPN
cet-15421	82	24	and	and	CCONJ
cet-15421	82	25	t	t	PROPN
cet-15421	82	26	-	-	PUNCT
cet-15421	82	27	sne	sne	PROPN
cet-15421	82	28	.	.	PUNCT
cet-15421	83	1	figure	figure	NOUN
cet-15421	83	2	3	3	NUM
cet-15421	83	3	:	:	PUNCT
cet-15421	83	4	density	density	NOUN
cet-15421	83	5	plots	plot	NOUN
cet-15421	83	6	for	for	ADP
cet-15421	83	7	esol	esol	NOUN
cet-15421	83	8	and	and	CCONJ
cet-15421	83	9	freesolv	freesolv	ADJ
cet-15421	83	10	.	.	PUNCT
cet-15421	84	1	the	the	DET
cet-15421	84	2	results	result	NOUN
cet-15421	84	3	indicate	indicate	VERB
cet-15421	84	4	that	that	SCONJ
cet-15421	84	5	the	the	DET
cet-15421	84	6	distributions	distribution	NOUN
cet-15421	84	7	of	of	ADP
cet-15421	84	8	the	the	DET
cet-15421	84	9	predicted	predict	VERB
cet-15421	84	10	properties	property	NOUN
cet-15421	84	11	for	for	ADP
cet-15421	84	12	the	the	DET
cet-15421	84	13	generated	generate	VERB
cet-15421	84	14	molecules	molecule	NOUN
cet-15421	84	15	closely	closely	ADV
cet-15421	84	16	align	align	VERB
cet-15421	84	17	with	with	ADP
cet-15421	84	18	those	those	PRON
cet-15421	84	19	of	of	ADP
cet-15421	84	20	the	the	DET
cet-15421	84	21	test	test	NOUN
cet-15421	84	22	and	and	CCONJ
cet-15421	84	23	training	training	NOUN
cet-15421	84	24	datasets	dataset	NOUN
cet-15421	84	25	.	.	PUNCT
cet-15421	85	1	in	in	ADP
cet-15421	85	2	particular	particular	ADJ
cet-15421	85	3	,	,	PUNCT
cet-15421	85	4	for	for	ADP
cet-15421	85	5	the	the	DET
cet-15421	85	6	gat	gat	NOUN
cet-15421	85	7	model	model	NOUN
cet-15421	85	8	,	,	PUNCT
cet-15421	85	9	the	the	DET
cet-15421	85	10	generated	generate	VERB
cet-15421	85	11	data	datum	NOUN
cet-15421	85	12	(	(	PUNCT
cet-15421	85	13	green	green	ADJ
cet-15421	85	14	curves	curve	NOUN
cet-15421	85	15	)	)	PUNCT
cet-15421	85	16	follow	follow	VERB
cet-15421	85	17	the	the	DET
cet-15421	85	18	general	general	ADJ
cet-15421	85	19	shape	shape	NOUN
cet-15421	85	20	and	and	CCONJ
cet-15421	85	21	peak	peak	NOUN
cet-15421	85	22	location	location	NOUN
cet-15421	85	23	of	of	ADP
cet-15421	85	24	the	the	DET
cet-15421	85	25	training	training	NOUN
cet-15421	85	26	(	(	PUNCT
cet-15421	85	27	purple	purple	ADJ
cet-15421	85	28	curves	curve	NOUN
cet-15421	85	29	)	)	PUNCT
cet-15421	85	30	and	and	CCONJ
cet-15421	85	31	test	test	NOUN
cet-15421	85	32	data	datum	NOUN
cet-15421	85	33	(	(	PUNCT
cet-15421	85	34	red	red	ADJ
cet-15421	85	35	curves	curve	NOUN
cet-15421	85	36	)	)	PUNCT
cet-15421	85	37	distributions	distribution	NOUN
cet-15421	85	38	,	,	PUNCT
cet-15421	85	39	with	with	ADP
cet-15421	85	40	significant	significant	ADJ
cet-15421	85	41	overlaps	overlap	NOUN
cet-15421	85	42	.	.	PUNCT
cet-15421	86	1	this	this	PRON
cet-15421	86	2	suggests	suggest	VERB
cet-15421	86	3	that	that	SCONJ
cet-15421	86	4	the	the	DET
cet-15421	86	5	vae	vae	PROPN
cet-15421	86	6	-	-	PUNCT
cet-15421	86	7	generated	generate	VERB
cet-15421	86	8	molecules	molecule	NOUN
cet-15421	86	9	possess	possess	VERB
cet-15421	86	10	similar	similar	ADJ
cet-15421	86	11	property	property	NOUN
cet-15421	86	12	distributions	distribution	NOUN
cet-15421	86	13	to	to	ADP
cet-15421	86	14	the	the	DET
cet-15421	86	15	original	original	ADJ
cet-15421	86	16	datasets	dataset	NOUN
cet-15421	86	17	,	,	PUNCT
cet-15421	86	18	affirming	affirm	VERB
cet-15421	86	19	that	that	SCONJ
cet-15421	86	20	they	they	PRON
cet-15421	86	21	are	be	AUX
cet-15421	86	22	chemically	chemically	ADV
cet-15421	86	23	relevant	relevant	ADJ
cet-15421	86	24	and	and	CCONJ
cet-15421	86	25	consistent	consistent	ADJ
cet-15421	86	26	with	with	ADP
cet-15421	86	27	the	the	DET
cet-15421	86	28	original	original	ADJ
cet-15421	86	29	data	datum	NOUN
cet-15421	86	30	.	.	PUNCT
cet-15421	87	1	the	the	DET
cet-15421	87	2	fact	fact	NOUN
cet-15421	87	3	1024	1024	NUM
cet-15421	87	4	that	that	SCONJ
cet-15421	87	5	the	the	DET
cet-15421	87	6	generated	generate	VERB
cet-15421	87	7	molecules	molecule	NOUN
cet-15421	87	8	yield	yield	VERB
cet-15421	87	9	property	property	NOUN
cet-15421	87	10	predictions	prediction	NOUN
cet-15421	87	11	that	that	PRON
cet-15421	87	12	closely	closely	ADV
cet-15421	87	13	match	match	VERB
cet-15421	87	14	the	the	DET
cet-15421	87	15	original	original	ADJ
cet-15421	87	16	data	datum	NOUN
cet-15421	87	17	indicates	indicate	VERB
cet-15421	87	18	that	that	SCONJ
cet-15421	87	19	the	the	DET
cet-15421	87	20	gat	gat	NOUN
cet-15421	87	21	model	model	NOUN
cet-15421	87	22	,	,	PUNCT
cet-15421	87	23	when	when	SCONJ
cet-15421	87	24	trained	train	VERB
cet-15421	87	25	on	on	ADP
cet-15421	87	26	these	these	DET
cet-15421	87	27	augmented	augment	VERB
cet-15421	87	28	datasets	dataset	NOUN
cet-15421	87	29	,	,	PUNCT
cet-15421	87	30	can	can	AUX
cet-15421	87	31	generalize	generalize	VERB
cet-15421	87	32	effectively	effectively	ADV
cet-15421	87	33	to	to	ADP
cet-15421	87	34	new	new	ADJ
cet-15421	87	35	,	,	PUNCT
cet-15421	87	36	unseen	unseen	ADJ
cet-15421	87	37	molecules	molecule	NOUN
cet-15421	87	38	.	.	PUNCT
cet-15421	88	1	to	to	PART
cet-15421	88	2	assess	assess	VERB
cet-15421	88	3	the	the	DET
cet-15421	88	4	performance	performance	NOUN
cet-15421	88	5	of	of	ADP
