id	sid	tid	token	lemma	pos
cet-15115	1	1	doi	doi	NOUN
cet-15115	1	2	:	:	PUNCT
cet-15115	1	3	10.3303	10.3303	NUM
cet-15115	1	4	/	/	SYM
cet-15115	1	5	cet25116007	cet25116007	ADJ
cet-15115	1	6	paper	paper	NOUN
cet-15115	1	7	received	receive	VERB
cet-15115	1	8	:	:	PUNCT
cet-15115	1	9	13	13	NUM
cet-15115	1	10	december	december	PROPN
cet-15115	1	11	2024	2024	NUM
cet-15115	1	12	;	;	PUNCT
cet-15115	1	13	revised	revise	VERB
cet-15115	1	14	:	:	PUNCT
cet-15115	1	15	1	1	NUM
cet-15115	1	16	february	february	NOUN
cet-15115	1	17	2025	2025	NUM
cet-15115	1	18	;	;	PUNCT
cet-15115	1	19	accepted	accept	VERB
cet-15115	1	20	:	:	PUNCT
cet-15115	1	21	17	17	NUM
cet-15115	1	22	april	april	PROPN
cet-15115	1	23	2025	2025	NUM
cet-15115	1	24	please	please	INTJ
cet-15115	1	25	cite	cite	VERB
cet-15115	1	26	this	this	DET
cet-15115	1	27	article	article	NOUN
cet-15115	1	28	as	as	ADP
cet-15115	1	29	:	:	PUNCT
cet-15115	1	30	fayet	fayet	PROPN
cet-15115	1	31	g.	g.	PROPN
cet-15115	1	32	,	,	PUNCT
cet-15115	1	33	helou	helou	NOUN
cet-15115	1	34	n.	n.	PROPN
cet-15115	1	35	,	,	PUNCT
cet-15115	1	36	rotureau	rotureau	PROPN
cet-15115	1	37	p.	p.	PROPN
cet-15115	1	38	,	,	PUNCT
cet-15115	1	39	2025	2025	NUM
cet-15115	1	40	,	,	PUNCT
cet-15115	1	41	can	can	AUX
cet-15115	1	42	ai	ai	VERB
cet-15115	1	43	revolutionize	revolutionize	VERB
cet-15115	1	44	qspr	qspr	NOUN
cet-15115	1	45	models	model	NOUN
cet-15115	1	46	for	for	ADP
cet-15115	1	47	the	the	DET
cet-15115	1	48	chemical	chemical	NOUN
cet-15115	1	49	mixtures	mixture	NOUN
cet-15115	1	50	hazards	hazard	NOUN
cet-15115	1	51	?	?	PUNCT
cet-15115	1	52	,	,	PUNCT
cet-15115	1	53	chemical	chemical	ADJ
cet-15115	1	54	engineering	engineering	NOUN
cet-15115	1	55	transactions	transaction	NOUN
cet-15115	1	56	,	,	PUNCT
cet-15115	1	57	116	116	NUM
cet-15115	1	58	,	,	PUNCT
cet-15115	1	59	37	37	NUM
cet-15115	1	60	-	-	SYM
cet-15115	1	61	42	42	NUM
cet-15115	1	62	doi:10.3303	doi:10.3303	NOUN
cet-15115	1	63	/	/	SYM
cet-15115	1	64	cet25116007	cet25116007	ADJ
cet-15115	1	65	chemical	chemical	PROPN
cet-15115	1	66	engineering	engineering	NOUN
cet-15115	1	67	transactions	transaction	NOUN
cet-15115	1	68	vol	vol	NOUN
cet-15115	1	69	.	.	PROPN
cet-15115	2	1	116	116	NUM
cet-15115	2	2	,	,	PUNCT
cet-15115	3	1	2025	2025	NUM
cet-15115	3	2	a	a	DET
cet-15115	3	3	publication	publication	NOUN
cet-15115	3	4	of	of	ADP
cet-15115	3	5	the	the	DET
cet-15115	3	6	italian	italian	ADJ
cet-15115	3	7	association	association	NOUN
cet-15115	3	8	of	of	ADP
cet-15115	3	9	chemical	chemical	PROPN
cet-15115	3	10	engineering	engineering	NOUN
cet-15115	3	11	online	online	ADV
cet-15115	3	12	at	at	ADP
cet-15115	3	13	www.cetjournal.it	www.cetjournal.it	PROPN
cet-15115	3	14	guest	guest	NOUN
cet-15115	3	15	editors	editor	NOUN
cet-15115	3	16	:	:	PUNCT
cet-15115	3	17	bruno	bruno	PROPN
cet-15115	3	18	fabiano	fabiano	PROPN
cet-15115	3	19	,	,	PUNCT
cet-15115	3	20	valerio	valerio	PROPN
cet-15115	3	21	cozzani	cozzani	PROPN
cet-15115	3	22	copyright	copyright	NOUN
cet-15115	3	23	©	©	PROPN
cet-15115	3	24	2025	2025	NUM
cet-15115	3	25	,	,	PUNCT
cet-15115	3	26	aidic	aidic	ADJ
cet-15115	3	27	servizi	servizi	PROPN
cet-15115	3	28	s.r.l	s.r.l	NOUN
cet-15115	3	29	.	.	PUNCT
cet-15115	4	1	isbn	isbn	PROPN
cet-15115	4	2	979	979	NUM
cet-15115	4	3	-	-	SYM
cet-15115	4	4	12	12	NUM
cet-15115	4	5	-	-	PUNCT
cet-15115	4	6	81206	81206	NUM
cet-15115	4	7	-	-	SYM
cet-15115	4	8	18	18	NUM
cet-15115	4	9	-	-	SYM
cet-15115	4	10	2	2	NUM
cet-15115	4	11	;	;	PUNCT
cet-15115	4	12	issn	issn	PROPN
cet-15115	4	13	2283	2283	NUM
cet-15115	4	14	-	-	SYM
cet-15115	4	15	9216	9216	NUM
cet-15115	4	16	can	can	AUX
cet-15115	4	17	ai	ai	VERB
cet-15115	4	18	revolutionize	revolutionize	ADJ
cet-15115	4	19	qspr	qspr	NOUN
cet-15115	4	20	models	model	NOUN
cet-15115	4	21	for	for	ADP
cet-15115	4	22	the	the	DET
cet-15115	4	23	chemical	chemical	NOUN
cet-15115	4	24	mixtures	mixture	NOUN
cet-15115	4	25	hazards	hazard	NOUN
cet-15115	4	26	?	?	PUNCT
cet-15115	5	1	guillaume	guillaume	PROPN
cet-15115	5	2	fayet	fayet	PROPN
cet-15115	5	3	*	*	PROPN
cet-15115	5	4	,	,	PUNCT
cet-15115	5	5	nour	nour	PROPN
cet-15115	5	6	helou	helou	PROPN
cet-15115	5	7	,	,	PUNCT
cet-15115	5	8	patricia	patricia	PROPN
cet-15115	5	9	rotureau	rotureau	PROPN
cet-15115	5	10	ineris	ineris	PROPN
cet-15115	5	11	,	,	PUNCT
cet-15115	5	12	parc	parc	X
cet-15115	5	13	technologique	technologique	PROPN
cet-15115	5	14	alata	alata	PROPN
cet-15115	5	15	,	,	PUNCT
cet-15115	5	16	bp2	bp2	PROPN
cet-15115	5	17	,	,	PUNCT
cet-15115	5	18	60550	60550	NUM
cet-15115	5	19	verneuil	verneuil	NOUN
cet-15115	5	20	-	-	PUNCT
cet-15115	5	21	en	en	NOUN
cet-15115	5	22	-	-	PUNCT
cet-15115	5	23	halatte	halatte	NOUN
cet-15115	5	24	guillaume.fayet@ineris.fr	guillaume.fayet@ineris.fr	NOUN
cet-15115	5	25	the	the	DET
cet-15115	5	26	physical	physical	ADJ
cet-15115	5	27	hazards	hazard	NOUN
cet-15115	5	28	of	of	ADP
cet-15115	5	29	chemical	chemical	ADJ
cet-15115	5	30	mixtures	mixture	NOUN
cet-15115	5	31	are	be	AUX
cet-15115	5	32	typically	typically	ADV
cet-15115	5	33	characterized	characterize	VERB
cet-15115	5	34	using	use	VERB
cet-15115	5	35	experimental	experimental	ADJ
cet-15115	5	36	tools	tool	NOUN
cet-15115	5	37	that	that	PRON
cet-15115	5	38	could	could	AUX
cet-15115	5	39	benefit	benefit	VERB
cet-15115	5	40	to	to	PART
cet-15115	5	41	be	be	AUX
cet-15115	5	42	prioritized	prioritize	VERB
cet-15115	5	43	by	by	ADP
cet-15115	5	44	using	use	VERB
cet-15115	5	45	predictive	predictive	ADJ
cet-15115	5	46	methods	method	NOUN
cet-15115	5	47	.	.	PUNCT
cet-15115	6	1	indeed	indeed	ADV
cet-15115	6	2	,	,	PUNCT
cet-15115	6	3	experimental	experimental	ADJ
cet-15115	6	4	tests	test	NOUN
cet-15115	6	5	can	can	AUX
cet-15115	6	6	be	be	AUX
cet-15115	6	7	costly	costly	ADJ
cet-15115	6	8	,	,	PUNCT
cet-15115	6	9	complex	complex	ADJ
cet-15115	6	10	,	,	PUNCT
cet-15115	6	11	timeconsuming	timeconsuming	ADJ
cet-15115	6	12	,	,	PUNCT
cet-15115	6	13	and	and	CCONJ
cet-15115	6	14	potentially	potentially	ADV
cet-15115	6	15	dangerous	dangerous	ADJ
cet-15115	6	16	for	for	ADP
cet-15115	6	17	the	the	DET
cet-15115	6	18	operator	operator	NOUN
cet-15115	6	19	.	.	PUNCT
cet-15115	7	1	in	in	ADP
cet-15115	7	2	the	the	DET
cet-15115	7	3	last	last	ADJ
cet-15115	7	4	decades	decade	NOUN
cet-15115	7	5	,	,	PUNCT
cet-15115	7	6	particularly	particularly	ADV
cet-15115	7	7	with	with	ADP
cet-15115	7	8	the	the	DET
cet-15115	7	9	implementation	implementation	NOUN
cet-15115	7	10	of	of	ADP
cet-15115	7	11	the	the	DET
cet-15115	7	12	reach	reach	NOUN
cet-15115	7	13	regulation	regulation	NOUN
cet-15115	7	14	,	,	PUNCT
cet-15115	7	15	predictive	predictive	ADJ
cet-15115	7	16	methods	method	NOUN
cet-15115	7	17	such	such	ADJ
cet-15115	7	18	as	as	ADP
cet-15115	7	19	qsar	qsar	NOUN
cet-15115	7	20	/	/	SYM
cet-15115	7	21	qspr	qspr	NOUN
cet-15115	7	22	(	(	PUNCT
cet-15115	7	23	quantitative	quantitative	ADJ
cet-15115	7	24	structure	structure	NOUN
cet-15115	7	25	-	-	PUNCT
cet-15115	7	26	activity	activity	NOUN
cet-15115	7	27	/	/	SYM
cet-15115	7	28	property	property	NOUN
cet-15115	7	29	relationships	relationship	NOUN
cet-15115	7	30	)	)	PUNCT
cet-15115	7	31	have	have	AUX
cet-15115	7	32	been	be	AUX
cet-15115	7	33	encouraged	encourage	VERB
cet-15115	7	34	and	and	CCONJ
cet-15115	7	35	utilized	utilize	VERB
cet-15115	7	36	as	as	ADP
cet-15115	7	37	rapid	rapid	ADJ
cet-15115	7	38	and	and	CCONJ
cet-15115	7	39	economical	economical	ADJ
cet-15115	7	40	alternatives	alternative	NOUN
cet-15115	7	41	to	to	ADP
cet-15115	7	42	experimental	experimental	ADJ
cet-15115	7	43	testing	testing	NOUN
cet-15115	7	44	for	for	ADP
cet-15115	7	45	determining	determine	VERB
cet-15115	7	46	(	(	PUNCT
cet-15115	7	47	eco)toxicological	eco)toxicological	ADJ
cet-15115	7	48	and	and	CCONJ
cet-15115	7	49	physical	physical	ADJ
cet-15115	7	50	hazards	hazard	NOUN
cet-15115	7	51	of	of	ADP
cet-15115	7	52	chemical	chemical	ADJ
cet-15115	7	53	substances	substance	NOUN
cet-15115	7	54	.	.	PUNCT
cet-15115	8	1	initially	initially	ADV
cet-15115	8	2	designed	design	VERB
cet-15115	8	3	for	for	ADP
cet-15115	8	4	pure	pure	ADJ
cet-15115	8	5	compounds	compound	NOUN
cet-15115	8	6	,	,	PUNCT
cet-15115	8	7	adaptations	adaptation	NOUN
cet-15115	8	8	of	of	ADP
cet-15115	8	9	the	the	DET
cet-15115	8	10	qspr	qspr	NOUN
cet-15115	8	11	approach	approach	NOUN
cet-15115	8	12	were	be	AUX
cet-15115	8	13	proposed	propose	VERB
cet-15115	8	14	to	to	PART
cet-15115	8	15	predict	predict	VERB
cet-15115	8	16	the	the	DET
cet-15115	8	17	properties	property	NOUN
cet-15115	8	18	of	of	ADP
cet-15115	8	19	mixtures	mixture	NOUN
cet-15115	8	20	even	even	ADV
cet-15115	8	21	if	if	SCONJ
cet-15115	8	22	their	their	PRON
cet-15115	8	23	development	development	NOUN
cet-15115	8	24	,	,	PUNCT
cet-15115	8	25	in	in	ADP
cet-15115	8	26	particular	particular	ADJ
cet-15115	8	27	for	for	ADP
cet-15115	8	28	physical	physical	ADJ
cet-15115	8	29	hazards	hazard	NOUN
cet-15115	8	30	,	,	PUNCT
cet-15115	8	31	is	be	AUX
cet-15115	8	32	still	still	ADV
cet-15115	8	33	an	an	DET
cet-15115	8	34	emerging	emerge	VERB
cet-15115	8	35	field	field	NOUN
cet-15115	8	36	.	.	PUNCT
cet-15115	9	1	indeed	indeed	ADV
cet-15115	9	2	,	,	PUNCT
cet-15115	9	3	existing	exist	VERB
cet-15115	9	4	qspr	qspr	NOUN
cet-15115	9	5	models	model	NOUN
cet-15115	9	6	still	still	ADV
cet-15115	9	7	present	present	VERB
cet-15115	9	8	some	some	DET
cet-15115	9	9	limitations	limitation	NOUN
cet-15115	9	10	to	to	PART
cet-15115	9	11	complement	complement	VERB
cet-15115	9	12	mixing	mixing	NOUN
cet-15115	9	13	rules	rule	NOUN
cet-15115	9	14	and	and	CCONJ
cet-15115	9	15	experimental	experimental	ADJ
cet-15115	9	16	approaches	approach	NOUN
cet-15115	9	17	,	,	PUNCT
cet-15115	9	18	and	and	CCONJ
cet-15115	9	19	there	there	PRON
cet-15115	9	20	is	be	VERB
cet-15115	9	21	a	a	DET
cet-15115	9	22	need	need	NOUN
cet-15115	9	23	for	for	ADP
cet-15115	9	24	new	new	ADJ
cet-15115	9	25	and	and	CCONJ
cet-15115	9	26	more	more	ADV
cet-15115	9	27	reliable	reliable	ADJ
cet-15115	9	28	models	model	NOUN
cet-15115	9	29	to	to	PART
cet-15115	9	30	extend	extend	VERB
cet-15115	9	31	applicability	applicability	NOUN
cet-15115	9	32	and	and	CCONJ
cet-15115	9	33	improve	improve	VERB
cet-15115	9	34	prediction	prediction	NOUN
cet-15115	9	35	accuracy	accuracy	NOUN
cet-15115	9	36	.	.	PUNCT
cet-15115	10	1	a	a	DET
cet-15115	10	2	possible	possible	ADJ
cet-15115	10	3	orientation	orientation	NOUN
cet-15115	10	4	could	could	AUX
cet-15115	10	5	be	be	AUX
cet-15115	10	6	using	use	VERB
cet-15115	10	7	advanced	advanced	ADJ
cet-15115	10	8	machine	machine	NOUN
cet-15115	10	9	learning	learning	NOUN
cet-15115	10	10	approaches	approach	NOUN
cet-15115	10	11	,	,	PUNCT
cet-15115	10	12	taking	take	VERB
cet-15115	10	13	advantage	advantage	NOUN
cet-15115	10	14	of	of	ADP
cet-15115	10	15	scientific	scientific	ADJ
cet-15115	10	16	progress	progress	NOUN
cet-15115	10	17	in	in	ADP
cet-15115	10	18	artificial	artificial	ADJ
cet-15115	10	19	intelligence	intelligence	NOUN
cet-15115	10	20	beyond	beyond	ADP
cet-15115	10	21	classical	classical	ADJ
cet-15115	10	22	multilinear	multilinear	NOUN
cet-15115	10	23	regressions	regression	NOUN
cet-15115	10	24	.	.	PUNCT
cet-15115	11	1	more	more	ADV
cet-15115	11	2	complex	complex	ADJ
cet-15115	11	3	non	non	ADJ
cet-15115	11	4	-	-	ADJ
cet-15115	11	5	linear	linear	ADJ
cet-15115	11	6	approaches	approach	NOUN
cet-15115	11	7	(	(	PUNCT
cet-15115	11	8	such	such	ADJ
cet-15115	11	9	as	as	ADP
cet-15115	11	10	neural	neural	ADJ
cet-15115	11	11	networks	network	NOUN
cet-15115	11	12	or	or	CCONJ
cet-15115	11	13	random	random	ADJ
cet-15115	11	14	forests	forest	NOUN
cet-15115	11	15	)	)	PUNCT
cet-15115	11	16	have	have	AUX
cet-15115	11	17	recently	recently	ADV
cet-15115	11	18	been	be	AUX
cet-15115	11	19	used	use	VERB
cet-15115	11	20	with	with	ADP
cet-15115	11	21	the	the	DET
cet-15115	11	22	hope	hope	NOUN
cet-15115	11	23	of	of	ADP
cet-15115	11	24	better	well	ADJ
cet-15115	11	25	accounting	accounting	NOUN
cet-15115	11	26	for	for	ADP
cet-15115	11	27	mixture	mixture	NOUN
cet-15115	11	28	complexity	complexity	NOUN
cet-15115	11	29	in	in	ADP
cet-15115	11	30	qspr	qspr	NOUN
cet-15115	11	31	models	model	NOUN
cet-15115	11	32	for	for	ADP
cet-15115	11	33	mixtures	mixture	NOUN
cet-15115	11	34	.	.	PUNCT
cet-15115	12	1	this	this	DET
cet-15115	12	2	research	research	NOUN
cet-15115	12	3	aims	aim	VERB
cet-15115	12	4	to	to	PART
cet-15115	12	5	investigate	investigate	VERB
cet-15115	12	6	if	if	SCONJ
cet-15115	12	7	integrating	integrate	VERB
cet-15115	12	8	advanced	advanced	ADJ
cet-15115	12	9	ai	ai	VERB
cet-15115	12	10	analytical	analytical	ADJ
cet-15115	12	11	methods	method	NOUN
cet-15115	12	12	can	can	AUX
cet-15115	12	13	enhance	enhance	VERB
cet-15115	12	14	the	the	DET
cet-15115	12	15	performance	performance	NOUN
cet-15115	12	16	and	and	CCONJ