cet-15421	88	6	the	the	DET
cet-15421	88	7	new	new	ADJ
cet-15421	88	8	model	model	NOUN
cet-15421	88	9	,	,	PUNCT
cet-15421	88	10	which	which	PRON
cet-15421	88	11	was	be	AUX
cet-15421	88	12	trained	train	VERB
cet-15421	88	13	on	on	ADP
cet-15421	88	14	a	a	DET
cet-15421	88	15	larger	large	ADJ
cet-15421	88	16	dataset	dataset	NOUN
cet-15421	88	17	consisting	consisting	NOUN
cet-15421	88	18	of	of	ADP
cet-15421	88	19	the	the	DET
cet-15421	88	20	vaegenerated	vaegenerate	VERB
cet-15421	88	21	dataset	dataset	NOUN
cet-15421	88	22	and	and	CCONJ
cet-15421	88	23	the	the	DET
cet-15421	88	24	original	original	ADJ
cet-15421	88	25	training	training	NOUN
cet-15421	88	26	dataset	dataset	NOUN
cet-15421	88	27	,	,	PUNCT
cet-15421	88	28	its	its	PRON
cet-15421	88	29	predictive	predictive	ADJ
cet-15421	88	30	accuracy	accuracy	NOUN
cet-15421	88	31	was	be	AUX
cet-15421	88	32	compared	compare	VERB
cet-15421	88	33	to	to	ADP
cet-15421	88	34	that	that	PRON
cet-15421	88	35	of	of	ADP
cet-15421	88	36	the	the	DET
cet-15421	88	37	initial	initial	ADJ
cet-15421	88	38	model	model	NOUN
cet-15421	88	39	trained	train	VERB
cet-15421	88	40	solely	solely	ADV
cet-15421	88	41	on	on	ADP
cet-15421	88	42	the	the	DET
cet-15421	88	43	original	original	ADJ
cet-15421	88	44	training	training	NOUN
cet-15421	88	45	data	datum	NOUN
cet-15421	88	46	.	.	PUNCT
cet-15421	89	1	the	the	DET
cet-15421	89	2	gat	gat	NOUN
cet-15421	89	3	model	model	NOUN
cet-15421	89	4	was	be	AUX
cet-15421	89	5	evaluated	evaluate	VERB
cet-15421	89	6	on	on	ADP
cet-15421	89	7	the	the	DET
cet-15421	89	8	same	same	ADJ
cet-15421	89	9	dedicated	dedicated	ADJ
cet-15421	89	10	test	test	NOUN
cet-15421	89	11	set	set	NOUN
cet-15421	89	12	,	,	PUNCT
cet-15421	89	13	which	which	PRON
cet-15421	89	14	was	be	AUX
cet-15421	89	15	not	not	PART
cet-15421	89	16	used	use	VERB
cet-15421	89	17	during	during	ADP
cet-15421	89	18	training	training	NOUN
cet-15421	89	19	and	and	CCONJ
cet-15421	89	20	contained	contain	VERB
cet-15421	89	21	no	no	DET
cet-15421	89	22	augmented	augment	VERB
cet-15421	89	23	data	datum	NOUN
cet-15421	89	24	.	.	PUNCT
cet-15421	90	1	this	this	DET
cet-15421	90	2	strict	strict	ADJ
cet-15421	90	3	separation	separation	NOUN
cet-15421	90	4	was	be	AUX
cet-15421	90	5	implemented	implement	VERB
cet-15421	90	6	to	to	PART
cet-15421	90	7	avoid	avoid	VERB
cet-15421	90	8	the	the	DET
cet-15421	90	9	data	data	NOUN
cet-15421	90	10	contamination	contamination	NOUN
cet-15421	90	11	issues	issue	NOUN
cet-15421	90	12	highlighted	highlight	VERB
cet-15421	90	13	in	in	ADP
cet-15421	90	14	prior	prior	ADJ
cet-15421	90	15	studies	study	NOUN
cet-15421	90	16	,	,	PUNCT
cet-15421	90	17	where	where	SCONJ
cet-15421	90	18	improper	improper	ADJ
cet-15421	90	19	splitting	splitting	NOUN
cet-15421	90	20	of	of	ADP
cet-15421	90	21	augmented	augment	VERB
cet-15421	90	22	datasets	dataset	NOUN
cet-15421	90	23	has	have	AUX
cet-15421	90	24	been	be	AUX
cet-15421	90	25	shown	show	VERB
cet-15421	90	26	to	to	PART
cet-15421	90	27	compromise	compromise	VERB
cet-15421	90	28	test	test	NOUN
cet-15421	90	29	set	set	VERB
cet-15421	90	30	integrity	integrity	NOUN
cet-15421	90	31	and	and	CCONJ
cet-15421	90	32	inflate	inflate	VERB
cet-15421	90	33	performance	performance	NOUN
cet-15421	90	34	metrics.(maleki	metrics.(maleki	PROPN
cet-15421	90	35	et	et	PROPN
cet-15421	90	36	al	al	PROPN
cet-15421	90	37	.	.	PROPN
cet-15421	90	38	2022	2022	NUM
cet-15421	90	39	)	)	PUNCT
cet-15421	90	40	the	the	DET
cet-15421	90	41	model	model	NOUN
cet-15421	90	42	was	be	AUX
cet-15421	90	43	trained	train	VERB
cet-15421	90	44	with	with	ADP
cet-15421	90	45	an	an	DET
cet-15421	90	46	optimized	optimize	VERB
cet-15421	90	47	number	number	NOUN
cet-15421	90	48	of	of	ADP
cet-15421	90	49	generated	generate	VERB
cet-15421	90	50	molecules	molecule	NOUN
cet-15421	90	51	in	in	ADP
cet-15421	90	52	the	the	DET
cet-15421	90	53	augmented	augment	VERB
cet-15421	90	54	data	datum	NOUN
cet-15421	90	55	,	,	PUNCT
cet-15421	90	56	to	to	PART
cet-15421	90	57	minimize	minimize	VERB
cet-15421	90	58	overfitting	overfitte	VERB
cet-15421	90	59	.	.	PUNCT
cet-15421	91	1	for	for	ADP
cet-15421	91	2	esol	esol	NOUN
cet-15421	91	3	,	,	PUNCT
cet-15421	91	4	synthetic	synthetic	ADJ
cet-15421	91	5	data	datum	NOUN
cet-15421	91	6	added	add	VERB
cet-15421	91	7	to	to	ADP
cet-15421	91	8	the	the	DET
cet-15421	91	9	902	902	NUM
cet-15421	91	10	-	-	PUNCT
cet-15421	91	11	molecule	molecule	NOUN
cet-15421	91	12	base	base	NOUN
cet-15421	91	13	was	be	AUX
cet-15421	91	14	902	902	NUM
cet-15421	91	15	molecules	molecule	NOUN
cet-15421	91	16	,	,	PUNCT
cet-15421	91	17	while	while	SCONJ
cet-15421	91	18	for	for	ADP
cet-15421	91	19	freesolv	freesolv	ADJ
cet-15421	91	20	,	,	PUNCT
cet-15421	91	21	the	the	DET
cet-15421	91	22	synthetic	synthetic	ADJ
cet-15421	91	23	data	datum	NOUN
cet-15421	91	24	added	add	VERB
cet-15421	91	25	to	to	ADP
cet-15421	91	26	the	the	DET
cet-15421	91	27	513	513	NUM
cet-15421	91	28	-	-	PUNCT
cet-15421	91	29	molecule	molecule	NOUN
cet-15421	91	30	base	base	NOUN
cet-15421	91	31	was	be	AUX
cet-15421	91	32	2052	2052	NUM
cet-15421	91	33	molecules	molecule	NOUN
cet-15421	91	34	.	.	PUNCT
cet-15421	92	1	test	test	NOUN
cet-15421	92	2	sets	set	NOUN
cet-15421	92	3	(	(	PUNCT
cet-15421	92	4	226	226	NUM
cet-15421	92	5	for	for	ADP
cet-15421	92	6	esol	esol	NOUN
cet-15421	92	7	and	and	CCONJ
cet-15421	92	8	129	129	NUM
cet-15421	92	9	for	for	ADP
cet-15421	92	10	freesolv	freesolv	ADJ
cet-15421	92	11	)	)	PUNCT
cet-15421	92	12	remained	remain	VERB
cet-15421	92	13	unchanged	unchanged	ADJ
cet-15421	92	14	.	.	PUNCT
cet-15421	93	1	the	the	DET
cet-15421	93	2	evaluation	evaluation	NOUN
cet-15421	93	3	metrics	metric	NOUN
cet-15421	93	4	used	use	VERB
cet-15421	93	5	were	be	AUX
cet-15421	93	6	the	the	DET
cet-15421	93	7	coefficient	coefficient	NOUN
cet-15421	93	8	of	of	ADP
cet-15421	93	9	determination	determination	NOUN
cet-15421	93	10	(	(	PUNCT
cet-15421	93	11	r²	r²	NOUN
cet-15421	93	12	)	)	PUNCT
cet-15421	93	13	and	and	CCONJ
cet-15421	93	14	mean	mean	VERB
cet-15421	93	15	squared	square	VERB
cet-15421	93	16	error	error	NOUN
cet-15421	93	17	(	(	PUNCT
cet-15421	93	18	mse	mse	NOUN
cet-15421	93	19	)	)	PUNCT
cet-15421	93	20	,	,	PUNCT
cet-15421	93	21	which	which	PRON
cet-15421	93	22	provide	provide	VERB
cet-15421	93	23	insights	insight	NOUN
cet-15421	93	24	into	into	ADP
cet-15421	93	25	the	the	DET
cet-15421	93	26	model	model	NOUN
cet-15421	93	27	's	's	PART
cet-15421	93	28	ability	ability	NOUN
cet-15421	93	29	to	to	PART
cet-15421	93	30	generalize	generalize	VERB
cet-15421	93	31	to	to	ADP
cet-15421	93	32	unseen	unseen	ADJ
cet-15421	93	33	data	datum	NOUN
cet-15421	93	34	figure	figure	NOUN
cet-15421	93	35	4	4	NUM
cet-15421	93	36	:	:	PUNCT
cet-15421	93	37	performance	performance	NOUN
cet-15421	93	38	of	of	ADP
cet-15421	93	39	gat	gat	NOUN
cet-15421	93	40	(	(	PUNCT
cet-15421	93	41	a	a	X
cet-15421	93	42	)	)	PUNCT
cet-15421	93	43	freesolv	freesolv	ADJ
cet-15421	93	44	dataset	dataset	NOUN
cet-15421	93	45	and	and	CCONJ
cet-15421	93	46	(	(	PUNCT
cet-15421	93	47	b	b	NOUN
cet-15421	93	48	)	)	PUNCT
cet-15421	93	49	esol	esol	PROPN
cet-15421	93	50	dataset	dataset	NOUN
cet-15421	93	51	.	.	PUNCT
cet-15421	94	1	for	for	ADP
cet-15421	94	2	the	the	DET
cet-15421	94	3	free	free	ADJ
cet-15421	94	4	energy	energy	NOUN
cet-15421	94	5	of	of	ADP
cet-15421	94	6	solvation	solvation	NOUN
cet-15421	94	7	(	(	PUNCT
cet-15421	94	8	freesolv	freesolv	ADJ
cet-15421	94	9	)	)	PUNCT
cet-15421	94	10	property	property	NOUN
cet-15421	94	11	,	,	PUNCT
cet-15421	94	12	the	the	DET
cet-15421	94	13	gat	gat	NOUN
cet-15421	94	14	model	model	NOUN
cet-15421	94	15	shows	show	VERB
cet-15421	94	16	a	a	DET
cet-15421	94	17	noticeable	noticeable	ADJ
cet-15421	94	18	improvement	improvement	NOUN
cet-15421	94	19	in	in	ADP
cet-15421	94	20	both	both	CCONJ
cet-15421	94	21	r²	r²	NOUN
cet-15421	94	22	and	and	CCONJ
cet-15421	94	23	mse	mse	NOUN
cet-15421	94	24	when	when	SCONJ
cet-15421	94	25	trained	train	VERB
cet-15421	94	26	on	on	ADP
cet-15421	94	27	the	the	DET
cet-15421	94	28	augmented	augment	VERB
cet-15421	94	29	dataset	dataset	NOUN
cet-15421	94	30	,	,	PUNCT
cet-15421	94	31	as	as	SCONJ
cet-15421	94	32	shown	show	VERB
cet-15421	94	33	in	in	ADP
cet-15421	94	34	table	table	NOUN
cet-15421	94	35	1	1	NUM
cet-15421	94	36	and	and	CCONJ
cet-15421	94	37	figure	figure	NOUN
cet-15421	94	38	4a	4a	NUM
cet-15421	94	39	.	.	PUNCT
cet-15421	95	1	specifically	specifically	ADV
cet-15421	95	2	,	,	PUNCT
cet-15421	95	3	the	the	DET
cet-15421	95	4	r²	r²	NOUN
cet-15421	95	5	value	value	NOUN
cet-15421	95	6	increases	increase	VERB
cet-15421	95	7	from	from	ADP
cet-15421	95	8	0.879	0.879	NUM
cet-15421	95	9	to	to	ADP
cet-15421	95	10	0.918	0.918	NUM
cet-15421	95	11	,	,	PUNCT
cet-15421	95	12	while	while	SCONJ
cet-15421	95	13	the	the	DET
cet-15421	95	14	mse	mse	NOUN
cet-15421	95	15	decreases	decrease	VERB
cet-15421	95	16	significantly	significantly	ADV
cet-15421	95	17	from	from	ADP
cet-15421	95	18	2.011	2.011	NUM
cet-15421	95	19	to	to	ADP
cet-15421	95	20	1.353	1.353	NUM
cet-15421	95	21	.	.	PUNCT
cet-15421	96	1	this	this	DET
cet-15421	96	2	improvement	improvement	NOUN
cet-15421	96	3	suggests	suggest	VERB
cet-15421	96	4	that	that	SCONJ
cet-15421	96	5	the	the	DET
cet-15421	96	6	vae	vae	PROPN
cet-15421	96	7	-	-	PUNCT
cet-15421	96	8	generated	generate	VERB
cet-15421	96	9	molecules	molecule	NOUN
cet-15421	96	10	help	help	VERB
cet-15421	96	11	the	the	DET
cet-15421	96	12	gat	gat	NOUN
cet-15421	96	13	model	model	NOUN
cet-15421	96	14	generalize	generalize	VERB
cet-15421	96	15	better	well	ADV
cet-15421	96	16	to	to	ADP
cet-15421	96	17	unseen	unseen	ADJ
cet-15421	96	18	data	datum	NOUN
cet-15421	96	19	,	,	PUNCT
cet-15421	96	20	making	make	VERB
cet-15421	96	21	more	more	ADV
cet-15421	96	22	accurate	accurate	ADJ
cet-15421	96	23	predictions	prediction	NOUN
cet-15421	96	24	for	for	ADP
cet-15421	96	25	the	the	DET
cet-15421	96	26	freesolv	freesolv	ADJ
cet-15421	96	27	property	property	NOUN
cet-15421	96	28	.	.	PUNCT
cet-15421	97	1	this	this	PRON
cet-15421	97	2	is	be	AUX
cet-15421	97	3	likely	likely	ADJ
cet-15421	97	4	due	due	ADP