cet-15115	12	17	applicability	applicability	NOUN
cet-15115	12	18	of	of	ADP
cet-15115	12	19	qspr	qspr	NOUN
cet-15115	12	20	models	model	NOUN
cet-15115	12	21	for	for	ADP
cet-15115	12	22	predicting	predict	VERB
cet-15115	12	23	the	the	DET
cet-15115	12	24	physical	physical	ADJ
cet-15115	12	25	hazards	hazard	NOUN
cet-15115	12	26	of	of	ADP
cet-15115	12	27	chemical	chemical	ADJ
cet-15115	12	28	mixtures	mixture	NOUN
cet-15115	12	29	.	.	PUNCT
cet-15115	13	1	to	to	ADP
cet-15115	13	2	this	this	DET
cet-15115	13	3	end	end	NOUN
cet-15115	13	4	,	,	PUNCT
cet-15115	13	5	applications	application	NOUN
cet-15115	13	6	of	of	ADP
cet-15115	13	7	different	different	ADJ
cet-15115	13	8	machine	machine	NOUN
cet-15115	13	9	learning	learning	NOUN
cet-15115	13	10	methods	method	NOUN
cet-15115	13	11	were	be	AUX
cet-15115	13	12	tested	test	VERB
cet-15115	13	13	to	to	PART
cet-15115	13	14	evidence	evidence	VERB
cet-15115	13	15	the	the	DET
cet-15115	13	16	advantages	advantage	NOUN
cet-15115	13	17	and	and	CCONJ
cet-15115	13	18	limits	limit	NOUN
cet-15115	13	19	of	of	ADP
cet-15115	13	20	these	these	DET
cet-15115	13	21	advanced	advance	VERB
cet-15115	13	22	ai	ai	NOUN
cet-15115	13	23	algorithms	algorithm	NOUN
cet-15115	13	24	compared	compare	VERB
cet-15115	13	25	to	to	ADP
cet-15115	13	26	the	the	DET
cet-15115	13	27	more	more	ADV
cet-15115	13	28	classical	classical	ADJ
cet-15115	13	29	mlr	mlr	NOUN
cet-15115	13	30	approach	approach	NOUN
cet-15115	13	31	when	when	SCONJ
cet-15115	13	32	developing	develop	VERB
cet-15115	13	33	models	model	NOUN
cet-15115	13	34	for	for	ADP
cet-15115	13	35	the	the	DET
cet-15115	13	36	flammability	flammability	NOUN
cet-15115	13	37	of	of	ADP
cet-15115	13	38	liquid	liquid	ADJ
cet-15115	13	39	mixtures	mixture	NOUN
cet-15115	13	40	.	.	PUNCT
cet-15115	14	1	1	1	X
cet-15115	14	2	.	.	X
cet-15115	14	3	introduction	introduction	NOUN
cet-15115	14	4	dealing	deal	VERB
cet-15115	14	5	with	with	ADP
cet-15115	14	6	the	the	DET
cet-15115	14	7	physical	physical	ADJ
cet-15115	14	8	hazards	hazard	NOUN
cet-15115	14	9	of	of	ADP
cet-15115	14	10	chemical	chemical	ADJ
cet-15115	14	11	mixtures	mixture	NOUN
cet-15115	14	12	is	be	AUX
cet-15115	14	13	inherently	inherently	ADV
cet-15115	14	14	complex	complex	ADJ
cet-15115	14	15	not	not	PART
cet-15115	14	16	only	only	ADV
cet-15115	14	17	due	due	ADJ
cet-15115	14	18	to	to	ADP
cet-15115	14	19	the	the	DET
cet-15115	14	20	need	need	NOUN
cet-15115	14	21	for	for	ADP
cet-15115	14	22	multiple	multiple	ADJ
cet-15115	14	23	tests	test	NOUN
cet-15115	14	24	to	to	PART
cet-15115	14	25	account	account	VERB
cet-15115	14	26	for	for	ADP
cet-15115	14	27	concentration	concentration	NOUN
cet-15115	14	28	effects	effect	NOUN
cet-15115	14	29	but	but	CCONJ
cet-15115	14	30	also	also	ADV
cet-15115	14	31	regarding	regard	VERB
cet-15115	14	32	the	the	DET
cet-15115	14	33	effects	effect	NOUN
cet-15115	14	34	of	of	ADP
cet-15115	14	35	interactions	interaction	NOUN
cet-15115	14	36	between	between	ADP
cet-15115	14	37	substances	substance	NOUN
cet-15115	14	38	within	within	ADP
cet-15115	14	39	the	the	DET
cet-15115	14	40	mixtures	mixture	NOUN
cet-15115	14	41	,	,	PUNCT
cet-15115	14	42	possibly	possibly	ADV
cet-15115	14	43	complex	complex	ADJ
cet-15115	14	44	and	and	CCONJ
cet-15115	14	45	non	non	ADJ
cet-15115	14	46	-	-	ADJ
cet-15115	14	47	linear	linear	ADJ
cet-15115	14	48	.	.	PUNCT
cet-15115	15	1	indeed	indeed	ADV
cet-15115	15	2	,	,	PUNCT
cet-15115	15	3	the	the	DET
cet-15115	15	4	complexity	complexity	NOUN
cet-15115	15	5	of	of	ADP
cet-15115	15	6	chemical	chemical	ADJ
cet-15115	15	7	mixtures	mixture	NOUN
cet-15115	15	8	arises	arise	VERB
cet-15115	15	9	from	from	ADP
cet-15115	15	10	the	the	DET
cet-15115	15	11	myriad	myriad	ADJ
cet-15115	15	12	interactions	interaction	NOUN
cet-15115	15	13	between	between	ADP
cet-15115	15	14	different	different	ADJ
cet-15115	15	15	components	component	NOUN
cet-15115	15	16	,	,	PUNCT
cet-15115	15	17	which	which	PRON
cet-15115	15	18	can	can	AUX
cet-15115	15	19	significantly	significantly	ADV
cet-15115	15	20	alter	alter	VERB
cet-15115	15	21	their	their	PRON
cet-15115	15	22	physical	physical	ADJ
cet-15115	15	23	properties	property	NOUN
cet-15115	15	24	.	.	PUNCT
cet-15115	16	1	so	so	ADV
cet-15115	16	2	,	,	PUNCT
cet-15115	16	3	the	the	DET
cet-15115	16	4	experimental	experimental	ADJ
cet-15115	16	5	campaigns	campaign	NOUN
cet-15115	16	6	needed	need	VERB
cet-15115	16	7	to	to	PART
cet-15115	16	8	investigate	investigate	VERB
cet-15115	16	9	the	the	DET
cet-15115	16	10	hazard	hazard	NOUN
cet-15115	16	11	profiles	profile	NOUN
cet-15115	16	12	of	of	ADP
cet-15115	16	13	mixtures	mixture	NOUN
cet-15115	16	14	completely	completely	ADV
cet-15115	16	15	can	can	AUX
cet-15115	16	16	be	be	AUX
cet-15115	16	17	costly	costly	ADJ
cet-15115	16	18	and	and	CCONJ
cet-15115	16	19	time	time	NOUN
cet-15115	16	20	-	-	PUNCT
cet-15115	16	21	consuming	consume	VERB
cet-15115	16	22	.	.	PUNCT
cet-15115	17	1	among	among	ADP
cet-15115	17	2	existing	exist	VERB
cet-15115	17	3	predictive	predictive	ADJ
cet-15115	17	4	methods	method	NOUN
cet-15115	17	5	,	,	PUNCT
cet-15115	17	6	quantitative	quantitative	ADJ
cet-15115	17	7	structure	structure	NOUN
cet-15115	17	8	-	-	PUNCT
cet-15115	17	9	property	property	NOUN
cet-15115	17	10	relationships	relationship	NOUN
cet-15115	17	11	(	(	PUNCT
cet-15115	17	12	qspr	qspr	NOUN
cet-15115	17	13	)	)	PUNCT
cet-15115	17	14	revealed	reveal	VERB
cet-15115	17	15	as	as	ADP
cet-15115	17	16	efficient	efficient	ADJ
cet-15115	17	17	and	and	CCONJ
cet-15115	17	18	economical	economical	ADJ
cet-15115	17	19	alternatives	alternative	NOUN
cet-15115	17	20	to	to	ADP
cet-15115	17	21	traditional	traditional	ADJ
cet-15115	17	22	experimental	experimental	ADJ
cet-15115	17	23	testing	testing	NOUN
cet-15115	17	24	for	for	ADP
cet-15115	17	25	assessing	assess	VERB
cet-15115	17	26	the	the	DET
cet-15115	17	27	(	(	PUNCT
cet-15115	17	28	eco)toxicological	eco)toxicological	ADJ
cet-15115	17	29	and	and	CCONJ
cet-15115	17	30	physical	physical	ADJ
cet-15115	17	31	hazards	hazard	NOUN
cet-15115	17	32	of	of	ADP
cet-15115	17	33	chemical	chemical	ADJ
cet-15115	17	34	substances	substance	NOUN
cet-15115	17	35	even	even	ADV
cet-15115	17	36	in	in	ADP
cet-15115	17	37	regulatory	regulatory	ADJ
cet-15115	17	38	frameworks	framework	NOUN
cet-15115	17	39	like	like	ADP
cet-15115	17	40	the	the	DET
cet-15115	17	41	european	european	ADJ
cet-15115	17	42	reach	reach	VERB
cet-15115	17	43	regulation	regulation	NOUN
cet-15115	17	44	(	(	PUNCT
cet-15115	17	45	nieto	nieto	PROPN
cet-15115	17	46	-	-	PUNCT
cet-15115	17	47	draghi	draghi	PROPN
cet-15115	17	48	et	et	PROPN
cet-15115	17	49	al	al	PROPN
cet-15115	17	50	.	.	PROPN
cet-15115	17	51	,	,	PUNCT
cet-15115	17	52	2015	2015	NUM
cet-15115	17	53	)	)	PUNCT
cet-15115	17	54	.	.	PUNCT
cet-15115	18	1	nevertheless	nevertheless	ADV
cet-15115	18	2	,	,	PUNCT
cet-15115	18	3	these	these	DET
cet-15115	18	4	models	model	NOUN
cet-15115	18	5	were	be	AUX
cet-15115	18	6	initially	initially	ADV
cet-15115	18	7	developed	develop	VERB
cet-15115	18	8	for	for	ADP
cet-15115	18	9	pure	pure	ADJ
cet-15115	18	10	compounds	compound	NOUN
cet-15115	18	11	and	and	CCONJ
cet-15115	18	12	their	their	PRON
cet-15115	18	13	adaptation	adaptation	NOUN
cet-15115	18	14	to	to	PART
cet-15115	18	15	predict	predict	VERB
cet-15115	18	16	the	the	DET
cet-15115	18	17	properties	property	NOUN
cet-15115	18	18	of	of	ADP
cet-15115	18	19	mixtures	mixture	NOUN
cet-15115	18	20	remains	remain	VERB
cet-15115	18	21	an	an	DET
cet-15115	18	22	emerging	emerge	VERB
cet-15115	18	23	field	field	NOUN
cet-15115	18	24	(	(	PUNCT
cet-15115	18	25	fayet	fayet	PROPN
cet-15115	18	26	and	and	CCONJ
cet-15115	18	27	rotureau	rotureau	NOUN
cet-15115	18	28	,	,	PUNCT
cet-15115	18	29	2023	2023	NUM
cet-15115	18	30	)	)	PUNCT
cet-15115	18	31	.	.	PUNCT
cet-15115	19	1	current	current	ADJ
cet-15115	19	2	models	model	NOUN
cet-15115	19	3	face	face	VERB
cet-15115	19	4	limitations	limitation	NOUN
cet-15115	19	5	in	in	ADP
cet-15115	19	6	accurately	accurately	ADV
cet-15115	19	7	predicting	predict	VERB
cet-15115	19	8	physical	physical	ADJ
cet-15115	19	9	hazards	hazard	NOUN
cet-15115	19	10	,	,	PUNCT
cet-15115	19	11	necessitating	necessitate	VERB
cet-15115	19	12	the	the	DET
cet-15115	19	13	development	development	NOUN
cet-15115	19	14	of	of	ADP
cet-15115	19	15	more	more	ADV
cet-15115	19	16	reliable	reliable	ADJ
cet-15115	19	17	and	and	CCONJ
cet-15115	19	18	applicable	applicable	ADJ
cet-15115	19	19	models	model	NOUN
cet-15115	19	20	.	.	PUNCT
cet-15115	20	1	an	an	DET
cet-15115	20	2	area	area	NOUN
cet-15115	20	3	of	of	ADP
cet-15115	20	4	progress	progress	NOUN
cet-15115	20	5	for	for	ADP
cet-15115	20	6	these	these	DET
cet-15115	20	7	models	model	NOUN
cet-15115	20	8	is	be	AUX
cet-15115	20	9	to	to	PART
cet-15115	20	10	better	well	ADV
cet-15115	20	11	account	account	VERB
cet-15115	20	12	for	for	ADP
cet-15115	20	13	the	the	DET
cet-15115	20	14	complexity	complexity	NOUN
cet-15115	20	15	of	of	ADP
cet-15115	20	16	these	these	DET
cet-15115	20	17	systems	system	NOUN
cet-15115	20	18	in	in	ADP
cet-15115	20	19	the	the	DET
cet-15115	20	20	qspr	qspr	NOUN
cet-15115	20	21	models	model	NOUN
cet-15115	20	22	.	.	PUNCT
cet-15115	21	1	in	in	ADP
cet-15115	21	2	the	the	DET
cet-15115	21	3	last	last	ADJ
cet-15115	21	4	decade	decade	NOUN
cet-15115	21	5	,	,	PUNCT
cet-15115	21	6	artificial	artificial	ADJ
cet-15115	21	7	intelligence	intelligence	NOUN
cet-15115	21	8	(	(	PUNCT
cet-15115	21	9	ai	ai	NOUN
cet-15115	21	10	)	)	PUNCT
cet-15115	21	11	methods	method	NOUN
cet-15115	21	12	have	have	AUX
cet-15115	21	13	gained	gain	VERB
cet-15115	21	14	significant	significant	ADJ
cet-15115	21	15	interest	interest	NOUN
cet-15115	21	16	and	and	CCONJ
cet-15115	21	17	popularity	popularity	NOUN
cet-15115	21	18	due	due	ADP
cet-15115	21	19	to	to	ADP
cet-15115	21	20	their	their	PRON
cet-15115	21	21	ability	ability	NOUN
cet-15115	21	22	to	to	PART
cet-15115	21	23	solve	solve	VERB
cet-15115	21	24	complex	complex	ADJ
cet-15115	21	25	problems	problem	NOUN
cet-15115	21	26	and	and	CCONJ
cet-15115	21	27	make	make	VERB
cet-15115	21	28	accurate	accurate	ADJ
cet-15115	21	29	predictions	prediction	NOUN
cet-15115	21	30	.	.	PUNCT
cet-15115	22	1	ai	ai	AUX
cet-15115	22	2	techniques	technique	NOUN
cet-15115	22	3	are	be	AUX
cet-15115	22	4	notably	notably	ADV
cet-15115	22	5	transforming	transform	VERB
cet-15115	22	6	various	various	ADJ
cet-15115	22	7	domains	domain	NOUN
cet-15115	22	8	within	within	ADP
cet-15115	22	9	chemistry	chemistry	NOUN
cet-15115	22	10	,	,	PUNCT
cet-15115	22	11	including	include	VERB
cet-15115	22	12	organic	organic	ADJ
cet-15115	22	13	synthesis	synthesis	NOUN
cet-15115	22	14	,	,	PUNCT
cet-15115	22	15	drug	drug	NOUN
cet-15115	22	16	discovery	discovery	NOUN
cet-15115	22	17	,	,	PUNCT
cet-15115	22	18	and	and	CCONJ
cet-15115	22	19	analytical	analytical	ADJ
cet-15115	22	20	techniques	technique	NOUN
cet-15115	22	21	.	.	PUNCT
cet-15115	23	1	for	for	ADP
cet-15115	23	2	instance	instance	NOUN
cet-15115	23	3	,	,	PUNCT
cet-15115	23	4	machine	machine	NOUN
cet-15115	23	5	learning	learning	NOUN
cet-15115	23	6	models	model	NOUN
cet-15115	23	7	can	can	AUX
cet-15115	23	8	predict	predict	VERB
cet-15115	23	9	reaction	reaction	NOUN
cet-15115	23	10	outcomes	outcome	NOUN
cet-15115	23	11	,	,	PUNCT
cet-15115	23	12	optimize	optimize	VERB
cet-15115	23	13	synthetic	synthetic	ADJ
cet-15115	23	14	routes	route	NOUN
cet-15115	23	15	,	,	PUNCT
cet-15115	23	16	and	and	CCONJ
cet-15115	23	17	identify	identify	VERB
cet-15115	23	18	potential	potential	ADJ
cet-15115	23	19	drug	drug	NOUN
cet-15115	23	20	37	37	NUM
cet-15115	23	21	candidates	candidate	NOUN
cet-15115	23	22	with	with	ADP
cet-15115	23	23	high	high	ADJ
cet-15115	23	24	precision	precision	NOUN
cet-15115	23	25	(	(	PUNCT
cet-15115	23	26	joshi	joshi	PROPN
cet-15115	23	27	,	,	PUNCT
cet-15115	23	28	2023	2023	NUM
cet-15115	23	29	)	)	PUNCT
cet-15115	23	30	.	.	PUNCT
cet-15115	24	1	these	these	DET
cet-15115	24	2	advancements	advancement	NOUN
cet-15115	24	3	are	be	AUX
cet-15115	24	4	not	not	PART
cet-15115	24	5	only	only	ADV
cet-15115	24	6	accelerating	accelerate	VERB
cet-15115	24	7	research	research	NOUN
cet-15115	24	8	but	but	CCONJ
cet-15115	24	9	also	also	ADV
cet-15115	24	10	improving	improve	VERB
cet-15115	24	11	the	the	DET
cet-15115	24	12	efficiency	efficiency	NOUN
cet-15115	24	13	and	and	CCONJ
cet-15115	24	14	accuracy	accuracy	NOUN
cet-15115	24	15	of	of	ADP
cet-15115	24	16	chemical	chemical	ADJ
cet-15115	24	17	experiments	experiment	NOUN
cet-15115	24	18	(	(	PUNCT
cet-15115	24	19	aal	aal	PROPN
cet-15115	24	20	e	e	PROPN
cet-15115	24	21	ali	ali	PROPN
cet-15115	24	22	et	et	PROPN
cet-15115	24	23	al	al	PROPN
cet-15115	24	24	.	.	PROPN
cet-15115	24	25	,	,	PUNCT
cet-15115	24	26	2024	2024	NUM
cet-15115	24	27	;	;	PUNCT