cet-15421	97	5	to	to	ADP
cet-15421	97	6	the	the	DET
cet-15421	97	7	augmentation	augmentation	NOUN
cet-15421	97	8	providing	provide	VERB
cet-15421	97	9	the	the	DET
cet-15421	97	10	gat	gat	NOUN
cet-15421	97	11	model	model	NOUN
cet-15421	97	12	with	with	ADP
cet-15421	97	13	a	a	DET
cet-15421	97	14	more	more	ADV
cet-15421	97	15	diverse	diverse	ADJ
cet-15421	97	16	training	training	NOUN
cet-15421	97	17	set	set	NOUN
cet-15421	97	18	,	,	PUNCT
cet-15421	97	19	allowing	allow	VERB
cet-15421	97	20	it	it	PRON
cet-15421	97	21	to	to	PART
cet-15421	97	22	capture	capture	VERB
cet-15421	97	23	the	the	DET
cet-15421	97	24	underlying	underlie	VERB
cet-15421	97	25	molecular	molecular	ADJ
cet-15421	97	26	representations	representation	NOUN
cet-15421	97	27	more	more	ADV
cet-15421	97	28	effectively	effectively	ADV
cet-15421	97	29	.	.	PUNCT
cet-15421	98	1	for	for	ADP
cet-15421	98	2	the	the	DET
cet-15421	98	3	water	water	NOUN
cet-15421	98	4	solubility	solubility	NOUN
cet-15421	98	5	(	(	PUNCT
cet-15421	98	6	esol	esol	NOUN
cet-15421	98	7	)	)	PUNCT
cet-15421	98	8	property	property	NOUN
cet-15421	98	9	,	,	PUNCT
cet-15421	98	10	both	both	DET
cet-15421	98	11	models	model	NOUN
cet-15421	98	12	exhibit	exhibit	VERB
cet-15421	98	13	similar	similar	ADJ
cet-15421	98	14	trends	trend	NOUN
cet-15421	98	15	,	,	PUNCT
cet-15421	98	16	as	as	SCONJ
cet-15421	98	17	shown	show	VERB
cet-15421	98	18	in	in	ADP
cet-15421	98	19	table	table	NOUN
cet-15421	98	20	1	1	NUM
cet-15421	98	21	and	and	CCONJ
cet-15421	98	22	figure	figure	VERB
cet-15421	98	23	4b	4b	PROPN
cet-15421	98	24	.	.	PUNCT
cet-15421	99	1	the	the	DET
cet-15421	99	2	gat	gat	NOUN
cet-15421	99	3	model	model	NOUN
cet-15421	99	4	demonstrates	demonstrate	VERB
cet-15421	99	5	an	an	DET
cet-15421	99	6	improvement	improvement	NOUN
cet-15421	99	7	in	in	ADP
cet-15421	99	8	r²	r²	NOUN
cet-15421	99	9	,	,	PUNCT
cet-15421	99	10	increasing	increase	VERB
cet-15421	99	11	from	from	ADP
cet-15421	99	12	0.873	0.873	NUM
cet-15421	99	13	to	to	ADP
cet-15421	99	14	0.885	0.885	NUM
cet-15421	99	15	,	,	PUNCT
cet-15421	99	16	and	and	CCONJ
cet-15421	99	17	a	a	DET
cet-15421	99	18	corresponding	corresponding	ADJ
cet-15421	99	19	reduction	reduction	NOUN
cet-15421	99	20	in	in	ADP
cet-15421	99	21	mse	mse	NOUN
cet-15421	99	22	from	from	ADP
cet-15421	99	23	0.602	0.602	NUM
cet-15421	99	24	to	to	ADP
cet-15421	99	25	0.546	0.546	NUM
cet-15421	99	26	.	.	PUNCT
cet-15421	100	1	this	this	DET
cet-15421	100	2	improvement	improvement	NOUN
cet-15421	100	3	is	be	AUX
cet-15421	100	4	consistent	consistent	ADJ
cet-15421	100	5	with	with	ADP
cet-15421	100	6	the	the	DET
cet-15421	100	7	freesolv	freesolv	ADJ
cet-15421	100	8	results	result	NOUN
cet-15421	100	9	,	,	PUNCT
cet-15421	100	10	indicating	indicate	VERB
cet-15421	100	11	that	that	SCONJ
cet-15421	100	12	the	the	DET
cet-15421	100	13	gat	gat	NOUN
cet-15421	100	14	model	model	NOUN
cet-15421	100	15	benefits	benefit	NOUN
cet-15421	100	16	from	from	ADP
cet-15421	100	17	the	the	DET
cet-15421	100	18	additional	additional	ADJ
cet-15421	100	19	training	training	NOUN
cet-15421	100	20	examples	example	NOUN
cet-15421	100	21	generated	generate	VERB
cet-15421	100	22	by	by	ADP
cet-15421	100	23	the	the	DET
cet-15421	100	24	vae	vae	PROPN
cet-15421	100	25	,	,	PUNCT
cet-15421	100	26	which	which	PRON
cet-15421	100	27	likely	likely	ADV
cet-15421	100	28	contribute	contribute	VERB
cet-15421	100	29	to	to	ADP
cet-15421	100	30	improved	improve	VERB
cet-15421	100	31	generalization	generalization	NOUN
cet-15421	100	32	for	for	ADP
cet-15421	100	33	molecular	molecular	ADJ
cet-15421	100	34	properties	property	NOUN
cet-15421	100	35	in	in	ADP
cet-15421	100	36	low	low	ADJ
cet-15421	100	37	-	-	PUNCT
cet-15421	100	38	data	data	NOUN
cet-15421	100	39	regimes	regime	NOUN
cet-15421	100	40	.	.	PUNCT
cet-15421	100	41	1025	1025	NUM
cet-15421	100	42	table	table	NOUN
cet-15421	100	43	1	1	NUM
cet-15421	100	44	:	:	PUNCT
cet-15421	100	45	performance	performance	NOUN
cet-15421	100	46	comparison	comparison	NOUN
cet-15421	100	47	of	of	ADP
cet-15421	100	48	the	the	DET
cet-15421	100	49	gat	gat	NOUN
cet-15421	100	50	model	model	NOUN
cet-15421	100	51	with	with	ADP
cet-15421	100	52	and	and	CCONJ
cet-15421	100	53	without	without	ADP
cet-15421	100	54	vae	vae	NOUN
cet-15421	100	55	-	-	PUNCT
cet-15421	100	56	assisted	assist	VERB
cet-15421	100	57	data	datum	NOUN
cet-15421	100	58	augmentation	augmentation	NOUN
cet-15421	100	59	on	on	ADP
cet-15421	100	60	freesolv	freesolv	ADJ
cet-15421	100	61	and	and	CCONJ
cet-15421	100	62	esol	esol	ADJ
cet-15421	100	63	properties	property	NOUN
cet-15421	100	64	,	,	PUNCT
cet-15421	100	65	evaluated	evaluate	VERB
cet-15421	100	66	using	use	VERB
cet-15421	100	67	r²	r²	NOUN
cet-15421	100	68	and	and	CCONJ
cet-15421	100	69	mse	mse	NOUN
cet-15421	100	70	.	.	PUNCT
cet-15421	101	1	property	property	NOUN
cet-15421	101	2	without	without	ADP
cet-15421	101	3	data	datum	NOUN
cet-15421	101	4	augmentation	augmentation	NOUN
cet-15421	101	5	with	with	ADP
cet-15421	101	6	vae	vae	PROPN
cet-15421	101	7	with	with	ADP