cet-15115	24	28	lin	lin	PROPN
cet-15115	24	29	and	and	CCONJ
cet-15115	24	30	mo	mo	PROPN
cet-15115	24	31	,	,	PUNCT
cet-15115	24	32	2024	2024	NUM
cet-15115	24	33	)	)	PUNCT
cet-15115	24	34	.	.	PUNCT
cet-15115	25	1	in	in	ADP
cet-15115	25	2	this	this	DET
cet-15115	25	3	context	context	NOUN
cet-15115	25	4	,	,	PUNCT
cet-15115	25	5	this	this	DET
cet-15115	25	6	study	study	NOUN
cet-15115	25	7	challenges	challenge	VERB
cet-15115	25	8	the	the	DET
cet-15115	25	9	integration	integration	NOUN
cet-15115	25	10	of	of	ADP
cet-15115	25	11	advanced	advanced	ADJ
cet-15115	25	12	ai	ai	PROPN
cet-15115	25	13	methods	method	NOUN
cet-15115	25	14	in	in	ADP
cet-15115	25	15	qspr	qspr	NOUN
cet-15115	25	16	models	model	NOUN
cet-15115	25	17	,	,	PUNCT
cet-15115	25	18	particularly	particularly	ADV
cet-15115	25	19	for	for	ADP
cet-15115	25	20	predicting	predict	VERB
cet-15115	25	21	the	the	DET
cet-15115	25	22	flammability	flammability	NOUN
cet-15115	25	23	of	of	ADP
cet-15115	25	24	liquid	liquid	ADJ
cet-15115	25	25	mixtures	mixture	NOUN
cet-15115	25	26	.	.	PUNCT
cet-15115	26	1	considering	consider	VERB
cet-15115	26	2	that	that	SCONJ
cet-15115	26	3	we	we	PRON
cet-15115	26	4	successfully	successfully	ADV
cet-15115	26	5	developed	develop	VERB
cet-15115	26	6	qspr	qspr	NOUN
cet-15115	26	7	models	model	NOUN
cet-15115	26	8	based	base	VERB
cet-15115	26	9	on	on	ADP
cet-15115	26	10	multilinear	multilinear	PROPN
cet-15115	26	11	regression	regression	NOUN
cet-15115	26	12	for	for	ADP
cet-15115	26	13	the	the	DET
cet-15115	26	14	flash	flash	NOUN
cet-15115	26	15	point	point	NOUN
cet-15115	26	16	of	of	ADP
cet-15115	26	17	chemical	chemical	ADJ
cet-15115	26	18	mixtures	mixture	NOUN
cet-15115	26	19	in	in	ADP
cet-15115	26	20	previous	previous	ADJ
cet-15115	26	21	works	work	NOUN
cet-15115	26	22	(	(	PUNCT
cet-15115	26	23	fayet	fayet	PROPN
cet-15115	26	24	and	and	CCONJ
cet-15115	26	25	rotureau	rotureau	NOUN
cet-15115	26	26	,	,	PUNCT
cet-15115	26	27	2019	2019	NUM
cet-15115	26	28	;	;	PUNCT
cet-15115	26	29	gaudin	gaudin	VERB
cet-15115	26	30	et	et	PROPN
cet-15115	26	31	al	al	PROPN
cet-15115	26	32	.	.	PROPN
cet-15115	26	33	,	,	PUNCT
cet-15115	26	34	2015	2015	NUM
cet-15115	26	35	)	)	PUNCT
cet-15115	26	36	,	,	PUNCT
cet-15115	26	37	different	different	ADJ
cet-15115	26	38	algorithms	algorithm	NOUN
cet-15115	26	39	(	(	PUNCT
cet-15115	26	40	random	random	ADJ
cet-15115	26	41	forest	forest	NOUN
cet-15115	26	42	,	,	PUNCT
cet-15115	26	43	support	support	VERB
cet-15115	26	44	vector	vector	NOUN
cet-15115	26	45	regressions	regression	NOUN
cet-15115	26	46	,	,	PUNCT
cet-15115	26	47	neural	neural	ADJ
cet-15115	26	48	networks	network	NOUN
cet-15115	26	49	)	)	PUNCT
cet-15115	26	50	are	be	AUX
cet-15115	26	51	here	here	ADV
cet-15115	26	52	applied	apply	VERB
cet-15115	26	53	to	to	PART
cet-15115	26	54	derive	derive	VERB
cet-15115	26	55	new	new	ADJ
cet-15115	26	56	models	model	NOUN
cet-15115	26	57	for	for	ADP
cet-15115	26	58	the	the	DET
cet-15115	26	59	prediction	prediction	NOUN
cet-15115	26	60	of	of	ADP
cet-15115	26	61	this	this	DET
cet-15115	26	62	safety	safety	NOUN
cet-15115	26	63	property	property	NOUN
cet-15115	26	64	.	.	PUNCT
cet-15115	27	1	by	by	ADP
cet-15115	27	2	comparing	compare	VERB
cet-15115	27	3	existing	exist	VERB
cet-15115	27	4	models	model	NOUN
cet-15115	27	5	with	with	ADP
cet-15115	27	6	the	the	DET
cet-15115	27	7	new	new	ADJ
cet-15115	27	8	ones	one	NOUN
cet-15115	27	9	,	,	PUNCT
cet-15115	27	10	issued	issue	VERB
cet-15115	27	11	from	from	ADP
cet-15115	27	12	various	various	ADJ
cet-15115	27	13	machine	machine	NOUN
cet-15115	27	14	learning	learning	NOUN
cet-15115	27	15	approaches	approach	NOUN
cet-15115	27	16	,	,	PUNCT
cet-15115	27	17	this	this	DET
cet-15115	27	18	research	research	NOUN
cet-15115	27	19	aims	aim	VERB
cet-15115	27	20	to	to	PART
cet-15115	27	21	evidence	evidence	VERB
cet-15115	27	22	the	the	DET
cet-15115	27	23	possible	possible	ADJ
cet-15115	27	24	improvements	improvement	NOUN
cet-15115	27	25	in	in	ADP
cet-15115	27	26	prediction	prediction	NOUN
cet-15115	27	27	accuracy	accuracy	NOUN
cet-15115	27	28	and	and	CCONJ
cet-15115	27	29	model	model	NOUN
cet-15115	27	30	applicability	applicability	NOUN
cet-15115	27	31	for	for	ADP
cet-15115	27	32	mixtures	mixture	NOUN
cet-15115	27	33	offered	offer	VERB
cet-15115	27	34	by	by	ADP
cet-15115	27	35	advanced	advanced	ADJ
cet-15115	27	36	ai	ai	NOUN
cet-15115	27	37	techniques	technique	NOUN
cet-15115	27	38	compared	compare	VERB
cet-15115	27	39	to	to	ADP
cet-15115	27	40	traditional	traditional	ADJ
cet-15115	27	41	multilinear	multilinear	NOUN
cet-15115	27	42	regression	regression	NOUN
cet-15115	27	43	methods	method	NOUN
cet-15115	27	44	,	,	PUNCT
cet-15115	27	45	as	as	ADV
cet-15115	27	46	well	well	ADV
cet-15115	27	47	as	as	ADP
cet-15115	27	48	their	their	PRON
cet-15115	27	49	limits	limit	NOUN
cet-15115	27	50	.	.	PUNCT
cet-15115	28	1	2	2	X
cet-15115	28	2	.	.	NOUN
cet-15115	28	3	qspr	qspr	NOUN
cet-15115	28	4	models	model	NOUN
cet-15115	28	5	to	to	PART
cet-15115	28	6	predict	predict	VERB
cet-15115	28	7	the	the	DET
cet-15115	28	8	physical	physical	ADJ
cet-15115	28	9	hazards	hazard	NOUN
cet-15115	28	10	of	of	ADP
cet-15115	28	11	mixtures	mixture	NOUN
cet-15115	28	12	the	the	DET
cet-15115	28	13	development	development	NOUN
cet-15115	28	14	of	of	ADP
cet-15115	28	15	qspr	qspr	NOUN
cet-15115	28	16	models	model	NOUN
cet-15115	28	17	for	for	ADP
cet-15115	28	18	mixtures	mixture	NOUN
cet-15115	28	19	is	be	AUX
cet-15115	28	20	still	still	ADV
cet-15115	28	21	challenging	challenge	VERB
cet-15115	28	22	,	,	PUNCT
cet-15115	28	23	in	in	ADP
cet-15115	28	24	particular	particular	ADJ
cet-15115	28	25	when	when	SCONJ
cet-15115	28	26	focusing	focus	VERB
cet-15115	28	27	on	on	ADP
cet-15115	28	28	physical	physical	ADJ
cet-15115	28	29	hazards	hazard	NOUN
cet-15115	28	30	.	.	PUNCT
cet-15115	29	1	in	in	ADP
cet-15115	29	2	a	a	DET
cet-15115	29	3	recent	recent	ADJ
cet-15115	29	4	review	review	NOUN
cet-15115	29	5	(	(	PUNCT
cet-15115	29	6	fayet	fayet	PROPN
cet-15115	29	7	and	and	CCONJ
cet-15115	29	8	rotureau	rotureau	NOUN
cet-15115	29	9	,	,	PUNCT
cet-15115	29	10	2023	2023	NUM
cet-15115	29	11	)	)	PUNCT
cet-15115	29	12	,	,	PUNCT
cet-15115	29	13	we	we	PRON
cet-15115	29	14	only	only	ADV
cet-15115	29	15	identified	identify	VERB
cet-15115	29	16	23	23	NUM
cet-15115	29	17	articles	article	NOUN
cet-15115	29	18	(	(	PUNCT
cet-15115	29	19	all	all	PRON
cet-15115	29	20	published	publish	VERB
cet-15115	29	21	after	after	ADP
cet-15115	29	22	2013	2013	NUM
cet-15115	29	23	)	)	PUNCT
cet-15115	29	24	that	that	PRON
cet-15115	29	25	were	be	AUX
cet-15115	29	26	related	relate	VERB
cet-15115	29	27	to	to	ADP
cet-15115	29	28	a	a	DET
cet-15115	29	29	few	few	ADJ
cet-15115	29	30	physical	physical	ADJ
cet-15115	29	31	hazard	hazard	NOUN
cet-15115	29	32	properties	property	NOUN
cet-15115	29	33	(	(	PUNCT
cet-15115	29	34	mainly	mainly	ADV
cet-15115	29	35	flammability	flammability	NOUN
cet-15115	29	36	)	)	PUNCT
cet-15115	29	37	.	.	PUNCT
cet-15115	30	1	indeed	indeed	ADV
cet-15115	30	2	,	,	PUNCT
cet-15115	30	3	experimental	experimental	ADJ
cet-15115	30	4	data	datum	NOUN
cet-15115	30	5	related	relate	VERB
cet-15115	30	6	to	to	ADP
cet-15115	30	7	these	these	DET
cet-15115	30	8	properties	property	NOUN
cet-15115	30	9	are	be	AUX
cet-15115	30	10	more	more	ADV
cet-15115	30	11	likely	likely	ADJ
cet-15115	30	12	available	available	ADJ
cet-15115	30	13	than	than	ADP
cet-15115	30	14	other	other	ADJ
cet-15115	30	15	physical	physical	ADJ
cet-15115	30	16	hazards	hazard	NOUN
cet-15115	30	17	due	due	ADP
cet-15115	30	18	to	to	ADP
cet-15115	30	19	required	require	VERB
cet-15115	30	20	safety	safety	NOUN
cet-15115	30	21	data	datum	NOUN
cet-15115	30	22	linked	link	VERB
cet-15115	30	23	to	to	ADP
cet-15115	30	24	the	the	DET
cet-15115	30	25	development	development	NOUN
cet-15115	30	26	of	of	ADP
cet-15115	30	27	new	new	ADJ
cet-15115	30	28	fuels	fuel	NOUN
cet-15115	30	29	for	for	ADP
cet-15115	30	30	example	example	NOUN
cet-15115	30	31	.	.	PUNCT
cet-15115	31	1	however	however	ADV
cet-15115	31	2	,	,	PUNCT
cet-15115	31	3	these	these	DET
cet-15115	31	4	data	datum	NOUN
cet-15115	31	5	(	(	PUNCT
cet-15115	31	6	about	about	ADP
cet-15115	31	7	1500	1500	NUM
cet-15115	31	8	data	datum	NOUN
cet-15115	31	9	for	for	ADP
cet-15115	31	10	the	the	DET
cet-15115	31	11	largest	large	ADJ
cet-15115	31	12	dataset	dataset	NOUN
cet-15115	31	13	used	use	VERB
cet-15115	31	14	)	)	PUNCT
cet-15115	31	15	are	be	AUX
cet-15115	31	16	,	,	PUNCT
cet-15115	31	17	in	in	ADP
cet-15115	31	18	general	general	ADJ
cet-15115	31	19	,	,	PUNCT
cet-15115	31	20	not	not	PART
cet-15115	31	21	very	very	ADV
cet-15115	31	22	diversified	diversified	ADJ
cet-15115	31	23	in	in	ADP
cet-15115	31	24	terms	term	NOUN
cet-15115	31	25	of	of	ADP
cet-15115	31	26	included	include	VERB
cet-15115	31	27	chemical	chemical	NOUN
cet-15115	31	28	compounds	compound	NOUN
cet-15115	31	29	(	(	PUNCT
cet-15115	31	30	a	a	DET
cet-15115	31	31	limited	limited	ADJ
cet-15115	31	32	number	number	NOUN
cet-15115	31	33	of	of	ADP
cet-15115	31	34	different	different	ADJ
cet-15115	31	35	pure	pure	ADJ
cet-15115	31	36	compounds	compound	NOUN
cet-15115	31	37	)	)	PUNCT
cet-15115	31	38	and	and	CCONJ
cet-15115	31	39	mostly	mostly	ADV
cet-15115	31	40	dedicated	dedicate	VERB
cet-15115	31	41	to	to	ADP
cet-15115	31	42	simple	simple	ADJ
cet-15115	31	43	mixtures	mixture	NOUN
cet-15115	31	44	(	(	PUNCT
cet-15115	31	45	binary	binary	NOUN
cet-15115	31	46	or	or	CCONJ
cet-15115	31	47	ternary	ternary	ADJ
cet-15115	31	48	)	)	PUNCT
cet-15115	31	49	.	.	PUNCT
cet-15115	32	1	the	the	DET
cet-15115	32	2	most	most	ADV
cet-15115	32	3	commonly	commonly	ADV
cet-15115	32	4	used	use	VERB
cet-15115	32	5	approach	approach	NOUN
cet-15115	32	6	to	to	PART
cet-15115	32	7	encode	encode	VERB
cet-15115	32	8	the	the	DET
cet-15115	32	9	concentration	concentration	NOUN
cet-15115	32	10	effects	effect	NOUN
cet-15115	32	11	in	in	ADP
cet-15115	32	12	these	these	DET
cet-15115	32	13	models	model	NOUN
cet-15115	32	14	consisted	consist	VERB
cet-15115	32	15	of	of	ADP
cet-15115	32	16	the	the	DET
cet-15115	32	17	calculation	calculation	NOUN
cet-15115	32	18	of	of	ADP
cet-15115	32	19	mixture	mixture	NOUN
cet-15115	32	20	descriptors	descriptor	NOUN
cet-15115	32	21	obtained	obtain	VERB
cet-15115	32	22	from	from	ADP
cet-15115	32	23	molecular	molecular	ADJ
cet-15115	32	24	descriptors	descriptor	NOUN
cet-15115	32	25	of	of	ADP
cet-15115	32	26	the	the	DET
cet-15115	32	27	different	different	ADJ
cet-15115	32	28	constituents	constituent	NOUN
cet-15115	32	29	and	and	CCONJ
cet-15115	32	30	their	their	PRON
cet-15115	32	31	respective	respective	ADJ
cet-15115	32	32	concentrations	concentration	NOUN
cet-15115	32	33	in	in	ADP
cet-15115	32	34	the	the	DET
cet-15115	32	35	mixture	mixture	NOUN
cet-15115	32	36	according	accord	VERB
cet-15115	32	37	to	to	ADP
cet-15115	32	38	different	different	ADJ
cet-15115	32	39	formulas	formula	NOUN
cet-15115	32	40	like	like	ADP
cet-15115	32	41	those	those	PRON
cet-15115	32	42	proposed	propose	VERB
cet-15115	32	43	in	in	ADP
cet-15115	32	44	previous	previous	ADJ
cet-15115	32	45	work	work	NOUN
cet-15115	32	46	(	(	PUNCT
cet-15115	32	47	gaudin	gaudin	NOUN
cet-15115	32	48	et	et	PROPN
cet-15115	32	49	al	al	PROPN
cet-15115	32	50	.	.	PROPN
cet-15115	32	51	,	,	PUNCT
cet-15115	32	52	2015	2015	NUM
cet-15115	32	53	)	)	PUNCT
cet-15115	32	54	(	(	PUNCT
cet-15115	32	55	see	see	VERB
cet-15115	32	56	table	table	NOUN
cet-15115	32	57	1	1	NUM
cet-15115	32	58	)	)	PUNCT
cet-15115	32	59	.	.	PUNCT
cet-15115	33	1	table	table	NOUN
cet-15115	33	2	1	1	NUM
cet-15115	33	3	:	:	PUNCT
cet-15115	33	4	list	list	NOUN
cet-15115	33	5	of	of	ADP
cet-15115	33	6	formulas	formula	NOUN
cet-15115	33	7	used	use	VERB
cet-15115	33	8	to	to	PART
cet-15115	33	9	calculate	calculate	VERB
cet-15115	33	10	mixture	mixture	NOUN
cet-15115	33	11	descriptors	descriptor	NOUN
cet-15115	33	12	i	i	NOUN
cet-15115	33	13	d	d	NOUN
cet-15115	33	14	formula	formula	VERB
cet-15115	33	15	i	i	PRON
cet-15115	33	16	d	d	NOUN
cet-15115	33	17	formula	formula	NOUN
cet-15115	33	18	mol_sum	mol_sum	PROPN
cet-15115	33	19	2211	2211	NUM
cet-15115	33	20	dxdxd	dxdxd	PROPN
cet-15115	33	21	+	+	NOUN
cet-15115	33	22	=	=	NOUN
cet-15115	33	23	fmol_diff	fmol_diff	ADJ
cet-15115	33	24	2211	2211	NUM
cet-15115	33	25	dxdxd	dxdxd	PROPN
cet-15115	33	26	−=	−=	ADV
cet-15115	33	27	sqr_fmol	sqr_fmol	PROPN
cet-15115	33	28	2211	2211	NUM
cet-15115	33	29	²²	²²	NUM
cet-15115	33	30	dxdxd	dxdxd	NOUN
cet-15115	33	31	+	+	PROPN
cet-15115	33	32	=	=	ADJ
cet-15115	33	33	root_fmol	root_fmol	PROPN
cet-15115	33	34	2211	2211	NUM
cet-15115	33	35	dxdxd	dxdxd	NOUN
cet-15115	33	36	+	+	NOUN
cet-15115	33	37	=	=	X
cet-15115	33	38	sqr_fmol_sum	sqr_fmol_sum	ADJ
cet-15115	33	39	(	(	PUNCT
cet-15115	33	40	)	)	PUNCT
cet-15115	33	41	22211	22211	NUM
cet-15115	33	42	dxdxd	dxdxd	NOUN
cet-15115	33	43	+	+	NOUN
cet-15115	33	44	=	=	X
cet-15115	33	45	norm_cont	norm_cont	ADJ
cet-15115	33	46	(	(	PUNCT
cet-15115	33	47	)	)	PUNCT
cet-15115	33	48	(	(	PUNCT
cet-15115	33	49	)	)	PUNCT
cet-15115	33	50	222	222	NUM
cet-15115	33	51	2	2	NUM
cet-15115	33	52	11	11	NUM
cet-15115	33	53	dxdxd	dxdxd	NOUN
cet-15115	33	54	+	+	PROPN
cet-15115	33	55	=	=	X
cet-15115	33	56	mol_dev	mol_dev	NOUN
cet-15115	33	57	(	(	PUNCT
cet-15115	33	58	)	)	PUNCT
cet-15115	33	59	dxd	dxd	PROPN
cet-15115	33	60	−=	−=	PUNCT
cet-15115	33	61	1	1	NUM
cet-15115	33	62	sqr_mol_dev	sqr_mol_dev	NOUN
cet-15115	33	63	(	(	PUNCT
cet-15115	33	64	)	)	PUNCT
cet-15115	33	65	dxd	dxd	PROPN
cet-15115	33	66	−=	−=	NUM
cet-15115	33	67	21	21	NUM
cet-15115	33	68	mol_dev_sqr	mol_dev_sqr	NOUN
cet-15115	33	69	(	(	PUNCT
cet-15115	33	70	)	)	PUNCT
cet-15115	33	71	dxd	dxd	PROPN
cet-15115	33	72	−=	−=	NUM
cet-15115	33	73	2	2	NUM
cet-15115	33	74	1	1	NUM
cet-15115	33	75	most	most	ADJ
cet-15115	33	76	of	of	ADP
cet-15115	33	77	the	the	DET
cet-15115	33	78	models	model	NOUN
cet-15115	33	79	identified	identify	VERB
cet-15115	33	80	in	in	ADP
cet-15115	33	81	literature	literature	NOUN
cet-15115	33	82	were	be	AUX
cet-15115	33	83	developed	develop	VERB
cet-15115	33	84	based	base	VERB
cet-15115	33	85	on	on	ADP
cet-15115	33	86	multilinear	multilinear	NOUN
cet-15115	33	87	regressions	regression	NOUN
cet-15115	33	88	.	.	PUNCT
cet-15115	34	1	only	only	ADV
cet-15115	34	2	few	few	ADJ
cet-15115	34	3	explored	explore	VERB
cet-15115	34	4	,	,	PUNCT
cet-15115	34	5	more	more	ADV
cet-15115	34	6	complex	complex	ADJ
cet-15115	34	7	non	non	ADJ
cet-15115	34	8	-	-	ADJ
cet-15115	34	9	linear	linear	ADJ
cet-15115	34	10	approaches	approach	NOUN
cet-15115	34	11	(	(	PUNCT
cet-15115	34	12	like	like	ADP
cet-15115	34	13	neural	neural	ADJ
cet-15115	34	14	networks	network	NOUN
cet-15115	34	15	or	or	CCONJ
cet-15115	34	16	random	random	ADJ
cet-15115	34	17	forest	forest	NOUN
cet-15115	34	18	)	)	PUNCT
cet-15115	34	19	.	.	PUNCT
cet-15115	35	1	these	these	DET
cet-15115	35	2	methods	method	NOUN
cet-15115	35	3	could	could	AUX
cet-15115	35	4	be	be	AUX
cet-15115	35	5	interesting	interesting	ADJ
cet-15115	35	6	to	to	PART
cet-15115	35	7	take	take	VERB
cet-15115	35	8	into	into	ADP
cet-15115	35	9	account	account	NOUN
cet-15115	35	10	the	the	DET
cet-15115	35	11	complexity	complexity	NOUN
cet-15115	35	12	of	of	ADP
cet-15115	35	13	mixtures	mixture	NOUN
cet-15115	35	14	,	,	PUNCT
cet-15115	35	15	but	but	CCONJ
cet-15115	35	16	their	their	PRON
cet-15115	35	17	potential	potential	NOUN
cet-15115	35	18	would	would	AUX
cet-15115	35	19	be	be	AUX
cet-15115	35	20	to	to	PART
cet-15115	35	21	confirm	confirm	VERB
cet-15115	35	22	.	.	PUNCT
cet-15115	36	1	attempts	attempt	NOUN
cet-15115	36	2	to	to	PART
cet-15115	36	3	develop	develop	VERB
cet-15115	36	4	new	new	ADJ
cet-15115	36	5	qspr	qspr	NOUN
cet-15115	36	6	models	model	NOUN
cet-15115	36	7	based	base	VERB
cet-15115	36	8	on	on	ADP
cet-15115	36	9	advanced	advanced	PROPN
cet-15115	36	10	ia	ia	PROPN
cet-15115	36	11	are	be	AUX
cet-15115	36	12	described	describe	VERB
cet-15115	36	13	in	in	ADP
cet-15115	36	14	the	the	DET
cet-15115	36	15	following	following	NOUN
cet-15115	36	16	.	.	PUNCT
cet-15115	37	1	3	3	X
cet-15115	37	2	.	.	X
cet-15115	37	3	application	application	NOUN
cet-15115	37	4	of	of	ADP
cet-15115	37	5	advanced	advanced	ADJ
cet-15115	37	6	ai	ai	PROPN
cet-15115	37	7	methods	method	NOUN
cet-15115	37	8	to	to	PART
cet-15115	37	9	predict	predict	VERB
cet-15115	37	10	the	the	DET
cet-15115	37	11	flash	flash	NOUN
cet-15115	37	12	point	point	NOUN
cet-15115	37	13	of	of	ADP
cet-15115	37	14	mixtures	mixture	NOUN
cet-15115	37	15	3.1	3.1	NUM
cet-15115	37	16	data	datum	NOUN
cet-15115	37	17	preparation	preparation	NOUN
cet-15115	37	18	and	and	CCONJ
cet-15115	37	19	exploration	exploration	NOUN
cet-15115	37	20	the	the	DET
cet-15115	37	21	data	datum	NOUN
cet-15115	37	22	set	set	VERB
cet-15115	37	23	used	use	VERB
cet-15115	37	24	for	for	ADP
cet-15115	37	25	this	this	DET
cet-15115	37	26	study	study	NOUN
cet-15115	37	27	was	be	AUX
cet-15115	37	28	the	the	DET
cet-15115	37	29	same	same	ADJ
cet-15115	37	30	as	as	ADP
cet-15115	37	31	the	the	DET
cet-15115	37	32	one	one	NOUN
cet-15115	37	33	used	use	VERB
cet-15115	37	34	in	in	ADP
cet-15115	37	35	the	the	DET
cet-15115	37	36	last	last	ADJ
cet-15115	37	37	model	model	NOUN
cet-15115	37	38	developed	develop	VERB
cet-15115	37	39	by	by	ADP
cet-15115	37	40	ineris	ineris	NOUN
cet-15115	37	41	(	(	PUNCT
cet-15115	37	42	fayet	fayet	PROPN
cet-15115	37	43	and	and	CCONJ
cet-15115	37	44	rotureau	rotureau	NOUN
cet-15115	37	45	,	,	PUNCT
cet-15115	37	46	2019	2019	NUM
cet-15115	37	47	)	)	PUNCT
cet-15115	37	48	to	to	PART
cet-15115	37	49	avoid	avoid	VERB
cet-15115	37	50	the	the	DET
cet-15115	37	51	possible	possible	ADJ
cet-15115	37	52	influence	influence	NOUN
cet-15115	37	53	of	of	ADP
cet-15115	37	54	additional	additional	ADJ
cet-15115	37	55	data	datum	NOUN
cet-15115	37	56	on	on	ADP
cet-15115	37	57	the	the	DET
cet-15115	37	58	new	new	ADJ
cet-15115	37	59	model	model	NOUN
cet-15115	37	60	compared	compare	VERB
cet-15115	37	61	to	to	ADP
cet-15115	37	62	the	the	DET
cet-15115	37	63	mlr	mlr	NOUN
cet-15115	37	64	model	model	NOUN
cet-15115	37	65	proposed	propose	VERB
cet-15115	37	66	in	in	ADP
cet-15115	37	67	2019	2019	NUM
cet-15115	37	68	.	.	PUNCT
cet-15115	38	1	this	this	DET
cet-15115	38	2	database	database	NOUN
cet-15115	38	3	contains	contain	VERB
cet-15115	38	4	650	650	NUM
cet-15115	38	5	data	datum	NOUN
cet-15115	38	6	points	point	NOUN
cet-15115	38	7	for	for	ADP
cet-15115	38	8	60	60	NUM
cet-15115	38	9	binary	binary	ADJ
cet-15115	38	10	liquid	liquid	ADJ
cet-15115	38	11	mixtures	mixture	NOUN
cet-15115	38	12	(	(	PUNCT
cet-15115	38	13	involving	involve	VERB
cet-15115	38	14	47	47	NUM
cet-15115	38	15	different	different	ADJ
cet-15115	38	16	pure	pure	ADJ
cet-15115	38	17	compounds	compound	NOUN
cet-15115	38	18	)	)	PUNCT
cet-15115	38	19	.	.	PUNCT
cet-15115	39	1	they	they	PRON
cet-15115	39	2	have	have	AUX
cet-15115	39	3	been	be	AUX
cet-15115	39	4	identified	identify	VERB
cet-15115	39	5	and	and	CCONJ
cet-15115	39	6	selected	select	VERB
cet-15115	39	7	from	from	ADP
cet-15115	39	8	a	a	DET
cet-15115	39	9	wide	wide	ADJ
cet-15115	39	10	literature	literature	NOUN
cet-15115	39	11	compilation	compilation	NOUN
cet-15115	39	12	(	(	PUNCT
cet-15115	39	13	18	18	NUM
cet-15115	39	14	different	different	ADJ
cet-15115	39	15	publications	publication	NOUN
cet-15115	39	16	)	)	PUNCT
cet-15115	39	17	.	.	PUNCT
cet-15115	40	1	all	all	DET
cet-15115	40	2	flash	flash	NOUN
cet-15115	40	3	points	point	NOUN
cet-15115	40	4	were	be	AUX
cet-15115	40	5	measured	measure	VERB
cet-15115	40	6	in	in	ADP
cet-15115	40	7	closed	close	VERB
cet-15115	40	8	cup	cup	NOUN
cet-15115	40	9	apparatus	apparatus	NOUN
cet-15115	40	10	according	accord	VERB
cet-15115	40	11	to	to	ADP
cet-15115	40	12	astm	astm	PROPN
cet-15115	40	13	d56	d56	PROPN
cet-15115	40	14	,	,	PUNCT
cet-15115	40	15	astm	astm	PROPN
cet-15115	40	16	d93	d93	NOUN
cet-15115	40	17	or	or	CCONJ
cet-15115	40	18	astm	astm	PROPN
cet-15115	40	19	d3828	d3828	PROPN
cet-15115	40	20	standards	standard	NOUN
cet-15115	40	21	.	.	PUNCT
cet-15115	41	1	the	the	DET
cet-15115	41	2	preliminary	preliminary	ADJ
cet-15115	41	3	data	data	NOUN
cet-15115	41	4	exploration	exploration	NOUN
cet-15115	41	5	exhibits	exhibit	VERB
cet-15115	41	6	information	information	NOUN
cet-15115	41	7	that	that	PRON
cet-15115	41	8	can	can	AUX
cet-15115	41	9	impact	impact	VERB
cet-15115	41	10	the	the	DET
cet-15115	41	11	development	development	NOUN
cet-15115	41	12	of	of	ADP
cet-15115	41	13	the	the	DET
cet-15115	41	14	model	model	NOUN
cet-15115	41	15	in	in	ADP
cet-15115	41	16	the	the	DET
cet-15115	41	17	following	following	NOUN
cet-15115	41	18	.	.	PUNCT
cet-15115	42	1	at	at	ADP
cet-15115	42	2	first	first	ADV
cet-15115	42	3	,	,	PUNCT
cet-15115	42	4	two	two	NUM
cet-15115	42	5	compounds	compound	NOUN
cet-15115	42	6	are	be	AUX
cet-15115	42	7	highly	highly	ADV
cet-15115	42	8	represented	represent	VERB
cet-15115	42	9	in	in	ADP
cet-15115	42	10	the	the	DET
cet-15115	42	11	dataset	dataset	NOUN
cet-15115	42	12	(	(	PUNCT
cet-15115	42	13	as	as	SCONJ
cet-15115	42	14	shown	show	VERB
cet-15115	42	15	in	in	ADP
cet-15115	42	16	figure	figure	NOUN
cet-15115	42	17	1	1	NUM
cet-15115	42	18	):	):	PUNCT
cet-15115	42	19	methanol	methanol	NOUN
cet-15115	42	20	and	and	CCONJ
cet-15115	42	21	n	n	CCONJ
cet-15115	42	22	-	-	PUNCT
cet-15115	42	23	octane	octane	NOUN
cet-15115	42	24	,	,	PUNCT
cet-15115	42	25	which	which	PRON
cet-15115	42	26	are	be	AUX
cet-15115	42	27	associated	associate	VERB
cet-15115	42	28	with	with	ADP
cet-15115	42	29	respectively	respectively	ADV
cet-15115	42	30	12	12	NUM
cet-15115	42	31	%	%	NOUN
cet-15115	42	32	and	and	CCONJ
cet-15115	42	33	10	10	NUM
cet-15115	42	34	%	%	NOUN
cet-15115	42	35	of	of	ADP
cet-15115	42	36	the	the	DET
cet-15115	42	37	data	data	NOUN
cet-15115	42	38	points	point	NOUN
cet-15115	42	39	.	.	PUNCT
cet-15115	43	1	looking	look	VERB
cet-15115	43	2	more	more	ADV
cet-15115	43	3	globally	globally	ADV
cet-15115	43	4	at	at	ADP
cet-15115	43	5	the	the	DET
cet-15115	43	6	38	38	NUM
cet-15115	43	7	chemical	chemical	NOUN
cet-15115	43	8	families	family	NOUN
cet-15115	43	9	involved	involve	VERB
cet-15115	43	10	in	in	ADP
cet-15115	43	11	the	the	DET
cet-15115	43	12	mixtures	mixture	NOUN
cet-15115	43	13	,	,	PUNCT
cet-15115	43	14	it	it	PRON
cet-15115	43	15	appeared	appear	VERB
cet-15115	43	16	that	that	SCONJ
cet-15115	43	17	alcohol	alcohol	NOUN
cet-15115	43	18	-	-	PUNCT
cet-15115	43	19	hydrocarbon	hydrocarbon	NOUN
cet-15115	43	20	mixtures	mixture	NOUN
cet-15115	43	21	are	be	AUX
cet-15115	43	22	particularly	particularly	ADV
cet-15115	43	23	represented	represent	VERB
cet-15115	43	24	(	(	PUNCT
cet-15115	43	25	37	37	NUM
cet-15115	43	26	%	%	NOUN
cet-15115	43	27	of	of	ADP
cet-15115	43	28	the	the	DET
cet-15115	43	29	data	data	NOUN
cet-15115	43	30	points	point	NOUN
cet-15115	43	31	)	)	PUNCT
cet-15115	43	32	.	.	PUNCT
cet-15115	44	1	this	this	PRON
cet-15115	44	2	suggests	suggest	VERB
cet-15115	44	3	their	their	PRON
cet-15115	44	4	importance	importance	NOUN
cet-15115	44	5	in	in	ADP
cet-15115	44	6	studies	study	NOUN
cet-15115	44	7	related	relate	VERB
cet-15115	44	8	to	to	ADP
cet-15115	44	9	the	the	DET
cet-15115	44	10	flammability	flammability	NOUN
cet-15115	44	11	risks	risk	NOUN
cet-15115	44	12	of	of	ADP
cet-15115	44	13	liquid	liquid	ADJ
cet-15115	44	14	mixtures	mixture	NOUN
cet-15115	44	15	,	,	PUNCT
cet-15115	44	16	and	and	CCONJ
cet-15115	44	17	predictive	predictive	ADJ
cet-15115	44	18	models	model	NOUN
cet-15115	44	19	should	should	AUX
cet-15115	44	20	be	be	AUX
cet-15115	44	21	particularly	particularly	ADV
cet-15115	44	22	robust	robust	ADJ
cet-15115	44	23	and	and	CCONJ
cet-15115	44	24	accurate	accurate	ADJ
cet-15115	44	25	for	for	ADP
cet-15115	44	26	these	these	DET
cet-15115	44	27	substances	substance	NOUN
cet-15115	44	28	.	.	PUNCT
cet-15115	45	1	however	however	ADV
cet-15115	45	2	,	,	PUNCT
cet-15115	45	3	the	the	DET
cet-15115	45	4	imbalance	imbalance	NOUN
cet-15115	45	5	between	between	ADP
cet-15115	45	6	the	the	DET
cet-15115	45	7	compounds	compound	NOUN
cet-15115	45	8	/	/	SYM
cet-15115	45	9	mixtures	mixture	NOUN
cet-15115	45	10	could	could	AUX
cet-15115	45	11	lead	lead	VERB
cet-15115	45	12	to	to	ADP
cet-15115	45	13	lower	low	ADJ
cet-15115	45	14	predictive	predictive	ADJ
cet-15115	45	15	performances	performance	NOUN
cet-15115	45	16	for	for	ADP
cet-15115	45	17	other	other	ADJ
cet-15115	45	18	compounds	compound	NOUN
cet-15115	45	19	and	and	CCONJ
cet-15115	45	20	to	to	ADP
cet-15115	45	21	generalization	generalization	NOUN
cet-15115	45	22	issues	issue	NOUN
cet-15115	45	23	in	in	ADP
cet-15115	45	24	the	the	DET
cet-15115	45	25	models	model	NOUN
cet-15115	45	26	.	.	PUNCT
cet-15115	46	1	figure	figure	VERB
cet-15115	46	2	1	1	NUM
cet-15115	46	3	:	:	PUNCT
cet-15115	46	4	distribution	distribution	NOUN
cet-15115	46	5	of	of	ADP
cet-15115	46	6	data	datum	NOUN
cet-15115	46	7	points	point	NOUN
cet-15115	46	8	in	in	ADP
cet-15115	46	9	the	the	DET
cet-15115	46	10	dataset	dataset	NOUN
cet-15115	46	11	by	by	ADP
cet-15115	46	12	pure	pure	ADJ
cet-15115	46	13	compounds	compound	NOUN
cet-15115	46	14	and	and	CCONJ
cet-15115	46	15	by	by	ADP
cet-15115	46	16	type	type	NOUN
cet-15115	46	17	of	of	ADP
cet-15115	46	18	mixtures	mixture	NOUN
cet-15115	46	19	(	(	PUNCT
cet-15115	46	20	in	in	ADP
cet-15115	46	21	terms	term	NOUN
cet-15115	46	22	of	of	ADP
cet-15115	46	23	chemical	chemical	NOUN
cet-15115	46	24	families	family	NOUN
cet-15115	46	25	)	)	PUNCT
cet-15115	46	26	we	we	PRON
cet-15115	46	27	also	also	ADV
cet-15115	46	28	analysed	analyse	VERB