cet-15421	101	8	data	datum	NOUN
cet-15421	101	9	augmentation	augmentation	NOUN
cet-15421	101	10	with	with	ADP
cet-15421	101	11	vae	vae	PROPN
cet-15421	101	12	r2	r2	PROPN
cet-15421	101	13	mse	mse	PROPN
cet-15421	101	14	r2	r2	PROPN
cet-15421	101	15	mse	mse	PROPN
cet-15421	101	16	free	free	ADJ
cet-15421	101	17	energy	energy	NOUN
cet-15421	101	18	of	of	ADP
cet-15421	101	19	solvation	solvation	NOUN
cet-15421	101	20	(	(	PUNCT
cet-15421	101	21	freesolv	freesolv	ADJ
cet-15421	101	22	)	)	PUNCT
cet-15421	101	23	0.879	0.879	NUM
cet-15421	101	24	2.011	2.011	NUM
cet-15421	101	25	0.918	0.918	NUM
cet-15421	101	26	1.353	1.353	NUM
cet-15421	101	27	water	water	NOUN
cet-15421	101	28	solubility	solubility	NOUN
cet-15421	101	29	(	(	PUNCT
cet-15421	101	30	esol	esol	PROPN
cet-15421	101	31	)	)	PUNCT
cet-15421	101	32	0.873	0.873	NUM
cet-15421	101	33	0.602	0.602	NUM
cet-15421	101	34	0.885	0.885	NUM
cet-15421	101	35	0.546	0.546	NUM
cet-15421	101	36	5	5	NUM
cet-15421	101	37	.	.	PUNCT
cet-15421	102	1	conclusion	conclusion	NOUN
cet-15421	102	2	this	this	DET
cet-15421	102	3	study	study	NOUN
cet-15421	102	4	demonstrates	demonstrate	VERB
cet-15421	102	5	the	the	DET
cet-15421	102	6	potential	potential	NOUN
cet-15421	102	7	of	of	ADP
cet-15421	102	8	variational	variational	ADJ
cet-15421	102	9	autoencoder	autoencoder	NOUN
cet-15421	102	10	(	(	PUNCT
cet-15421	102	11	vae)-assisted	vae)-assiste	VERB
cet-15421	102	12	data	data	NOUN
cet-15421	102	13	augmentation	augmentation	NOUN
cet-15421	102	14	to	to	PART
cet-15421	102	15	improve	improve	VERB
cet-15421	102	16	molecular	molecular	ADJ
cet-15421	102	17	property	property	NOUN
cet-15421	102	18	prediction	prediction	NOUN
cet-15421	102	19	in	in	ADP
cet-15421	102	20	low	low	ADJ
cet-15421	102	21	-	-	PUNCT
cet-15421	102	22	data	data	NOUN
cet-15421	102	23	regimes	regime	NOUN
cet-15421	102	24	.	.	PUNCT
cet-15421	103	1	by	by	ADP
cet-15421	103	2	generating	generate	VERB
cet-15421	103	3	chemically	chemically	ADV
cet-15421	103	4	valid	valid	ADJ
cet-15421	103	5	molecules	molecule	NOUN
cet-15421	103	6	that	that	PRON
cet-15421	103	7	align	align	VERB
cet-15421	103	8	with	with	ADP
cet-15421	103	9	the	the	DET
cet-15421	103	10	original	original	ADJ
cet-15421	103	11	dataset	dataset	NOUN
cet-15421	103	12	’s	’s	PART
cet-15421	103	13	chemical	chemical	NOUN
cet-15421	103	14	space	space	NOUN
cet-15421	103	15	,	,	PUNCT
cet-15421	103	16	the	the	DET
cet-15421	103	17	performance	performance	NOUN
cet-15421	103	18	of	of	ADP
cet-15421	103	19	the	the	DET
cet-15421	103	20	graph	graph	NOUN
cet-15421	103	21	attention	attention	NOUN
cet-15421	103	22	network	network	NOUN
cet-15421	103	23	(	(	PUNCT
cet-15421	103	24	gat	gat	NOUN
cet-15421	103	25	)	)	PUNCT
cet-15421	103	26	was	be	AUX
cet-15421	103	27	enhanced	enhance	VERB
cet-15421	103	28	on	on	ADP
cet-15421	103	29	the	the	DET
cet-15421	103	30	esol	esol	NOUN
cet-15421	103	31	and	and	CCONJ
cet-15421	103	32	freesolv	freesolv	ADJ
cet-15421	103	33	datasets	dataset	NOUN
cet-15421	103	34	.	.	PUNCT
cet-15421	104	1	specifically	specifically	ADV
cet-15421	104	2	,	,	PUNCT
cet-15421	104	3	for	for	ADP
cet-15421	104	4	the	the	DET
cet-15421	104	5	freesolv	freesolv	ADJ
cet-15421	104	6	dataset	dataset	NOUN
cet-15421	104	7	,	,	PUNCT
cet-15421	104	8	the	the	DET
cet-15421	104	9	gat	gat	NOUN
cet-15421	104	10	model	model	NOUN
cet-15421	104	11	achieved	achieve	VERB
cet-15421	104	12	a	a	DET
cet-15421	104	13	notable	notable	ADJ
cet-15421	104	14	improvement	improvement	NOUN
cet-15421	104	15	,	,	PUNCT
cet-15421	104	16	with	with	ADP
cet-15421	104	17	r²	r²	NOUN
cet-15421	104	18	increasing	increase	VERB
cet-15421	104	19	from	from	ADP
cet-15421	104	20	0.879	0.879	NUM
cet-15421	104	21	to	to	ADP
cet-15421	104	22	0.918	0.918	NUM
cet-15421	104	23	and	and	CCONJ
cet-15421	104	24	mse	mse	NOUN
cet-15421	104	25	decreasing	decrease	VERB
cet-15421	104	26	from	from	ADP
cet-15421	104	27	2.011	2.011	NUM
cet-15421	104	28	to	to	ADP
cet-15421	104	29	1.353	1.353	NUM
cet-15421	104	30	.	.	PUNCT
cet-15421	105	1	similarly	similarly	ADV
cet-15421	105	2	,	,	PUNCT
cet-15421	105	3	for	for	ADP
cet-15421	105	4	the	the	DET
cet-15421	105	5	esol	esol	PROPN
cet-15421	105	6	dataset	dataset	NOUN
cet-15421	105	7	,	,	PUNCT
cet-15421	105	8	the	the	DET
cet-15421	105	9	gat	gat	NOUN
cet-15421	105	10	model	model	NOUN
cet-15421	105	11	showed	show	VERB
cet-15421	105	12	an	an	DET
cet-15421	105	13	r²	r²	ADJ
cet-15421	105	14	increase	increase	NOUN
cet-15421	105	15	from	from	ADP
cet-15421	105	16	0.873	0.873	NUM
cet-15421	105	17	to	to	ADP
cet-15421	105	18	0.885	0.885	NUM
cet-15421	105	19	and	and	CCONJ
cet-15421	105	20	a	a	DET
cet-15421	105	21	reduction	reduction	NOUN
cet-15421	105	22	in	in	ADP
cet-15421	105	23	mse	mse	NOUN
cet-15421	105	24	from	from	ADP
cet-15421	105	25	0.602	0.602	NUM
cet-15421	105	26	to	to	ADP
cet-15421	105	27	0.546	0.546	NUM
cet-15421	105	28	.	.	PUNCT
cet-15421	106	1	these	these	DET
cet-15421	106	2	results	result	NOUN
cet-15421	106	3	highlight	highlight	VERB
cet-15421	106	4	the	the	DET
cet-15421	106	5	ability	ability	NOUN