cet-15115	46	29	the	the	DET
cet-15115	46	30	property	property	NOUN
cet-15115	46	31	distribution	distribution	NOUN
cet-15115	46	32	in	in	ADP
cet-15115	46	33	the	the	DET
cet-15115	46	34	database	database	NOUN
cet-15115	46	35	(	(	PUNCT
cet-15115	46	36	figure	figure	NOUN
cet-15115	46	37	2	2	NUM
cet-15115	46	38	)	)	PUNCT
cet-15115	46	39	.	.	PUNCT
cet-15115	47	1	one	one	PRON
cet-15115	47	2	may	may	AUX
cet-15115	47	3	notice	notice	VERB
cet-15115	47	4	that	that	SCONJ
cet-15115	47	5	only	only	ADV
cet-15115	47	6	few	few	ADJ
cet-15115	47	7	data	datum	NOUN
cet-15115	47	8	are	be	AUX
cet-15115	47	9	above	above	ADP
cet-15115	47	10	60	60	NUM
cet-15115	47	11	°	°	ADP
cet-15115	47	12	c	c	NOUN
cet-15115	47	13	(	(	PUNCT
cet-15115	47	14	only	only	ADV
cet-15115	47	15	9	9	NUM
cet-15115	47	16	%	%	NOUN
cet-15115	47	17	)	)	PUNCT
cet-15115	47	18	indicating	indicate	VERB
cet-15115	47	19	that	that	SCONJ
cet-15115	47	20	almost	almost	ADV
cet-15115	47	21	all	all	DET
cet-15115	47	22	the	the	DET
cet-15115	47	23	tested	test	VERB
cet-15115	47	24	mixtures	mixture	NOUN
cet-15115	47	25	were	be	AUX
cet-15115	47	26	flammable	flammable	ADJ
cet-15115	47	27	.	.	PUNCT
cet-15115	48	1	so	so	ADV
cet-15115	48	2	,	,	PUNCT
cet-15115	48	3	the	the	DET
cet-15115	48	4	developed	develop	VERB
cet-15115	48	5	models	model	NOUN
cet-15115	48	6	might	might	AUX
cet-15115	48	7	be	be	AUX
cet-15115	48	8	more	more	ADV
cet-15115	48	9	relevant	relevant	ADJ
cet-15115	48	10	to	to	PART
cet-15115	48	11	compare	compare	VERB
cet-15115	48	12	the	the	DET
cet-15115	48	13	flash	flash	NOUN
cet-15115	48	14	point	point	NOUN
cet-15115	48	15	among	among	ADP
cet-15115	48	16	flammable	flammable	ADJ
cet-15115	48	17	mixtures	mixture	NOUN
cet-15115	48	18	than	than	SCONJ
cet-15115	48	19	to	to	PART
cet-15115	48	20	identify	identify	VERB
cet-15115	48	21	non	non	ADJ
cet-15115	48	22	-	-	ADJ
cet-15115	48	23	flammable	flammable	ADJ
cet-15115	48	24	mixtures	mixture	NOUN
cet-15115	48	25	from	from	ADP
cet-15115	48	26	flammable	flammable	ADJ
cet-15115	48	27	ones	one	NOUN
cet-15115	48	28	.	.	PUNCT
cet-15115	49	1	figure	figure	VERB
cet-15115	49	2	2	2	NUM
cet-15115	49	3	:	:	PUNCT
cet-15115	49	4	distribution	distribution	NOUN
cet-15115	49	5	of	of	ADP
cet-15115	49	6	flash	flash	NOUN
cet-15115	49	7	point	point	NOUN
cet-15115	49	8	(	(	PUNCT
cet-15115	49	9	in	in	ADP
cet-15115	49	10	°	°	NOUN
cet-15115	49	11	c	c	NOUN
cet-15115	49	12	)	)	PUNCT
cet-15115	49	13	data	datum	NOUN
cet-15115	49	14	in	in	ADP
cet-15115	49	15	the	the	DET
cet-15115	49	16	dataset	dataset	NOUN
cet-15115	49	17	at	at	ADP
cet-15115	49	18	last	last	ADJ
cet-15115	49	19	,	,	PUNCT
cet-15115	49	20	it	it	PRON
cet-15115	49	21	may	may	AUX
cet-15115	49	22	be	be	AUX
cet-15115	49	23	noticed	notice	VERB
cet-15115	49	24	that	that	SCONJ
cet-15115	49	25	different	different	ADJ
cet-15115	49	26	shapes	shape	NOUN
cet-15115	49	27	of	of	ADP
cet-15115	49	28	flash	flash	NOUN
cet-15115	49	29	point	point	NOUN
cet-15115	49	30	profiles	profile	NOUN
cet-15115	49	31	are	be	AUX
cet-15115	49	32	observed	observe	VERB
cet-15115	49	33	.	.	PUNCT
cet-15115	50	1	indeed	indeed	ADV
cet-15115	50	2	,	,	PUNCT
cet-15115	50	3	as	as	SCONJ
cet-15115	50	4	illustrated	illustrate	VERB
cet-15115	50	5	in	in	ADP
cet-15115	50	6	figure	figure	NOUN
cet-15115	50	7	3	3	NUM
cet-15115	50	8	,	,	PUNCT
cet-15115	50	9	some	some	DET
cet-15115	50	10	mixtures	mixture	NOUN
cet-15115	50	11	present	present	ADJ
cet-15115	50	12	quasi	quasi	ADJ
cet-15115	50	13	-	-	ADJ
cet-15115	50	14	ideal	ideal	ADJ
cet-15115	50	15	behaviours	behaviour	NOUN
cet-15115	50	16	(	(	PUNCT
cet-15115	50	17	like	like	INTJ
cet-15115	50	18	in	in	ADP
cet-15115	50	19	the	the	DET
cet-15115	50	20	case	case	NOUN
cet-15115	50	21	of	of	ADP
cet-15115	50	22	1	1	NUM
cet-15115	50	23	-	-	PUNCT
cet-15115	50	24	propanol	propanol	ADJ
cet-15115	50	25	/	/	SYM
cet-15115	50	26	1	1	NUM
cet-15115	50	27	-	-	PUNCT
cet-15115	50	28	pentanol	pentanol	NOUN
cet-15115	50	29	mixture	mixture	NOUN
cet-15115	50	30	)	)	PUNCT
cet-15115	50	31	,	,	PUNCT
cet-15115	50	32	whereas	whereas	SCONJ
cet-15115	50	33	others	other	NOUN
cet-15115	50	34	are	be	AUX
cet-15115	50	35	strongly	strongly	ADV
cet-15115	50	36	non	non	ADJ
cet-15115	50	37	-	-	ADJ
cet-15115	50	38	ideal	ideal	ADJ
cet-15115	50	39	.	.	PUNCT
cet-15115	51	1	for	for	ADP
cet-15115	51	2	instance	instance	NOUN
cet-15115	51	3	,	,	PUNCT
cet-15115	51	4	the	the	DET
cet-15115	51	5	propanol	propanol	NOUN
cet-15115	51	6	/	/	SYM
cet-15115	51	7	n	n	CCONJ
cet-15115	51	8	-	-	PUNCT
cet-15115	51	9	octane	octane	NOUN
cet-15115	51	10	mixture	mixture	NOUN
cet-15115	51	11	presents	present	VERB
cet-15115	51	12	a	a	DET
cet-15115	51	13	minimum	minimum	NOUN
cet-15115	51	14	flash	flash	NOUN
cet-15115	51	15	point	point	NOUN
cet-15115	51	16	behaviour	behaviour	NOUN
cet-15115	51	17	,	,	PUNCT
cet-15115	51	18	with	with	ADP
cet-15115	51	19	the	the	DET
cet-15115	51	20	flash	flash	NOUN
cet-15115	51	21	point	point	NOUN
cet-15115	51	22	of	of	ADP
cet-15115	51	23	the	the	DET
cet-15115	51	24	mixture	mixture	NOUN
cet-15115	51	25	lower	low	ADJ
cet-15115	51	26	than	than	ADP
cet-15115	51	27	the	the	DET
cet-15115	51	28	ones	one	NOUN
cet-15115	51	29	of	of	ADP
cet-15115	51	30	the	the	DET
cet-15115	51	31	pure	pure	ADJ
cet-15115	51	32	compounds	compound	NOUN
cet-15115	51	33	.	.	PUNCT
cet-15115	52	1	another	another	DET
cet-15115	52	2	example	example	NOUN
cet-15115	52	3	of	of	ADP
cet-15115	52	4	non	non	ADJ
cet-15115	52	5	-	-	ADJ
cet-15115	52	6	ideal	ideal	ADJ
cet-15115	52	7	profile	profile	NOUN
cet-15115	52	8	is	be	AUX
cet-15115	52	9	the	the	DET
cet-15115	52	10	n	n	CCONJ
cet-15115	52	11	-	-	PUNCT
cet-15115	52	12	decane	decane	NOUN
cet-15115	52	13	/	/	SYM
cet-15115	52	14	acetone	acetone	NOUN
cet-15115	52	15	mixture	mixture	NOUN
cet-15115	52	16	.	.	PUNCT
cet-15115	53	1	acetone	acetone	NOUN
cet-15115	53	2	is	be	AUX
cet-15115	53	3	highly	highly	ADV
cet-15115	53	4	flammable	flammable	ADJ
cet-15115	53	5	,	,	PUNCT
cet-15115	53	6	and	and	CCONJ
cet-15115	53	7	a	a	DET
cet-15115	53	8	large	large	ADJ
cet-15115	53	9	concentration	concentration	NOUN
cet-15115	53	10	of	of	ADP
cet-15115	53	11	n	n	CCONJ
cet-15115	53	12	-	-	PUNCT
cet-15115	53	13	decane	decane	NOUN
cet-15115	53	14	(	(	PUNCT
cet-15115	53	15	less	less	ADV
cet-15115	53	16	flammable	flammable	ADJ
cet-15115	53	17	)	)	PUNCT
cet-15115	53	18	is	be	AUX
cet-15115	53	19	needed	need	VERB
cet-15115	53	20	to	to	PART
cet-15115	53	21	increase	increase	VERB
cet-15115	53	22	the	the	DET
cet-15115	53	23	flash	flash	NOUN
cet-15115	53	24	point	point	NOUN
cet-15115	53	25	,	,	PUNCT
cet-15115	53	26	but	but	CCONJ
cet-15115	53	27	this	this	DET
cet-15115	53	28	increase	increase	NOUN
cet-15115	53	29	is	be	AUX
cet-15115	53	30	then	then	ADV
cet-15115	53	31	fast	fast	ADJ
cet-15115	53	32	between	between	ADP
cet-15115	53	33	0.9	0.9	NUM
cet-15115	53	34	and	and	CCONJ
cet-15115	53	35	1	1	NUM
cet-15115	53	36	in	in	ADP
cet-15115	53	37	mole	mole	ADJ
cet-15115	53	38	fraction	fraction	NOUN
cet-15115	53	39	of	of	ADP
cet-15115	53	40	n	n	CCONJ
cet-15115	53	41	-	-	PUNCT
cet-15115	53	42	decane	decane	NOUN
cet-15115	53	43	.	.	PUNCT
cet-15115	54	1	39	39	NUM
cet-15115	54	2	figure	figure	NOUN
cet-15115	54	3	3	3	NUM
cet-15115	54	4	:	:	PUNCT
cet-15115	54	5	examples	example	NOUN
cet-15115	54	6	of	of	ADP
cet-15115	54	7	flash	flash	NOUN
cet-15115	54	8	point	point	NOUN
cet-15115	54	9	profiles	profile	NOUN
cet-15115	54	10	:	:	PUNCT
cet-15115	54	11	1	1	NUM
cet-15115	54	12	-	-	PUNCT
cet-15115	54	13	propanol/1	propanol/1	NOUN
cet-15115	54	14	-	-	PUNCT
cet-15115	54	15	pentanol	pentanol	NOUN
cet-15115	54	16	(	(	PUNCT
cet-15115	54	17	hristova	hristova	X
cet-15115	54	18	and	and	CCONJ
cet-15115	54	19	damgaliev	damgaliev	PROPN
cet-15115	54	20	,	,	PUNCT
cet-15115	54	21	2013	2013	NUM
cet-15115	54	22	)	)	PUNCT
cet-15115	54	23	,	,	PUNCT
cet-15115	54	24	1	1	NUM
cet-15115	54	25	-	-	SYM
cet-15115	54	26	propanol/	propanol/	NUM
cet-15115	54	27	n	n	CCONJ
cet-15115	54	28	-	-	PUNCT
cet-15115	54	29	octane	octane	NOUN
cet-15115	54	30	(	(	PUNCT
cet-15115	54	31	noorollahy	noorollahy	NOUN
cet-15115	54	32	et	et	PROPN
cet-15115	54	33	al	al	PROPN
cet-15115	54	34	.	.	PROPN
cet-15115	54	35	,	,	PUNCT
cet-15115	54	36	2010	2010	NUM
cet-15115	54	37	)	)	PUNCT
cet-15115	54	38	and	and	CCONJ
cet-15115	54	39	n	n	CCONJ
cet-15115	54	40	-	-	PUNCT
cet-15115	54	41	decane	decane	NOUN
cet-15115	54	42	/	/	SYM
cet-15115	54	43	acetone	acetone	NOUN
cet-15115	54	44	(	(	PUNCT
cet-15115	54	45	liaw	liaw	ADV
cet-15115	54	46	et	et	PROPN
cet-15115	54	47	al	al	PROPN
cet-15115	54	48	.	.	PROPN
cet-15115	54	49	,	,	PUNCT
cet-15115	54	50	2008	2008	NUM
cet-15115	54	51	)	)	PUNCT
cet-15115	54	52	3.2	3.2	NUM
cet-15115	54	53	descriptor	descriptor	NOUN
cet-15115	54	54	calculations	calculation	NOUN
cet-15115	54	55	once	once	ADV
cet-15115	54	56	again	again	ADV
cet-15115	54	57	,	,	PUNCT
cet-15115	54	58	no	no	DET
cet-15115	54	59	change	change	NOUN
cet-15115	54	60	was	be	AUX
cet-15115	54	61	made	make	VERB
cet-15115	54	62	to	to	ADP
cet-15115	54	63	the	the	DET
cet-15115	54	64	descriptors	descriptor	NOUN
cet-15115	54	65	used	use	VERB
cet-15115	54	66	for	for	ADP
cet-15115	54	67	the	the	DET
cet-15115	54	68	development	development	NOUN
cet-15115	54	69	of	of	ADP
cet-15115	54	70	models	model	NOUN
cet-15115	54	71	that	that	PRON
cet-15115	54	72	included	include	VERB
cet-15115	54	73	quantumchemical	quantumchemical	ADJ
cet-15115	54	74	descriptors	descriptor	NOUN
cet-15115	54	75	to	to	PART
cet-15115	54	76	focus	focus	VERB
cet-15115	54	77	the	the	DET
cet-15115	54	78	investigation	investigation	NOUN
cet-15115	54	79	on	on	ADP
cet-15115	54	80	the	the	DET
cet-15115	54	81	impact	impact	NOUN
cet-15115	54	82	of	of	ADP
cet-15115	54	83	machine	machine	NOUN
cet-15115	54	84	learning	learn	VERB
cet-15115	54	85	methods	method	NOUN
cet-15115	54	86	on	on	ADP
cet-15115	54	87	the	the	DET
cet-15115	54	88	final	final	ADJ
cet-15115	54	89	models	model	NOUN
cet-15115	54	90	.	.	PUNCT
cet-15115	55	1	the	the	DET
cet-15115	55	2	structures	structure	NOUN
cet-15115	55	3	of	of	ADP
cet-15115	55	4	the	the	DET
cet-15115	55	5	47	47	NUM
cet-15115	55	6	pure	pure	ADJ
cet-15115	55	7	compounds	compound	NOUN
cet-15115	55	8	in	in	ADP
cet-15115	55	9	the	the	DET
cet-15115	55	10	database	database	NOUN
cet-15115	55	11	were	be	AUX
cet-15115	55	12	calculated	calculate	VERB
cet-15115	55	13	using	use	VERB
cet-15115	55	14	density	density	NOUN
cet-15115	55	15	functional	functional	ADJ
cet-15115	55	16	theory	theory	NOUN
cet-15115	55	17	(	(	PUNCT
cet-15115	55	18	dft	dft	PROPN
cet-15115	55	19	)	)	PUNCT
cet-15115	55	20	with	with	ADP
cet-15115	55	21	the	the	DET
cet-15115	55	22	gaussian09	gaussian09	NOUN
cet-15115	55	23	package	package	NOUN
cet-15115	55	24	at	at	ADP
cet-15115	55	25	b3lyp/6	b3lyp/6	PROPN
cet-15115	55	26	-	-	X
cet-15115	55	27	31+g(d	31+g(d	PROPN
cet-15115	55	28	,	,	PUNCT
cet-15115	55	29	p	p	NOUN
cet-15115	55	30	)	)	PUNCT
cet-15115	55	31	level	level	NOUN
cet-15115	55	32	,	,	PUNCT
cet-15115	55	33	which	which	PRON
cet-15115	55	34	is	be	AUX
cet-15115	55	35	commonly	commonly	ADV
cet-15115	55	36	used	use	VERB
cet-15115	55	37	for	for	ADP
cet-15115	55	38	organic	organic	ADJ
cet-15115	55	39	compounds	compound	NOUN
cet-15115	55	40	.	.	PUNCT
cet-15115	56	1	based	base	VERB
cet-15115	56	2	on	on	ADP
cet-15115	56	3	these	these	DET
cet-15115	56	4	molecular	molecular	ADJ
cet-15115	56	5	structures	structure	NOUN
cet-15115	56	6	,	,	PUNCT
cet-15115	56	7	over	over	ADP
cet-15115	56	8	300	300	NUM
cet-15115	56	9	molecular	molecular	ADJ
cet-15115	56	10	descriptors	descriptor	NOUN
cet-15115	56	11	were	be	AUX
cet-15115	56	12	then	then	ADV
cet-15115	56	13	computed	compute	VERB
cet-15115	56	14	using	use	VERB
cet-15115	56	15	codessa	codessa	ADJ
cet-15115	56	16	software	software	NOUN
cet-15115	56	17	.	.	PUNCT
cet-15115	57	1	these	these	DET
cet-15115	57	2	descriptors	descriptor	NOUN
cet-15115	57	3	fall	fall	VERB
cet-15115	57	4	into	into	ADP
cet-15115	57	5	different	different	ADJ
cet-15115	57	6	categories	category	NOUN
cet-15115	57	7	:	:	PUNCT
cet-15115	57	8	(	(	PUNCT
cet-15115	57	9	i	i	NOUN
cet-15115	57	10	)	)	PUNCT
cet-15115	57	11	constitutional	constitutional	ADJ
cet-15115	57	12	descriptors	descriptor	NOUN
cet-15115	57	13	,	,	PUNCT
cet-15115	57	14	which	which	PRON
cet-15115	57	15	relate	relate	VERB
cet-15115	57	16	to	to	ADP
cet-15115	57	17	the	the	DET
cet-15115	57	18	number	number	NOUN
cet-15115	57	19	and	and	CCONJ
cet-15115	57	20	occurrence	occurrence	NOUN
cet-15115	57	21	of	of	ADP
cet-15115	57	22	specific	specific	ADJ
cet-15115	57	23	molecular	molecular	ADJ
cet-15115	57	24	features	feature	NOUN
cet-15115	57	25	,	,	PUNCT
cet-15115	57	26	such	such	ADJ
cet-15115	57	27	as	as	ADP
cet-15115	57	28	the	the	DET
cet-15115	57	29	presence	presence	NOUN
cet-15115	57	30	and	and	CCONJ
cet-15115	57	31	number	number	NOUN
cet-15115	57	32	of	of	ADP
cet-15115	57	33	specific	specific	ADJ
cet-15115	57	34	bonds	bond	NOUN
cet-15115	57	35	or	or	CCONJ
cet-15115	57	36	chemical	chemical	NOUN
cet-15115	57	37	groups	group	NOUN
cet-15115	57	38	;	;	PUNCT
cet-15115	57	39	(	(	PUNCT
cet-15115	57	40	ii	ii	X
cet-15115	57	41	)	)	PUNCT
cet-15115	57	42	topological	topological	ADJ
cet-15115	57	43	descriptors	descriptor	NOUN
cet-15115	57	44	,	,	PUNCT
cet-15115	57	45	calculated	calculate	VERB
cet-15115	57	46	from	from	ADP
cet-15115	57	47	the	the	DET
cet-15115	57	48	connectivity	connectivity	NOUN
cet-15115	57	49	table	table	NOUN
cet-15115	57	50	of	of	ADP
cet-15115	57	51	molecules	molecule	NOUN
cet-15115	57	52	;	;	PUNCT
cet-15115	57	53	(	(	PUNCT
cet-15115	57	54	iii	iii	X
cet-15115	57	55	)	)	PUNCT
cet-15115	57	56	geometric	geometric	ADJ
cet-15115	57	57	descriptors	descriptor	NOUN
cet-15115	57	58	,	,	PUNCT
cet-15115	57	59	related	relate	VERB
cet-15115	57	60	to	to	ADP
cet-15115	57	61	the	the	DET
cet-15115	57	62	three	three	NUM
cet-15115	57	63	-	-	PUNCT
cet-15115	57	64	dimensional	dimensional	ADJ
cet-15115	57	65	(	(	PUNCT
cet-15115	57	66	3d	3d	NOUN
cet-15115	57	67	)	)	PUNCT
cet-15115	57	68	structure	structure	NOUN
cet-15115	57	69	,	,	PUNCT
cet-15115	57	70	such	such	ADJ
cet-15115	57	71	as	as	ADP
cet-15115	57	72	distances	distance	NOUN
cet-15115	57	73	,	,	PUNCT
cet-15115	57	74	angles	angle	NOUN
cet-15115	57	75	in	in	ADP
cet-15115	57	76	the	the	DET
cet-15115	57	77	molecules	molecule	NOUN
cet-15115	57	78	,	,	PUNCT
cet-15115	57	79	or	or	CCONJ
cet-15115	57	80	molecular	molecular	ADJ
cet-15115	57	81	volumes	volume	NOUN
cet-15115	57	82	;	;	PUNCT
cet-15115	57	83	and	and	CCONJ
cet-15115	57	84	(	(	PUNCT
cet-15115	57	85	iv	iv	X
cet-15115	57	86	)	)	PUNCT
cet-15115	57	87	quantum	quantum	ADJ
cet-15115	57	88	chemical	chemical	NOUN
cet-15115	57	89	descriptors	descriptor	NOUN
cet-15115	57	90	,	,	PUNCT
cet-15115	57	91	which	which	PRON
cet-15115	57	92	provide	provide	VERB
cet-15115	57	93	information	information	NOUN
cet-15115	57	94	on	on	ADP
cet-15115	57	95	binding	bind	VERB
cet-15115	57	96	,	,	PUNCT
cet-15115	57	97	energetic	energetic	ADJ
cet-15115	57	98	,	,	PUNCT
cet-15115	57	99	electronic	electronic	ADJ
cet-15115	57	100	,	,	PUNCT
cet-15115	57	101	and	and	CCONJ
cet-15115	57	102	thermodynamic	thermodynamic	ADJ
cet-15115	57	103	properties	property	NOUN
cet-15115	57	104	.	.	PUNCT
cet-15115	58	1	in	in	ADP
cet-15115	58	2	addition	addition	NOUN
cet-15115	58	3	to	to	ADP
cet-15115	58	4	those	those	PRON
cet-15115	58	5	calculated	calculate	VERB
cet-15115	58	6	by	by	ADP
cet-15115	58	7	codessa	codessa	NOUN
cet-15115	58	8	,	,	PUNCT
cet-15115	58	9	some	some	DET
cet-15115	58	10	descriptors	descriptor	NOUN
cet-15115	58	11	were	be	AUX
cet-15115	58	12	determined	determine	VERB
cet-15115	58	13	manually	manually	ADV
cet-15115	58	14	,	,	PUNCT
cet-15115	58	15	such	such	ADJ
cet-15115	58	16	as	as	ADP
cet-15115	58	17	the	the	DET
cet-15115	58	18	presence	presence	NOUN
cet-15115	58	19	and	and	CCONJ
cet-15115	58	20	counts	count	NOUN
cet-15115	58	21	of	of	ADP
cet-15115	58	22	functional	functional	ADJ
cet-15115	58	23	groups	group	NOUN
cet-15115	58	24	identified	identify	VERB
cet-15115	58	25	in	in	ADP
cet-15115	58	26	the	the	DET
cet-15115	58	27	dataset	dataset	NOUN
cet-15115	58	28	,	,	PUNCT
cet-15115	58	29	like	like	ADP
cet-15115	58	30	alcohol	alcohol	NOUN
cet-15115	58	31	functions	function	NOUN
cet-15115	58	32	.	.	PUNCT
cet-15115	59	1	this	this	PRON
cet-15115	59	2	was	be	AUX
cet-15115	59	3	also	also	ADV
cet-15115	59	4	the	the	DET
cet-15115	59	5	case	case	NOUN
cet-15115	59	6	for	for	ADP
cet-15115	59	7	quantum	quantum	ADJ
cet-15115	59	8	chemical	chemical	NOUN
cet-15115	59	9	descriptors	descriptor	NOUN
cet-15115	59	10	,	,	PUNCT
cet-15115	59	11	such	such	ADJ
cet-15115	59	12	as	as	ADP
cet-15115	59	13	conceptual	conceptual	ADJ
cet-15115	59	14	dft	dft	PROPN
cet-15115	59	15	descriptors	descriptor	NOUN
cet-15115	59	16	,	,	PUNCT
cet-15115	59	17	as	as	SCONJ
cet-15115	59	18	done	do	VERB
cet-15115	59	19	in	in	ADP
cet-15115	59	20	previous	previous	ADJ
cet-15115	59	21	works	work	NOUN
cet-15115	59	22	(	(	PUNCT
cet-15115	59	23	fayet	fayet	PROPN
cet-15115	59	24	et	et	PROPN
cet-15115	59	25	al	al	PROPN
cet-15115	59	26	.	.	PROPN
cet-15115	59	27	,	,	PUNCT
cet-15115	59	28	2009	2009	NUM
cet-15115	59	29	)	)	PUNCT
cet-15115	59	30	.	.	PUNCT
cet-15115	60	1	to	to	PART
cet-15115	60	2	account	account	VERB
cet-15115	60	3	for	for	ADP
cet-15115	60	4	the	the	DET
cet-15115	60	5	trends	trend	NOUN
cet-15115	60	6	followed	follow	VERB
cet-15115	60	7	by	by	ADP
cet-15115	60	8	the	the	DET
cet-15115	60	9	property	property	NOUN
cet-15115	60	10	with	with	ADP
cet-15115	60	11	the	the	DET
cet-15115	60	12	concentration	concentration	NOUN
cet-15115	60	13	of	of	ADP
cet-15115	60	14	its	its	PRON
cet-15115	60	15	constituents	constituent	NOUN
cet-15115	60	16	,	,	PUNCT
cet-15115	60	17	the	the	DET
cet-15115	60	18	series	series	NOUN
cet-15115	60	19	of	of	ADP
cet-15115	60	20	mixture	mixture	NOUN
cet-15115	60	21	formulas	formula	NOUN
cet-15115	60	22	proposed	propose	VERB
cet-15115	60	23	in	in	ADP
cet-15115	60	24	previous	previous	ADJ
cet-15115	60	25	work	work	NOUN
cet-15115	60	26	(	(	PUNCT
cet-15115	60	27	fayet	fayet	PROPN
cet-15115	60	28	and	and	CCONJ
cet-15115	60	29	rotureau	rotureau	NOUN
cet-15115	60	30	,	,	PUNCT
cet-15115	60	31	2019	2019	NUM
cet-15115	60	32	)	)	PUNCT
cet-15115	60	33	was	be	AUX
cet-15115	60	34	used	use	VERB
cet-15115	60	35	.	.	PUNCT
cet-15115	61	1	these	these	DET
cet-15115	61	2	so	so	ADV
cet-15115	61	3	-	-	PUNCT
cet-15115	61	4	called	call	VERB
cet-15115	61	5	mixture	mixture	NOUN
cet-15115	61	6	descriptors	descriptor	NOUN
cet-15115	61	7	d	d	X
cet-15115	61	8	are	be	AUX
cet-15115	61	9	based	base	VERB
cet-15115	61	10	on	on	ADP
cet-15115	61	11	the	the	DET
cet-15115	61	12	molecular	molecular	ADJ
cet-15115	61	13	descriptors	descriptor	NOUN
cet-15115	61	14	di	di	VERB
cet-15115	61	15	and	and	CCONJ
cet-15115	61	16	the	the	DET
cet-15115	61	17	molar	molar	ADJ
cet-15115	61	18	fraction	fraction	NOUN
cet-15115	61	19	xi	xi	ADP
cet-15115	61	20	of	of	ADP
cet-15115	61	21	each	each	DET
cet-15115	61	22	component	component	NOUN
cet-15115	61	23	in	in	ADP
cet-15115	61	24	the	the	DET
cet-15115	61	25	mixture	mixture	NOUN
cet-15115	61	26	,	,	PUNCT
cet-15115	61	27	as	as	SCONJ
cet-15115	61	28	summarized	summarize	VERB
cet-15115	61	29	in	in	ADP
cet-15115	61	30	table	table	NOUN
cet-15115	61	31	1	1	NUM
cet-15115	61	32	.	.	PUNCT
cet-15115	62	1	in	in	ADP
cet-15115	62	2	the	the	DET
cet-15115	62	3	case	case	NOUN
cet-15115	62	4	of	of	ADP
cet-15115	62	5	the	the	DET
cet-15115	62	6	flash	flash	NOUN
cet-15115	62	7	point	point	NOUN
cet-15115	62	8	of	of	ADP
cet-15115	62	9	mixtures	mixture	NOUN
cet-15115	62	10	,	,	PUNCT
cet-15115	62	11	their	their	PRON
cet-15115	62	12	profile	profile	NOUN
cet-15115	62	13	with	with	ADP
cet-15115	62	14	concentration	concentration	NOUN
cet-15115	62	15	does	do	AUX
cet-15115	62	16	not	not	PART
cet-15115	62	17	follow	follow	VERB
cet-15115	62	18	a	a	DET
cet-15115	62	19	simple	simple	ADJ
cet-15115	62	20	dilution	dilution	NOUN
cet-15115	62	21	effect	effect	NOUN
cet-15115	62	22	.	.	PUNCT
cet-15115	63	1	indeed	indeed	ADV
cet-15115	63	2	,	,	PUNCT
cet-15115	63	3	it	it	PRON
cet-15115	63	4	is	be	AUX
cet-15115	63	5	influenced	influence	VERB
cet-15115	63	6	by	by	ADP
cet-15115	63	7	different	different	ADJ
cet-15115	63	8	factors	factor	NOUN
cet-15115	63	9	,	,	PUNCT
cet-15115	63	10	such	such	ADJ
cet-15115	63	11	as	as	ADP
cet-15115	63	12	the	the	DET
cet-15115	63	13	affinity	affinity	NOUN
cet-15115	63	14	between	between	ADP
cet-15115	63	15	compounds	compound	NOUN
cet-15115	63	16	and	and	CCONJ
cet-15115	63	17	their	their	PRON
cet-15115	63	18	respective	respective	ADJ
cet-15115	63	19	vapour	vapour	NOUN
cet-15115	63	20	pressures	pressure	NOUN
cet-15115	63	21	.	.	PUNCT
cet-15115	64	1	therefore	therefore	ADV
cet-15115	64	2	,	,	PUNCT
cet-15115	64	3	both	both	CCONJ
cet-15115	64	4	linear	linear	ADJ
cet-15115	64	5	and	and	CCONJ
cet-15115	64	6	non	non	ADJ
cet-15115	64	7	-	-	ADJ
cet-15115	64	8	linear	linear	ADJ
cet-15115	64	9	formulas	formula	NOUN
cet-15115	64	10	were	be	AUX
cet-15115	64	11	considered	consider	VERB
cet-15115	64	12	,	,	PUNCT
cet-15115	64	13	as	as	SCONJ
cet-15115	64	14	presented	present	VERB
cet-15115	64	15	in	in	ADP
cet-15115	64	16	table	table	NOUN
cet-15115	64	17	1	1	NUM
cet-15115	64	18	.	.	SYM
cet-15115	64	19	3.3	3.3	NUM
cet-15115	64	20	development	development	NOUN
cet-15115	64	21	and	and	CCONJ
cet-15115	64	22	validation	validation	NOUN
cet-15115	64	23	of	of	ADP
cet-15115	64	24	the	the	DET
cet-15115	64	25	models	model	NOUN
cet-15115	64	26	different	different	ADJ
cet-15115	64	27	machine	machine	NOUN
cet-15115	64	28	learning	learn	VERB
cet-15115	64	29	algorithms	algorithm	NOUN
cet-15115	64	30	were	be	AUX
cet-15115	64	31	tested	test	VERB
cet-15115	64	32	(	(	PUNCT
cet-15115	64	33	using	use	VERB
cet-15115	64	34	a	a	DET
cet-15115	64	35	python	python	NOUN
cet-15115	64	36	environment	environment	NOUN
cet-15115	64	37	)	)	PUNCT
cet-15115	64	38	to	to	PART
cet-15115	64	39	develop	develop	VERB
cet-15115	64	40	predictive	predictive	ADJ
cet-15115	64	41	models	model	NOUN
cet-15115	64	42	of	of	ADP
cet-15115	64	43	the	the	DET
cet-15115	64	44	target	target	NOUN
cet-15115	64	45	property	property	NOUN
cet-15115	64	46	from	from	ADP
cet-15115	64	47	the	the	DET
cet-15115	64	48	mixture	mixture	NOUN
cet-15115	64	49	descriptors	descriptor	NOUN
cet-15115	64	50	:	:	PUNCT
cet-15115	64	51	support	support	NOUN
cet-15115	64	52	vector	vector	NOUN
cet-15115	64	53	regression	regression	NOUN
cet-15115	64	54	(	(	PUNCT
cet-15115	64	55	svr	svr	PROPN
cet-15115	64	56	)	)	PUNCT
cet-15115	64	57	,	,	PUNCT
cet-15115	64	58	random	random	ADJ
cet-15115	64	59	forest	forest	NOUN
cet-15115	64	60	(	(	PUNCT
cet-15115	64	61	rf	rf	NOUN
cet-15115	64	62	)	)	PUNCT
cet-15115	64	63	,	,	PUNCT
cet-15115	64	64	extreme	extreme	ADJ
cet-15115	64	65	gradient	gradient	NOUN
cet-15115	64	66	boosting	boost	VERB
cet-15115	64	67	(	(	PUNCT
cet-15115	64	68	xgboost	xgboost	NUM
cet-15115	64	69	)	)	PUNCT
cet-15115	64	70	and	and	CCONJ
cet-15115	64	71	artificial	artificial	ADJ
cet-15115	64	72	neural	neural	ADJ
cet-15115	64	73	networks	network	NOUN
cet-15115	64	74	(	(	PUNCT
cet-15115	64	75	ann	ann	PROPN
cet-15115	64	76	)	)	PUNCT
cet-15115	64	77	.	.	PUNCT
cet-15115	65	1	models	model	NOUN
cet-15115	65	2	were	be	AUX
cet-15115	65	3	first	first	ADV
cet-15115	65	4	developed	develop	VERB
cet-15115	65	5	on	on	ADP
cet-15115	65	6	the	the	DET
cet-15115	65	7	training	training	NOUN
cet-15115	65	8	set	set	NOUN
cet-15115	65	9	.	.	PUNCT
cet-15115	66	1	descriptor	descriptor	NOUN
cet-15115	66	2	selection	selection	NOUN
cet-15115	66	3	was	be	AUX
cet-15115	66	4	done	do	VERB
cet-15115	66	5	using	use	VERB
cet-15115	66	6	recursive	recursive	ADJ
cet-15115	66	7	feature	feature	NOUN
cet-15115	66	8	elimination	elimination	NOUN
cet-15115	66	9	(	(	PUNCT
cet-15115	66	10	rfe	rfe	NOUN
cet-15115	66	11	)	)	PUNCT
cet-15115	66	12	coupled	couple	VERB
cet-15115	66	13	with	with	ADP
cet-15115	66	14	rf	rf	NOUN
cet-15115	66	15	training	training	NOUN
cet-15115	66	16	to	to	PART
cet-15115	66	17	estimate	estimate	VERB
cet-15115	66	18	the	the	DET
cet-15115	66	19	importance	importance	NOUN
cet-15115	66	20	of	of	ADP
cet-15115	66	21	each	each	DET
cet-15115	66	22	descriptor	descriptor	NOUN
cet-15115	66	23	.	.	PUNCT
cet-15115	67	1	the	the	DET
cet-15115	67	2	less	less	ADV
cet-15115	67	3	important	important	ADJ
cet-15115	67	4	descriptors	descriptor	NOUN
cet-15115	67	5	were	be	AUX
cet-15115	67	6	eliminated	eliminate	VERB
cet-15115	67	7	until	until	SCONJ
cet-15115	67	8	they	they	PRON
cet-15115	67	9	reached	reach	VERB
cet-15115	67	10	the	the	DET
cet-15115	67	11	best	good	ADJ
cet-15115	67	12	cross	cross	ADJ
cet-15115	67	13	-	-	ADJ
cet-15115	67	14	validation	validation	ADJ
cet-15115	67	15	performances	performance	NOUN
cet-15115	67	16	for	for	ADP
cet-15115	67	17	the	the	DET
cet-15115	67	18	model	model	NOUN
cet-15115	67	19	.	.	PUNCT
cet-15115	68	1	model	model	PROPN
cet-15115	68	2	quality	quality	NOUN
cet-15115	68	3	was	be	AUX
cet-15115	68	4	evaluated	evaluate	VERB
cet-15115	68	5	based	base	VERB
cet-15115	68	6	on	on	ADP
cet-15115	68	7	the	the	DET
cet-15115	68	8	correlation	correlation	NOUN
cet-15115	68	9	within	within	ADP
cet-15115	68	10	the	the	DET
cet-15115	68	11	training	training	NOUN
cet-15115	68	12	set	set	NOUN
cet-15115	68	13	(	(	PUNCT
cet-15115	68	14	coefficient	coefficient	NOUN
cet-15115	68	15	of	of	ADP
cet-15115	68	16	determination	determination	NOUN
cet-15115	68	17	r²	r²	VERB
cet-15115	68	18	and	and	CCONJ
cet-15115	68	19	mean	mean	VERB