cet-15421	106	6	of	of	ADP
cet-15421	106	7	vae	vae	PROPN
cet-15421	106	8	-	-	PUNCT
cet-15421	106	9	generated	generate	VERB
cet-15421	106	10	data	datum	NOUN
cet-15421	106	11	to	to	PART
cet-15421	106	12	provide	provide	VERB
cet-15421	106	13	additional	additional	ADJ
cet-15421	106	14	diversity	diversity	NOUN
cet-15421	106	15	and	and	CCONJ
cet-15421	106	16	improve	improve	VERB
cet-15421	106	17	model	model	NOUN
cet-15421	106	18	generalization	generalization	NOUN
cet-15421	106	19	in	in	ADP
cet-15421	106	20	molecular	molecular	ADJ
cet-15421	106	21	property	property	NOUN
cet-15421	106	22	prediction	prediction	NOUN
cet-15421	106	23	.	.	PUNCT
cet-15421	107	1	the	the	DET
cet-15421	107	2	findings	finding	NOUN
cet-15421	107	3	emphasize	emphasize	VERB
cet-15421	107	4	the	the	DET
cet-15421	107	5	importance	importance	NOUN
cet-15421	107	6	of	of	ADP
cet-15421	107	7	selecting	select	VERB
cet-15421	107	8	an	an	DET
cet-15421	107	9	appropriate	appropriate	ADJ
cet-15421	107	10	architecture	architecture	NOUN
cet-15421	107	11	,	,	PUNCT
cet-15421	107	12	as	as	SCONJ
cet-15421	107	13	the	the	DET
cet-15421	107	14	gat	gat	NOUN
cet-15421	107	15	model	model	NOUN
cet-15421	107	16	effectively	effectively	ADV
cet-15421	107	17	leveraged	leverage	VERB
cet-15421	107	18	the	the	DET
cet-15421	107	19	augmented	augment	VERB
cet-15421	107	20	dataset	dataset	NOUN
cet-15421	107	21	to	to	PART
cet-15421	107	22	achieve	achieve	VERB
cet-15421	107	23	significant	significant	ADJ
cet-15421	107	24	performance	performance	NOUN
cet-15421	107	25	gains	gain	NOUN
cet-15421	107	26	.	.	PUNCT
cet-15421	108	1	this	this	DET
cet-15421	108	2	work	work	NOUN
cet-15421	108	3	underscores	underscore	VERB
cet-15421	108	4	the	the	DET
cet-15421	108	5	value	value	NOUN
cet-15421	108	6	of	of	ADP
cet-15421	108	7	data	datum	NOUN
cet-15421	108	8	augmentation	augmentation	NOUN
cet-15421	108	9	strategies	strategy	NOUN
cet-15421	108	10	in	in	ADP
cet-15421	108	11	addressing	address	VERB
cet-15421	108	12	challenges	challenge	NOUN
cet-15421	108	13	associated	associate	VERB
cet-15421	108	14	with	with	ADP
cet-15421	108	15	limited	limited	ADJ
cet-15421	108	16	training	training	NOUN
cet-15421	108	17	data	datum	NOUN
cet-15421	108	18	in	in	ADP
cet-15421	108	19	molecular	molecular	ADJ
cet-15421	108	20	machine	machine	NOUN
cet-15421	108	21	learning	learning	NOUN
cet-15421	108	22	.	.	PUNCT
cet-15421	109	1	acknowledgments	acknowledgment	NOUN
cet-15421	109	2	this	this	DET
cet-15421	109	3	work	work	NOUN
cet-15421	109	4	was	be	AUX
cet-15421	109	5	supported	support	VERB
cet-15421	109	6	by	by	ADP
cet-15421	109	7	the	the	DET
cet-15421	109	8	u.s	u.s	PROPN
cet-15421	109	9	department	department	PROPN
cet-15421	109	10	of	of	ADP
cet-15421	109	11	energy	energy	NOUN
cet-15421	109	12	,	,	PUNCT
cet-15421	109	13	office	office	NOUN
cet-15421	109	14	of	of	ADP
cet-15421	109	15	science	science	NOUN
cet-15421	109	16	,	,	PUNCT
cet-15421	109	17	under	under	ADP
cet-15421	109	18	the	the	DET
cet-15421	109	19	office	office	NOUN
cet-15421	109	20	of	of	ADP
cet-15421	109	21	basic	basic	ADJ
cet-15421	109	22	energy	energy	NOUN
cet-15421	109	23	science	science	NOUN
cet-15421	109	24	separation	separation	NOUN
cet-15421	109	25	science	science	NOUN
cet-15421	109	26	program	program	PROPN
cet-15421	109	27	under	under	ADP
cet-15421	109	28	award	award	PROPN
cet-15421	109	29	no	no	INTJ
cet-15421	109	30	.	.	PUNCT
cet-15421	110	1	de	de	PROPN
cet-15421	110	2	-	-	PROPN
cet-15421	110	3	sc0022304	sc0022304	ADJ
cet-15421	110	4	.	.	PUNCT
cet-15421	111	1	the	the	DET
cet-15421	111	2	authors	author	NOUN
cet-15421	111	3	gratefully	gratefully	ADV
cet-15421	111	4	acknowledge	acknowledge	VERB
cet-15421	111	5	the	the	DET
cet-15421	111	6	computer	computer	NOUN
cet-15421	111	7	time	time	NOUN
cet-15421	111	8	allotted	allot	VERB
cet-15421	111	9	by	by	ADP
cet-15421	111	10	the	the	DET
cet-15421	111	11	high	high	ADJ
cet-15421	111	12	-	-	PUNCT
cet-15421	111	13	performance	performance	NOUN
cet-15421	111	14	computing	computing	NOUN
cet-15421	111	15	center	center	NOUN
cet-15421	111	16	(	(	PUNCT
cet-15421	111	17	hpc	hpc	PROPN
cet-15421	111	18	)	)	PUNCT
cet-15421	111	19	at	at	ADP
cet-15421	111	20	lsu	lsu	NOUN
cet-15421	111	21	and	and	CCONJ
cet-15421	111	22	the	the	DET
cet-15421	111	23	louisiana	louisiana	PROPN
cet-15421	111	24	network	network	PROPN
cet-15421	111	25	initiative	initiative	NOUN
cet-15421	111	26	.	.	PUNCT
cet-15421	112	1	references	reference	NOUN
cet-15421	112	2	ather	ather	PROPN
cet-15421	112	3	m.m	m.m	PROPN
cet-15421	112	4	.	.	PROPN
cet-15421	112	5	,	,	PUNCT
cet-15421	112	6	2024	2024	NUM
cet-15421	112	7	,	,	PUNCT
cet-15421	112	8	the	the	DET
cet-15421	112	9	fusion	fusion	NOUN
cet-15421	112	10	of	of	ADP
cet-15421	112	11	multilingual	multilingual	ADJ
cet-15421	112	12	semantic	semantic	ADJ
cet-15421	112	13	search	search	NOUN
cet-15421	112	14	and	and	CCONJ
cet-15421	112	15	large	large	ADJ
cet-15421	112	16	language	language	NOUN
cet-15421	112	17	models	model	NOUN
cet-15421	112	18	:	:	PUNCT
cet-15421	112	19	a	a	DET
cet-15421	112	20	new	new	ADJ