cet-15115	68	20	absolute	absolute	ADJ
cet-15115	68	21	error	error	NOUN
cet-15115	68	22	mae	mae	PROPN
cet-15115	68	23	)	)	PUNCT
cet-15115	68	24	complemented	complement	VERB
cet-15115	68	25	by	by	ADP
cet-15115	68	26	a	a	DET
cet-15115	68	27	cross	cross	ADJ
cet-15115	68	28	-	-	ADJ
cet-15115	68	29	validation	validation	ADJ
cet-15115	68	30	procedure	procedure	NOUN
cet-15115	68	31	to	to	PART
cet-15115	68	32	assess	assess	VERB
cet-15115	68	33	the	the	DET
cet-15115	68	34	models	model	NOUN
cet-15115	68	35	’	'	PUNCT
cet-15115	68	36	robustness	robustness	NOUN
cet-15115	68	37	.	.	PUNCT
cet-15115	69	1	an	an	DET
cet-15115	69	2	external	external	ADJ
cet-15115	69	3	validation	validation	NOUN
cet-15115	69	4	was	be	AUX
cet-15115	69	5	conducted	conduct	VERB
cet-15115	69	6	to	to	PART
cet-15115	69	7	assess	assess	VERB
cet-15115	69	8	the	the	DET
cet-15115	69	9	predictive	predictive	ADJ
cet-15115	69	10	performance	performance	NOUN
cet-15115	69	11	of	of	ADP
cet-15115	69	12	models	model	NOUN
cet-15115	69	13	.	.	PUNCT
cet-15115	70	1	the	the	DET
cet-15115	70	2	classical	classical	ADJ
cet-15115	70	3	method	method	NOUN
cet-15115	70	4	used	use	VERB
cet-15115	70	5	for	for	ADP
cet-15115	70	6	the	the	DET
cet-15115	70	7	validation	validation	NOUN
cet-15115	70	8	of	of	ADP
cet-15115	70	9	models	model	NOUN
cet-15115	70	10	for	for	ADP
cet-15115	70	11	pure	pure	ADJ
cet-15115	70	12	compounds	compound	NOUN
cet-15115	70	13	was	be	AUX
cet-15115	70	14	adapted	adapt	VERB
cet-15115	70	15	to	to	PART
cet-15115	70	16	better	well	ADV
cet-15115	70	17	account	account	VERB
cet-15115	70	18	for	for	ADP
cet-15115	70	19	the	the	DET
cet-15115	70	20	specificity	specificity	NOUN
cet-15115	70	21	of	of	ADP
cet-15115	70	22	mixtures	mixture	NOUN
cet-15115	70	23	.	.	PUNCT
cet-15115	71	1	indeed	indeed	ADV
cet-15115	71	2	,	,	PUNCT
cet-15115	71	3	in	in	ADP
cet-15115	71	4	a	a	DET
cet-15115	71	5	database	database	NOUN
cet-15115	71	6	of	of	ADP
cet-15115	71	7	pure	pure	ADJ
cet-15115	71	8	compounds	compound	NOUN
cet-15115	71	9	,	,	PUNCT
cet-15115	71	10	each	each	DET
cet-15115	71	11	data	datum	NOUN
cet-15115	71	12	sample	sample	NOUN
cet-15115	71	13	is	be	AUX
cet-15115	71	14	independent	independent	ADJ
cet-15115	71	15	,	,	PUNCT
cet-15115	71	16	but	but	CCONJ
cet-15115	71	17	in	in	ADP
cet-15115	71	18	the	the	DET
cet-15115	71	19	case	case	NOUN
cet-15115	71	20	of	of	ADP
cet-15115	71	21	mixtures	mixture	NOUN
cet-15115	71	22	,	,	PUNCT
cet-15115	71	23	several	several	ADJ
cet-15115	71	24	data	datum	NOUN
cet-15115	71	25	points	point	NOUN
cet-15115	71	26	are	be	AUX
cet-15115	71	27	related	relate	VERB
cet-15115	71	28	to	to	ADP
cet-15115	71	29	the	the	DET
cet-15115	71	30	same	same	ADJ
cet-15115	71	31	pure	pure	ADJ
cet-15115	71	32	compounds	compound	NOUN
cet-15115	71	33	.	.	PUNCT
cet-15115	72	1	muratov	muratov	PROPN
cet-15115	72	2	et	et	PROPN
cet-15115	72	3	al	al	PROPN
cet-15115	72	4	.	.	PROPN
cet-15115	72	5	proposed	propose	VERB
cet-15115	72	6	three	three	NUM
cet-15115	72	7	external	external	ADJ
cet-15115	72	8	validation	validation	NOUN
cet-15115	72	9	strategies	strategy	NOUN
cet-15115	72	10	applicable	applicable	ADJ
cet-15115	72	11	to	to	ADP
cet-15115	72	12	qspr	qspr	NOUN
cet-15115	72	13	models	model	NOUN
cet-15115	72	14	applied	apply	VERB
cet-15115	72	15	to	to	ADP
cet-15115	72	16	mixtures	mixture	NOUN
cet-15115	72	17	(	(	PUNCT
cet-15115	72	18	muratov	muratov	PROPN
cet-15115	72	19	et	et	PROPN
cet-15115	72	20	al	al	PROPN
cet-15115	72	21	.	.	PROPN
cet-15115	72	22	,	,	PUNCT
cet-15115	72	23	2012	2012	NUM
cet-15115	72	24	):	):	PUNCT
cet-15115	72	25	•	•	NUM
cet-15115	72	26	points	point	NOUN
cet-15115	72	27	-	-	PUNCT
cet-15115	72	28	out	out	NOUN
cet-15115	72	29	:	:	PUNCT
cet-15115	72	30	in	in	ADP
cet-15115	72	31	this	this	DET
cet-15115	72	32	strategy	strategy	NOUN
cet-15115	72	33	,	,	PUNCT
cet-15115	72	34	data	datum	NOUN
cet-15115	72	35	points	point	NOUN
cet-15115	72	36	are	be	AUX
cet-15115	72	37	distributed	distribute	VERB
cet-15115	72	38	between	between	ADP
cet-15115	72	39	the	the	DET
cet-15115	72	40	training	training	NOUN
cet-15115	72	41	set	set	NOUN
cet-15115	72	42	and	and	CCONJ
cet-15115	72	43	the	the	DET
cet-15115	72	44	validation	validation	NOUN
cet-15115	72	45	set	set	VERB
cet-15115	72	46	without	without	ADP
cet-15115	72	47	any	any	DET
cet-15115	72	48	consideration	consideration	NOUN
cet-15115	72	49	of	of	ADP
cet-15115	72	50	the	the	DET
cet-15115	72	51	fact	fact	NOUN
cet-15115	72	52	that	that	SCONJ
cet-15115	72	53	two	two	NUM
cet-15115	72	54	points	point	NOUN
cet-15115	72	55	concern	concern	NOUN
cet-15115	72	56	the	the	DET
cet-15115	72	57	same	same	ADJ
cet-15115	72	58	compounds	compound	NOUN
cet-15115	72	59	(	(	PUNCT
cet-15115	72	60	in	in	ADP
cet-15115	72	61	different	different	ADJ
cet-15115	72	62	ratios	ratio	NOUN
cet-15115	72	63	)	)	PUNCT
cet-15115	72	64	.	.	PUNCT
cet-15115	73	1	so	so	ADV
cet-15115	73	2	,	,	PUNCT
cet-15115	73	3	each	each	DET
cet-15115	73	4	mixture	mixture	NOUN
cet-15115	73	5	of	of	ADP
cet-15115	73	6	two	two	NUM
cet-15115	73	7	compounds	compound	NOUN
cet-15115	73	8	is	be	AUX
cet-15115	73	9	present	present	ADJ
cet-15115	73	10	simultaneously	simultaneously	ADV
cet-15115	73	11	in	in	ADP
cet-15115	73	12	both	both	CCONJ
cet-15115	73	13	the	the	DET
cet-15115	73	14	training	training	NOUN
cet-15115	73	15	and	and	CCONJ
cet-15115	73	16	validation	validation	NOUN
cet-15115	73	17	sets	set	NOUN
cet-15115	73	18	;	;	PUNCT
cet-15115	73	19	only	only	ADV
cet-15115	73	20	the	the	DET
cet-15115	73	21	ratio	ratio	NOUN
cet-15115	73	22	of	of	ADP
cet-15115	73	23	the	the	DET
cet-15115	73	24	compounds	compound	NOUN
cet-15115	73	25	in	in	ADP
cet-15115	73	26	the	the	DET
cet-15115	73	27	mixture	mixture	NOUN
cet-15115	73	28	is	be	AUX
cet-15115	73	29	different	different	ADJ
cet-15115	73	30	.	.	PUNCT
cet-15115	74	1	this	this	DET
cet-15115	74	2	method	method	NOUN
cet-15115	74	3	is	be	AUX
cet-15115	74	4	the	the	DET
cet-15115	74	5	simplest	simple	ADJ
cet-15115	74	6	to	to	PART
cet-15115	74	7	apply	apply	VERB
cet-15115	74	8	and	and	CCONJ
cet-15115	74	9	40	40	NUM
cet-15115	74	10	reflects	reflect	VERB
cet-15115	74	11	the	the	DET
cet-15115	74	12	capacity	capacity	NOUN
cet-15115	74	13	of	of	ADP
cet-15115	74	14	the	the	DET
cet-15115	74	15	model	model	NOUN
cet-15115	74	16	to	to	PART
cet-15115	74	17	predict	predict	VERB
cet-15115	74	18	the	the	DET
cet-15115	74	19	property	property	NOUN
cet-15115	74	20	for	for	ADP
cet-15115	74	21	mixtures	mixture	NOUN
cet-15115	74	22	already	already	ADV
cet-15115	74	23	present	present	ADJ
cet-15115	74	24	in	in	ADP
cet-15115	74	25	the	the	DET
cet-15115	74	26	dataset	dataset	NOUN
cet-15115	74	27	but	but	CCONJ
cet-15115	74	28	with	with	ADP
cet-15115	74	29	new	new	ADJ
cet-15115	74	30	concentration	concentration	NOUN
cet-15115	74	31	ratios	ratio	NOUN
cet-15115	74	32	.	.	PUNCT
cet-15115	75	1	this	this	DET
cet-15115	75	2	strategy	strategy	NOUN
cet-15115	75	3	is	be	AUX
cet-15115	75	4	used	use	VERB
cet-15115	75	5	in	in	ADP
cet-15115	75	6	the	the	DET
cet-15115	75	7	large	large	ADJ
cet-15115	75	8	majority	majority	NOUN
cet-15115	75	9	of	of	ADP
cet-15115	75	10	the	the	DET
cet-15115	75	11	published	publish	VERB
cet-15115	75	12	models	model	NOUN
cet-15115	75	13	.	.	PUNCT
cet-15115	76	1	•	•	NUM
cet-15115	76	2	mixture	mixture	NOUN
cet-15115	76	3	-	-	PUNCT
cet-15115	76	4	out	out	NOUN
cet-15115	76	5	:	:	PUNCT
cet-15115	76	6	all	all	DET
cet-15115	76	7	data	datum	NOUN
cet-15115	76	8	points	point	NOUN
cet-15115	76	9	corresponding	correspond	VERB
cet-15115	76	10	to	to	ADP
cet-15115	76	11	a	a	DET
cet-15115	76	12	mixture	mixture	NOUN
cet-15115	76	13	(	(	PUNCT
cet-15115	76	14	i.e.	i.e.	X
cet-15115	76	15	composed	compose	VERB
cet-15115	76	16	of	of	ADP
cet-15115	76	17	the	the	DET
cet-15115	76	18	same	same	ADJ
cet-15115	76	19	constituents	constituent	NOUN
cet-15115	76	20	but	but	CCONJ
cet-15115	76	21	in	in	ADP
cet-15115	76	22	different	different	ADJ
cet-15115	76	23	ratios	ratio	NOUN
cet-15115	76	24	)	)	PUNCT
cet-15115	76	25	are	be	AUX
cet-15115	76	26	placed	place	VERB
cet-15115	76	27	in	in	ADP
cet-15115	76	28	the	the	DET
cet-15115	76	29	same	same	ADJ
cet-15115	76	30	dataset	dataset	NOUN
cet-15115	76	31	(	(	PUNCT
cet-15115	76	32	training	training	NOUN
cet-15115	76	33	or	or	CCONJ
cet-15115	76	34	validation	validation	NOUN
cet-15115	76	35	)	)	PUNCT
cet-15115	76	36	.	.	PUNCT
cet-15115	77	1	so	so	ADV
cet-15115	77	2	,	,	PUNCT
cet-15115	77	3	each	each	DET
cet-15115	77	4	mixture	mixture	NOUN
cet-15115	77	5	is	be	AUX
cet-15115	77	6	present	present	ADJ
cet-15115	77	7	either	either	CCONJ
cet-15115	77	8	in	in	ADP
cet-15115	77	9	the	the	DET
cet-15115	77	10	training	training	NOUN
cet-15115	77	11	set	set	NOUN
cet-15115	77	12	or	or	CCONJ
cet-15115	77	13	in	in	ADP
cet-15115	77	14	the	the	DET
cet-15115	77	15	validation	validation	NOUN
cet-15115	77	16	set	set	NOUN
cet-15115	77	17	,	,	PUNCT
cet-15115	77	18	but	but	CCONJ
cet-15115	77	19	never	never	ADV
cet-15115	77	20	in	in	ADP
cet-15115	77	21	both	both	PRON
cet-15115	77	22	.	.	PUNCT
cet-15115	78	1	more	more	ADV
cet-15115	78	2	rarely	rarely	ADV
cet-15115	78	3	used	use	VERB
cet-15115	78	4	,	,	PUNCT
cet-15115	78	5	this	this	DET
cet-15115	78	6	method	method	NOUN
cet-15115	78	7	should	should	AUX
cet-15115	78	8	give	give	VERB
cet-15115	78	9	a	a	DET
cet-15115	78	10	higher	high	ADJ
cet-15115	78	11	prediction	prediction	NOUN
cet-15115	78	12	error	error	NOUN
cet-15115	78	13	values	value	NOUN
cet-15115	78	14	than	than	ADP
cet-15115	78	15	the	the	DET
cet-15115	78	16	points	point	NOUN
cet-15115	78	17	-	-	PUNCT
cet-15115	78	18	out	out	ADP
cet-15115	78	19	strategy	strategy	NOUN
cet-15115	78	20	,	,	PUNCT
cet-15115	78	21	but	but	CCONJ
cet-15115	78	22	it	it	PRON
cet-15115	78	23	allows	allow	VERB
cet-15115	78	24	an	an	DET
cet-15115	78	25	evaluation	evaluation	NOUN
cet-15115	78	26	of	of	ADP
cet-15115	78	27	the	the	DET
cet-15115	78	28	prediction	prediction	NOUN
cet-15115	78	29	capacity	capacity	NOUN
cet-15115	78	30	of	of	ADP
cet-15115	78	31	the	the	DET
cet-15115	78	32	model	model	NOUN
cet-15115	78	33	for	for	ADP
cet-15115	78	34	new	new	ADJ
cet-15115	78	35	mixtures	mixture	NOUN
cet-15115	78	36	.	.	PUNCT
cet-15115	79	1	•	•	NUM
cet-15115	79	2	compounds	compound	NOUN
cet-15115	79	3	-	-	PUNCT
cet-15115	79	4	out	out	NOUN
cet-15115	79	5	:	:	PUNCT
cet-15115	79	6	in	in	ADP
cet-15115	79	7	this	this	DET
cet-15115	79	8	last	last	ADJ
cet-15115	79	9	strategy	strategy	NOUN
cet-15115	79	10	,	,	PUNCT
cet-15115	79	11	pure	pure	ADJ
cet-15115	79	12	compounds	compound	NOUN
cet-15115	79	13	and	and	CCONJ
cet-15115	79	14	their	their	PRON
cet-15115	79	15	mixtures	mixture	NOUN
cet-15115	79	16	are	be	AUX
cet-15115	79	17	placed	place	VERB
cet-15115	79	18	in	in	ADP
cet-15115	79	19	the	the	DET
cet-15115	79	20	same	same	ADJ
cet-15115	79	21	dataset	dataset	NOUN
cet-15115	79	22	.	.	PUNCT
cet-15115	80	1	each	each	DET
cet-15115	80	2	mixture	mixture	NOUN
cet-15115	80	3	of	of	ADP
cet-15115	80	4	the	the	DET
cet-15115	80	5	validation	validation	NOUN
cet-15115	80	6	set	set	NOUN
cet-15115	80	7	contains	contain	VERB
cet-15115	80	8	at	at	ADV
cet-15115	80	9	least	least	ADV
cet-15115	80	10	one	one	NUM
cet-15115	80	11	compound	compound	NOUN
cet-15115	80	12	absent	absent	ADJ
cet-15115	80	13	from	from	ADP
cet-15115	80	14	the	the	DET
cet-15115	80	15	training	training	NOUN
cet-15115	80	16	set	set	NOUN
cet-15115	80	17	.	.	PUNCT
cet-15115	81	1	this	this	PRON
cet-15115	81	2	is	be	AUX
cet-15115	81	3	the	the	DET
cet-15115	81	4	most	most	ADV
cet-15115	81	5	rigorous	rigorous	ADJ
cet-15115	81	6	validation	validation	NOUN
cet-15115	81	7	method	method	NOUN
cet-15115	81	8	for	for	ADP
cet-15115	81	9	mixtures	mixture	NOUN
cet-15115	81	10	,	,	PUNCT
cet-15115	81	11	that	that	PRON
cet-15115	81	12	allow	allow	VERB
cet-15115	81	13	to	to	PART
cet-15115	81	14	assess	assess	VERB
cet-15115	81	15	the	the	DET
cet-15115	81	16	capacity	capacity	NOUN
cet-15115	81	17	of	of	ADP
cet-15115	81	18	the	the	DET
cet-15115	81	19	model	model	NOUN
cet-15115	81	20	to	to	PART
cet-15115	81	21	predict	predict	VERB
cet-15115	81	22	the	the	DET
cet-15115	81	23	property	property	NOUN
cet-15115	81	24	of	of	ADP
cet-15115	81	25	mixtures	mixture	NOUN
cet-15115	81	26	containing	contain	VERB
cet-15115	81	27	new	new	ADJ
cet-15115	81	28	chemical	chemical	NOUN
cet-15115	81	29	compounds	compound	NOUN
cet-15115	81	30	.	.	PUNCT
cet-15115	82	1	this	this	DET
cet-15115	82	2	strategy	strategy	NOUN
cet-15115	82	3	is	be	AUX
cet-15115	82	4	the	the	DET
cet-15115	82	5	more	more	ADV
cet-15115	82	6	difficult	difficult	ADJ
cet-15115	82	7	to	to	PART
cet-15115	82	8	be	be	AUX
cet-15115	82	9	implemented	implement	VERB
cet-15115	82	10	in	in	ADP
cet-15115	82	11	practice	practice	NOUN
cet-15115	82	12	.	.	PUNCT
cet-15115	83	1	so	so	ADV