cet-15421	112	21	paradigm	paradigm	NOUN
cet-15421	112	22	for	for	ADP
cet-15421	112	23	enhanced	enhanced	ADJ
cet-15421	112	24	topic	topic	NOUN
cet-15421	112	25	exploration	exploration	NOUN
cet-15421	112	26	and	and	CCONJ
cet-15421	112	27	contextual	contextual	ADJ
cet-15421	112	28	search	search	NOUN
cet-15421	112	29	.	.	PUNCT
cet-15421	113	1	carleton	carleton	PROPN
cet-15421	113	2	university	university	PROPN
cet-15421	113	3	.	.	PUNCT
cet-15421	114	1	kipf	kipf	PROPN
cet-15421	114	2	t.n	t.n	PROPN
cet-15421	114	3	.	.	PROPN
cet-15421	114	4	,	,	PUNCT
cet-15421	114	5	welling	well	VERB
cet-15421	114	6	m.	m.	NOUN
cet-15421	114	7	,	,	PUNCT
cet-15421	114	8	2016	2016	NUM
cet-15421	114	9	,	,	PUNCT
cet-15421	114	10	semi	semi	ADJ
cet-15421	114	11	-	-	ADJ
cet-15421	114	12	supervised	supervised	ADJ
cet-15421	114	13	classification	classification	NOUN
cet-15421	114	14	with	with	ADP
cet-15421	114	15	graph	graph	NOUN
cet-15421	114	16	convolutional	convolutional	ADJ
cet-15421	114	17	networks	network	NOUN
cet-15421	114	18	.	.	PUNCT
cet-15421	115	1	arxiv	arxiv	PROPN
cet-15421	115	2	preprint	preprint	NOUN
cet-15421	115	3	arxiv:160902907	arxiv:160902907	NOUN
cet-15421	115	4	.	.	PUNCT
cet-15421	116	1	maleki	maleki	PROPN
cet-15421	116	2	f.	f.	PROPN
cet-15421	116	3	,	,	PUNCT
cet-15421	116	4	ovens	ovens	PROPN
cet-15421	116	5	k.	k.	PROPN
cet-15421	116	6	,	,	PUNCT
cet-15421	116	7	gupta	gupta	PROPN
cet-15421	116	8	r.	r.	PROPN
cet-15421	116	9	,	,	PUNCT
cet-15421	116	10	reinhold	reinhold	PROPN
cet-15421	116	11	c.	c.	PROPN
cet-15421	116	12	,	,	PUNCT
cet-15421	116	13	spatz	spatz	PROPN
cet-15421	116	14	a.	a.	PROPN
cet-15421	116	15	,	,	PUNCT
cet-15421	116	16	forghani	forghani	PROPN
cet-15421	116	17	r.	r.	PROPN
cet-15421	116	18	,	,	PUNCT
cet-15421	116	19	2022	2022	NUM
cet-15421	116	20	,	,	PUNCT
cet-15421	116	21	generalizability	generalizability	NOUN
cet-15421	116	22	of	of	ADP
cet-15421	116	23	machine	machine	NOUN
cet-15421	116	24	learning	learning	NOUN
cet-15421	116	25	models	model	NOUN
cet-15421	116	26	:	:	PUNCT
cet-15421	116	27	quantitative	quantitative	ADJ
cet-15421	116	28	evaluation	evaluation	NOUN
cet-15421	116	29	of	of	ADP
cet-15421	116	30	three	three	NUM
cet-15421	116	31	methodological	methodological	ADJ
cet-15421	116	32	pitfalls	pitfall	NOUN
cet-15421	116	33	.	.	PUNCT
cet-15421	117	1	radiology	radiology	NOUN
cet-15421	117	2	:	:	PUNCT
cet-15421	117	3	artificial	artificial	ADJ
cet-15421	117	4	intelligence	intelligence	NOUN
cet-15421	117	5	.	.	PUNCT
cet-15421	118	1	5(1):e220028	5(1):e220028	NUM
cet-15421	118	2	.	.	PUNCT
cet-15421	118	3	naghshnejad	naghshnejad	PROPN
cet-15421	118	4	p.	p.	PROPN
cet-15421	118	5	,	,	PUNCT
cet-15421	118	6	theis	theis	PROPN
cet-15421	118	7	marchan	marchan	PROPN
cet-15421	118	8	g.	g.	PROPN
cet-15421	118	9	,	,	PUNCT
cet-15421	118	10	olayiwola	olayiwola	PROPN
cet-15421	118	11	t.	t.	PROPN
cet-15421	118	12	,	,	PUNCT
cet-15421	118	13	kumar	kumar	PROPN
cet-15421	118	14	r.	r.	PROPN
cet-15421	118	15	,	,	PUNCT
cet-15421	118	16	romagnoli	romagnoli	PROPN
cet-15421	118	17	j.	j.	PROPN
cet-15421	118	18	,	,	PUNCT
cet-15421	118	19	2024	2024	NUM
cet-15421	118	20	,	,	PUNCT
cet-15421	118	21	graph	graph	NOUN
cet-15421	118	22	-	-	PUNCT
cet-15421	118	23	based	base	VERB
cet-15421	118	24	modeling	modeling	NOUN
cet-15421	118	25	and	and	CCONJ
cet-15421	118	26	molecular	molecular	ADJ
cet-15421	118	27	dynamics	dynamic	NOUN
cet-15421	118	28	for	for	ADP
cet-15421	118	29	ion	ion	NOUN
cet-15421	118	30	activity	activity	NOUN
cet-15421	118	31	coefficient	coefficient	NOUN
cet-15421	118	32	prediction	prediction	NOUN
cet-15421	118	33	in	in	ADP
cet-15421	118	34	polymeric	polymeric	ADJ
cet-15421	118	35	ion	ion	NOUN
cet-15421	118	36	-	-	PUNCT
cet-15421	118	37	exchange	exchange	NOUN
cet-15421	118	38	membranes	membrane	NOUN
cet-15421	118	39	.	.	PUNCT
cet-15421	119	1	industrial	industrial	PROPN
cet-15421	119	2	&	&	CCONJ
cet-15421	119	3	engineering	engineer	VERB
cet-15421	119	4	chemistry	chemistry	NOUN
cet-15421	119	5	research	research	NOUN
cet-15421	119	6	.	.	PUNCT
cet-15421	120	1	nnadili	nnadili	ADJ
cet-15421	120	2	m.	m.	PROPN
cet-15421	120	3	,	,	PUNCT
cet-15421	120	4	okafor	okafor	PROPN
cet-15421	120	5	a.n	a.n	PROPN
cet-15421	120	6	.	.	PROPN
cet-15421	120	7	,	,	PUNCT
cet-15421	120	8	olayiwola	olayiwola	PROPN
cet-15421	120	9	t.	t.	PROPN
cet-15421	120	10	,	,	PUNCT
cet-15421	120	11	akinpelu	akinpelu	PROPN
cet-15421	120	12	d.	d.	PROPN
cet-15421	120	13	,	,	PUNCT
cet-15421	120	14	kumar	kumar	PROPN
cet-15421	120	15	r.	r.	PROPN
cet-15421	120	16	,	,	PUNCT
cet-15421	120	17	romagnoli	romagnoli	PROPN
cet-15421	120	18	j.a	j.a	PROPN
cet-15421	120	19	.	.	PROPN
cet-15421	120	20	,	,	PUNCT
cet-15421	120	21	2024	2024	NUM
cet-15421	120	22	,	,	PUNCT
cet-15421	120	23	surfactant	surfactant	NOUN
cet-15421	120	24	-	-	PUNCT
cet-15421	120	25	specific	specific	ADJ
cet-15421	120	26	aidriven	aidriven	ADJ
cet-15421	120	27	molecular	molecular	ADJ
cet-15421	120	28	design	design	NOUN
cet-15421	120	29	:	:	PUNCT
cet-15421	120	30	integrating	integrate	VERB
cet-15421	120	31	generative	generative	ADJ
cet-15421	120	32	models	model	NOUN
cet-15421	120	33	,	,	PUNCT
cet-15421	120	34	predictive	predictive	ADJ
cet-15421	120	35	modeling	modeling	NOUN
cet-15421	120	36	,	,	PUNCT
cet-15421	120	37	and	and	CCONJ
cet-15421	120	38	reinforcement	reinforcement	NOUN
cet-15421	120	39	learning	learning	NOUN
cet-15421	120	40	for	for	ADP
cet-15421	120	41	tailored	tailor	VERB
cet-15421	120	42	surfactant	surfactant	ADJ
cet-15421	120	43	synthesis	synthesis	NOUN
cet-15421	120	44	.	.	PUNCT
cet-15421	121	1	industrial	industrial	PROPN
cet-15421	121	2	&	&	CCONJ
cet-15421	121	3	engineering	engineer	VERB
cet-15421	121	4	chemistry	chemistry	NOUN
cet-15421	121	5	research	research	NOUN
cet-15421	121	6	.	.	PUNCT
cet-15421	122	1	63(14):6313	63(14):6313	NUM
cet-15421	122	2	-	-	SYM
cet-15421	122	3	6324	6324	NUM
cet-15421	122	4	.	.	PUNCT
cet-15421	123	1	velickovic	velickovic	PROPN
cet-15421	123	2	p.	p.	PROPN
cet-15421	123	3	,	,	PUNCT
cet-15421	123	4	cucurull	cucurull	PROPN
cet-15421	123	5	g.	g.	PROPN
cet-15421	123	6	,	,	PUNCT
cet-15421	123	7	casanova	casanova	PROPN
cet-15421	123	8	a.	a.	PROPN
cet-15421	123	9	,	,	PUNCT
cet-15421	123	10	romero	romero	PROPN
cet-15421	123	11	a.	a.	PROPN
cet-15421	123	12	,	,	PUNCT
cet-15421	123	13	lio	lio	PROPN
cet-15421	123	14	p.	p.	PROPN
cet-15421	123	15	,	,	PUNCT
cet-15421	123	16	bengio	bengio	PROPN
cet-15421	123	17	y.	y.	PROPN
cet-15421	123	18	,	,	PUNCT
cet-15421	123	19	2017	2017	NUM
cet-15421	123	20	,	,	PUNCT
cet-15421	123	21	graph	graph	VERB
cet-15421	123	22	attention	attention	NOUN
cet-15421	123	23	networks	network	NOUN
cet-15421	123	24	.	.	PUNCT
cet-15421	124	1	stat	stat	NOUN
cet-15421	124	2	.	.	PUNCT
cet-15421	125	1	1050(20):10	1050(20):10	NUM
cet-15421	125	2	-	-	SYM
cet-15421	125	3	48550	48550	NUM
cet-15421	125	4	.	.	PUNCT
cet-15421	126	1	wu	wu	PROPN
cet-15421	126	2	z.	z.	PROPN
cet-15421	126	3	,	,	PUNCT
cet-15421	126	4	ramsundar	ramsundar	PROPN
cet-15421	126	5	b.	b.	PROPN
cet-15421	126	6	,	,	PUNCT
cet-15421	126	7	feinberg	feinberg	PROPN
cet-15421	126	8	e.n	e.n	PROPN
cet-15421	126	9	.	.	PROPN
cet-15421	126	10	,	,	PUNCT
cet-15421	126	11	gomes	gomes	PROPN
cet-15421	126	12	j.	j.	PROPN
cet-15421	126	13	,	,	PUNCT
cet-15421	126	14	geniesse	geniesse	PROPN
cet-15421	126	15	c.	c.	PROPN
cet-15421	126	16	,	,	PUNCT
cet-15421	126	17	pappu	pappu	PROPN
cet-15421	126	18	a.s	a.s	PROPN
cet-15421	126	19	.	.	PROPN
cet-15421	126	20	,	,	PUNCT
cet-15421	126	21	leswing	leswing	PROPN
cet-15421	126	22	k.	k.	PROPN
cet-15421	126	23	,	,	PUNCT
cet-15421	126	24	pande	pande	NOUN
cet-15421	126	25	v.	v.	ADV
cet-15421	126	26	,	,	PUNCT
cet-15421	126	27	2018	2018	NUM
cet-15421	126	28	.	.	PUNCT
cet-15421	127	1	moleculenet	moleculenet	PROPN
cet-15421	127	2	:	:	PUNCT
cet-15421	127	3	a	a	DET
cet-15421	127	4	benchmark	benchmark	NOUN
cet-15421	127	5	for	for	ADP
cet-15421	127	6	molecular	molecular	ADJ
cet-15421	127	7	machine	machine	NOUN
cet-15421	127	8	learning	learning	NOUN
cet-15421	127	9	.	.	PUNCT
cet-15421	128	1	chemical	chemical	NOUN
cet-15421	128	2	science	science	NOUN
cet-15421	128	3	.	.	PUNCT
cet-15421	129	1	9(2):513	9(2):513	NUM
cet-15421	129	2	-	-	SYM
cet-15421	129	3	530	530	NUM
cet-15421	129	4	.	.	PUNCT
cet-15421	130	1	zhang	zhang	PROPN
cet-15421	130	2	s.	s.	PROPN
cet-15421	130	3	,	,	PUNCT
cet-15421	130	4	tong	tong	PROPN
cet-15421	130	5	h.	h.	PROPN
cet-15421	130	6	,	,	PUNCT
cet-15421	130	7	xu	xu	PROPN
cet-15421	130	8	j.	j.	PROPN
cet-15421	130	9	,	,	PUNCT
cet-15421	130	10	maciejewski	maciejewski	PROPN
cet-15421	130	11	r.	r.	PROPN
cet-15421	130	12	,	,	PUNCT
cet-15421	130	13	2019	2019	NUM
cet-15421	130	14	,	,	PUNCT
cet-15421	130	15	graph	graph	VERB
cet-15421	130	16	convolutional	convolutional	ADJ
cet-15421	130	17	networks	network	NOUN
cet-15421	130	18	:	:	PUNCT
cet-15421	130	19	a	a	DET
cet-15421	130	20	comprehensive	comprehensive	ADJ
cet-15421	130	21	review	review	NOUN
cet-15421	130	22	.	.	PUNCT
cet-15421	131	1	computational	computational	ADJ
cet-15421	131	2	social	social	ADJ
cet-15421	131	3	networks	network	NOUN
cet-15421	131	4	.	.	PUNCT
cet-15421	132	1	6(1):1	6(1):1	X
cet-15421	132	2	-	-	PUNCT
cet-15421	132	3	23	23	NUM
cet-15421	132	4	.	.	PUNCT
cet-15421	133	1	1026	1026	NUM
cet-15421	133	2	cet-vol117-b.pdf	cet-vol117-b.pdf	X
cet-15421	133	3	31theismarchan.pdf	31theismarchan.pdf	NUM
cet-15421	133	4	vae	vae	NOUN
cet-15421	133	5	-	-	PUNCT
cet-15421	133	6	assisted	assist	VERB
cet-15421	133	7	data	datum	NOUN
cet-15421	133	8	augmentation	augmentation	NOUN
cet-15421	133	9	for	for	ADP
cet-15421	133	10	improved	improve	VERB
cet-15421	133	11	molecular	molecular	ADJ
cet-15421	133	12	prediction	prediction	NOUN
cet-15421	133	13	with	with	ADP
cet-15421	133	14	graph	graph	NOUN
cet-15421	133	15	neural	neural	ADJ
cet-15421	133	16	networks	network	NOUN
cet-15421	133	17	(	(	PUNCT
cet-15421	133	18	gnns	gnns	NOUN
cet-15421	133	19	)	)	PUNCT
cet-15421	133	20	in	in	ADP
cet-15421	133	21	low	low	ADJ
cet-15421	133	22	-	-	PUNCT
cet-15421	133	23	data	data	NOUN
cet-15421	133	24	regimes	regime	NOUN