cet-15115	83	2	,	,	PUNCT
cet-15115	83	3	it	it	PRON
cet-15115	83	4	was	be	AUX
cet-15115	83	5	only	only	ADV
cet-15115	83	6	rarely	rarely	ADV
cet-15115	83	7	used	use	VERB
cet-15115	83	8	in	in	ADP
cet-15115	83	9	existing	exist	VERB
cet-15115	83	10	literature	literature	NOUN
cet-15115	83	11	.	.	PUNCT
cet-15115	84	1	in	in	ADP
cet-15115	84	2	this	this	DET
cet-15115	84	3	study	study	NOUN
cet-15115	84	4	(	(	PUNCT
cet-15115	84	5	as	as	ADP
cet-15115	84	6	in	in	ADP
cet-15115	84	7	our	our	PRON
cet-15115	84	8	previous	previous	ADJ
cet-15115	84	9	models	model	NOUN
cet-15115	84	10	)	)	PUNCT
cet-15115	84	11	,	,	PUNCT
cet-15115	84	12	the	the	DET
cet-15115	84	13	compounds	compound	NOUN
cet-15115	84	14	-	-	PUNCT
cet-15115	84	15	out	out	ADP
cet-15115	84	16	scheme	scheme	NOUN
cet-15115	84	17	was	be	AUX
cet-15115	84	18	favored	favor	VERB
cet-15115	84	19	.	.	PUNCT
cet-15115	85	1	partition	partition	NOUN
cet-15115	85	2	was	be	AUX
cet-15115	85	3	even	even	ADV
cet-15115	85	4	done	do	VERB
cet-15115	85	5	,	,	PUNCT
cet-15115	85	6	here	here	ADV
cet-15115	85	7	,	,	PUNCT
cet-15115	85	8	by	by	ADP
cet-15115	85	9	considering	consider	VERB
cet-15115	85	10	a	a	DET
cet-15115	85	11	balanced	balanced	ADJ
cet-15115	85	12	representation	representation	NOUN
cet-15115	85	13	of	of	ADP
cet-15115	85	14	the	the	DET
cet-15115	85	15	chemical	chemical	NOUN
cet-15115	85	16	families	family	NOUN
cet-15115	85	17	in	in	ADP
cet-15115	85	18	each	each	DET
cet-15115	85	19	set	set	NOUN
cet-15115	85	20	.	.	PUNCT
cet-15115	86	1	4	4	X
cet-15115	86	2	.	.	X
cet-15115	86	3	results	result	VERB
cet-15115	86	4	the	the	DET
cet-15115	86	5	results	result	NOUN
cet-15115	86	6	obtained	obtain	VERB
cet-15115	86	7	using	use	VERB
cet-15115	86	8	the	the	DET
cet-15115	86	9	different	different	ADJ
cet-15115	86	10	algorithms	algorithm	NOUN
cet-15115	86	11	are	be	AUX
cet-15115	86	12	presented	present	VERB
cet-15115	86	13	in	in	ADP
cet-15115	86	14	table	table	NOUN
cet-15115	86	15	2	2	NUM
cet-15115	86	16	.	.	PUNCT
cet-15115	86	17	table	table	NOUN
cet-15115	86	18	2	2	NUM
cet-15115	86	19	:	:	PUNCT
cet-15115	86	20	performances	performance	NOUN
cet-15115	86	21	of	of	ADP
cet-15115	86	22	the	the	DET
cet-15115	86	23	developed	develop	VERB
cet-15115	86	24	models	model	NOUN
cet-15115	86	25	using	use	VERB
cet-15115	86	26	different	different	ADJ
cet-15115	86	27	algorithms	algorithm	NOUN
cet-15115	86	28	for	for	ADP
cet-15115	86	29	the	the	DET
cet-15115	86	30	flash	flash	NOUN
cet-15115	86	31	point	point	NOUN
cet-15115	86	32	of	of	ADP
cet-15115	86	33	mixtures	mixture	NOUN
cet-15115	86	34	svr	svr	PROPN
cet-15115	86	35	rf	rf	PRON
cet-15115	86	36	xgboost	xgboost	ADV
cet-15115	87	1	ann	ann	PROPN
cet-15115	88	1	r²train	r²train	PROPN
cet-15115	88	2	0.90	0.90	NUM
cet-15115	88	3	0.99	0.99	NUM
cet-15115	88	4	0.98	0.98	NUM
cet-15115	88	5	0.99	0.99	NUM
cet-15115	88	6	r²valid	r²valid	ADJ
cet-15115	88	7	0.88	0.88	NUM
cet-15115	88	8	0.91	0.91	NUM
cet-15115	88	9	0.90	0.90	NUM
cet-15115	88	10	0.87	0.87	NUM
cet-15115	88	11	the	the	DET
cet-15115	88	12	performances	performance	NOUN
cet-15115	88	13	of	of	ADP
cet-15115	88	14	the	the	DET
cet-15115	88	15	models	model	NOUN
cet-15115	88	16	developed	develop	VERB
cet-15115	88	17	using	use	VERB
cet-15115	88	18	different	different	ADJ
cet-15115	88	19	machine	machine	NOUN
cet-15115	88	20	learning	learning	NOUN
cet-15115	88	21	methods	method	NOUN
cet-15115	88	22	are	be	AUX
cet-15115	88	23	finally	finally	ADV
cet-15115	88	24	almost	almost	ADV
cet-15115	88	25	the	the	DET
cet-15115	88	26	same	same	ADJ
cet-15115	88	27	,	,	PUNCT
cet-15115	88	28	with	with	ADP
cet-15115	88	29	a	a	DET
cet-15115	88	30	significant	significant	ADJ
cet-15115	88	31	decrease	decrease	NOUN
cet-15115	88	32	between	between	ADP
cet-15115	88	33	the	the	DET
cet-15115	88	34	training	training	NOUN
cet-15115	88	35	and	and	CCONJ
cet-15115	88	36	the	the	DET
cet-15115	88	37	validation	validation	NOUN
cet-15115	88	38	.	.	PUNCT
cet-15115	89	1	this	this	PRON
cet-15115	89	2	could	could	AUX
cet-15115	89	3	be	be	AUX
cet-15115	89	4	due	due	ADJ
cet-15115	89	5	to	to	ADP
cet-15115	89	6	the	the	DET
cet-15115	89	7	intrinsic	intrinsic	ADJ
cet-15115	89	8	complexity	complexity	NOUN
cet-15115	89	9	of	of	ADP
cet-15115	89	10	these	these	DET
cet-15115	89	11	algorithms	algorithm	NOUN
cet-15115	89	12	very	very	ADV
cet-15115	89	13	powerful	powerful	ADJ
cet-15115	89	14	for	for	ADP
cet-15115	89	15	big	big	ADJ
cet-15115	89	16	data	datum	NOUN
cet-15115	89	17	problems	problem	NOUN
cet-15115	89	18	,	,	PUNCT
cet-15115	89	19	but	but	CCONJ
cet-15115	89	20	that	that	PRON
cet-15115	89	21	might	might	AUX
cet-15115	89	22	be	be	AUX
cet-15115	89	23	subject	subject	ADJ
cet-15115	89	24	to	to	ADP
cet-15115	89	25	overparameterization	overparameterization	NOUN
cet-15115	89	26	for	for	ADP
cet-15115	89	27	small	small	ADJ
cet-15115	89	28	datasets.the	datasets.the	DET
cet-15115	89	29	main	main	ADJ
cet-15115	89	30	limitation	limitation	NOUN
cet-15115	89	31	of	of	ADP
cet-15115	89	32	these	these	DET
cet-15115	89	33	models	model	NOUN
cet-15115	89	34	remains	remain	VERB
cet-15115	89	35	the	the	DET
cet-15115	89	36	size	size	NOUN
cet-15115	89	37	and	and	CCONJ
cet-15115	89	38	diversity	diversity	NOUN
cet-15115	89	39	of	of	ADP
cet-15115	89	40	the	the	DET
cet-15115	89	41	data	data	NOUN
cet-15115	89	42	sets	set	VERB
cet-15115	89	43	available	available	ADJ
cet-15115	89	44	for	for	ADP
cet-15115	89	45	the	the	DET
cet-15115	89	46	training	training	NOUN
cet-15115	89	47	and	and	CCONJ
cet-15115	89	48	validation	validation	NOUN
cet-15115	89	49	of	of	ADP
cet-15115	89	50	the	the	DET
cet-15115	89	51	models	model	NOUN
cet-15115	89	52	.	.	PUNCT
cet-15115	90	1	in	in	ADP
cet-15115	90	2	particular	particular	ADJ
cet-15115	90	3	,	,	PUNCT
cet-15115	90	4	the	the	DET
cet-15115	90	5	data	datum	NOUN
cet-15115	90	6	associated	associate	VERB
cet-15115	90	7	to	to	ADP
cet-15115	90	8	highly	highly	ADV
cet-15115	90	9	non	non	ADJ
cet-15115	90	10	-	-	ADJ
cet-15115	90	11	ideal	ideal	ADJ
cet-15115	90	12	profiles	profile	NOUN
cet-15115	90	13	represent	represent	VERB
cet-15115	90	14	a	a	DET
cet-15115	90	15	real	real	ADJ
cet-15115	90	16	training	training	NOUN
cet-15115	90	17	challenge	challenge	NOUN
cet-15115	90	18	for	for	ADP
cet-15115	90	19	the	the	DET
cet-15115	90	20	models	model	NOUN
cet-15115	90	21	.	.	PUNCT
cet-15115	91	1	for	for	ADP
cet-15115	91	2	instance	instance	NOUN
cet-15115	91	3	,	,	PUNCT
cet-15115	91	4	when	when	SCONJ
cet-15115	91	5	eliminating	eliminate	VERB
cet-15115	91	6	all	all	DET
cet-15115	91	7	mixtures	mixture	NOUN
cet-15115	91	8	presenting	present	VERB
cet-15115	91	9	a	a	DET
cet-15115	91	10	minimum	minimum	ADJ
cet-15115	91	11	flash	flash	NOUN
cet-15115	91	12	point	point	NOUN
cet-15115	91	13	,	,	PUNCT
cet-15115	91	14	better	well	ADJ
cet-15115	91	15	models	model	NOUN
cet-15115	91	16	were	be	AUX
cet-15115	91	17	obtained	obtain	VERB
cet-15115	91	18	with	with	ADP
cet-15115	91	19	the	the	DET
cet-15115	91	20	ann	ann	PROPN
cet-15115	91	21	algorithm	algorithm	NOUN
cet-15115	91	22	(	(	PUNCT
cet-15115	91	23	r²train	r²train	PROPN
cet-15115	91	24	=	=	SYM
cet-15115	91	25	0.98	0.98	NUM
cet-15115	91	26	and	and	CCONJ
cet-15115	91	27	r²valid	r²valid	NUM
cet-15115	91	28	=	=	SYM
cet-15115	91	29	0.94	0.94	NUM
cet-15115	91	30	)	)	PUNCT
cet-15115	91	31	,	,	PUNCT
cet-15115	91	32	as	as	SCONJ
cet-15115	91	33	illustrated	illustrate	VERB
cet-15115	91	34	in	in	ADP
cet-15115	91	35	figure	figure	NOUN
cet-15115	91	36	4	4	NUM
cet-15115	91	37	.	.	PUNCT
cet-15115	91	38	figure	figure	VERB
cet-15115	91	39	4	4	NUM
cet-15115	91	40	:	:	PUNCT
cet-15115	91	41	performance	performance	NOUN
cet-15115	91	42	of	of	ADP
cet-15115	91	43	the	the	DET
cet-15115	91	44	ann	ann	PROPN
cet-15115	91	45	model	model	NOUN
cet-15115	91	46	developed	develop	VERB
cet-15115	91	47	after	after	ADP
cet-15115	91	48	exclusion	exclusion	NOUN
cet-15115	91	49	of	of	ADP
cet-15115	91	50	the	the	DET
cet-15115	91	51	minimum	minimum	NOUN
cet-15115	91	52	flash	flash	NOUN
cet-15115	91	53	point	point	NOUN
cet-15115	91	54	mixtures	mixture	VERB
cet-15115	91	55	the	the	DET
cet-15115	91	56	detailed	detailed	ADJ
cet-15115	91	57	performance	performance	NOUN
cet-15115	91	58	metrics	metric	NOUN
cet-15115	91	59	for	for	ADP
cet-15115	91	60	this	this	DET
cet-15115	91	61	ann	ann	PROPN
cet-15115	91	62	models	model	NOUN
cet-15115	91	63	are	be	AUX
cet-15115	91	64	provided	provide	VERB
cet-15115	91	65	in	in	ADP
cet-15115	91	66	table	table	NOUN
cet-15115	91	67	3	3	NUM
cet-15115	91	68	and	and	CCONJ
cet-15115	91	69	compared	compare	VERB
cet-15115	91	70	to	to	ADP
cet-15115	91	71	the	the	DET
cet-15115	91	72	ones	one	NOUN
cet-15115	91	73	of	of	ADP
cet-15115	91	74	our	our	PRON
cet-15115	91	75	previous	previous	ADJ
cet-15115	91	76	mlr	mlr	NOUN
cet-15115	91	77	model	model	NOUN
cet-15115	91	78	.	.	PUNCT
cet-15115	92	1	if	if	SCONJ
cet-15115	92	2	the	the	DET
cet-15115	92	3	training	training	NOUN
cet-15115	92	4	statistics	statistic	NOUN
cet-15115	92	5	are	be	AUX
cet-15115	92	6	better	well	ADJ
cet-15115	92	7	for	for	ADP
cet-15115	92	8	the	the	DET
cet-15115	92	9	ann	ann	PROPN
cet-15115	92	10	model	model	NOUN
cet-15115	92	11	,	,	PUNCT
cet-15115	92	12	the	the	DET
cet-15115	92	13	predictive	predictive	ADJ
cet-15115	92	14	capabilities	capability	NOUN
cet-15115	92	15	are	be	AUX
cet-15115	92	16	the	the	DET
cet-15115	92	17	same	same	ADJ
cet-15115	92	18	for	for	ADP
cet-15115	92	19	the	the	DET
cet-15115	92	20	two	two	NUM
cet-15115	92	21	models	model	NOUN
cet-15115	92	22	in	in	ADP
cet-15115	92	23	the	the	DET
cet-15115	92	24	validation	validation	NOUN
cet-15115	92	25	set	set	NOUN
cet-15115	92	26	(	(	PUNCT
cet-15115	92	27	in	in	ADP
cet-15115	92	28	terms	term	NOUN
cet-15115	92	29	of	of	ADP
cet-15115	92	30	mae	mae	PROPN
cet-15115	92	31	)	)	PUNCT
cet-15115	92	32	,	,	PUNCT
cet-15115	92	33	despite	despite	SCONJ
cet-15115	92	34	the	the	DET
cet-15115	92	35	fact	fact	NOUN
cet-15115	92	36	that	that	SCONJ
cet-15115	92	37	the	the	DET
cet-15115	92	38	more	more	ADV
cet-15115	92	39	complex	complex	ADJ
cet-15115	92	40	mixtures	mixture	NOUN
cet-15115	92	41	were	be	AUX
cet-15115	92	42	excluded	exclude	VERB
cet-15115	92	43	from	from	ADP
cet-15115	92	44	the	the	DET
cet-15115	92	45	development	development	NOUN
cet-15115	92	46	of	of	ADP
cet-15115	92	47	the	the	DET
cet-15115	92	48	ann	ann	PROPN
cet-15115	92	49	model	model	NOUN
cet-15115	92	50	.	.	PUNCT
cet-15115	93	1	moreover	moreover	ADV
cet-15115	93	2	,	,	PUNCT
cet-15115	93	3	with	with	ADP
cet-15115	93	4	a	a	DET
cet-15115	93	5	smaller	small	ADJ
cet-15115	93	6	difference	difference	NOUN
cet-15115	93	7	in	in	ADP
cet-15115	93	8	the	the	DET
cet-15115	93	9	mae	mae	PROPN
cet-15115	93	10	between	between	ADP
cet-15115	93	11	training	training	NOUN
cet-15115	93	12	and	and	CCONJ
cet-15115	93	13	validation	validation	NOUN
cet-15115	93	14	observed	observe	VERB
cet-15115	93	15	for	for	ADP
cet-15115	93	16	the	the	DET
cet-15115	93	17	mlr	mlr	NOUN
cet-15115	93	18	models	model	NOUN
cet-15115	93	19	,	,	PUNCT
cet-15115	93	20	a	a	DET
cet-15115	93	21	lower	low	ADJ
cet-15115	93	22	risk	risk	NOUN
cet-15115	93	23	of	of	ADP
cet-15115	93	24	overparameterization	overparameterization	NOUN
cet-15115	93	25	is	be	AUX
cet-15115	93	26	expected	expect	VERB
cet-15115	93	27	.	.	PUNCT
cet-15115	94	1	so	so	ADV
cet-15115	94	2	,	,	PUNCT
cet-15115	94	3	the	the	DET
cet-15115	94	4	simpler	simple	ADJ
cet-15115	94	5	mlr	mlr	NOUN
cet-15115	94	6	model	model	NOUN
cet-15115	94	7	remains	remain	VERB
cet-15115	94	8	finally	finally	ADV
cet-15115	94	9	more	more	ADV
cet-15115	94	10	favorable	favorable	ADJ
cet-15115	94	11	on	on	ADP
cet-15115	94	12	this	this	DET
cet-15115	94	13	case	case	NOUN
cet-15115	94	14	study	study	NOUN
cet-15115	94	15	.	.	PUNCT
cet-15115	95	1	41	41	NUM
cet-15115	95	2	table	table	NOUN
cet-15115	95	3	3	3	NUM
cet-15115	95	4	:	:	PUNCT
cet-15115	95	5	performances	performance	NOUN
cet-15115	95	6	of	of	ADP
cet-15115	95	7	the	the	DET
cet-15115	95	8	best	good	ADJ
cet-15115	95	9	ann	ann	PROPN
cet-15115	95	10	model	model	NOUN
cet-15115	95	11	compared	compare	VERB
cet-15115	95	12	to	to	ADP
cet-15115	95	13	previous	previous	ADJ
cet-15115	95	14	mlr	mlr	NOUN
cet-15115	95	15	model	model	NOUN
cet-15115	95	16	(	(	PUNCT
cet-15115	95	17	fayet	fayet	PROPN
cet-15115	95	18	and	and	CCONJ
cet-15115	95	19	rotureau	rotureau	NOUN
cet-15115	95	20	,	,	PUNCT
cet-15115	95	21	2019	2019	NUM
cet-15115	95	22	)	)	PUNCT
cet-15115	95	23	ann	ann	PROPN
cet-15115	95	24	(	(	PUNCT
cet-15115	95	25	no	no	DET
cet-15115	95	26	minfp	minfp	NOUN
cet-15115	95	27	)	)	PUNCT
cet-15115	95	28	mlr	mlr	NOUN
cet-15115	95	29	(	(	PUNCT
cet-15115	95	30	all	all	DET
cet-15115	95	31	data	datum	NOUN
cet-15115	95	32	)	)	PUNCT
cet-15115	95	33	maetrain	maetrain	NOUN
cet-15115	95	34	(	(	PUNCT
cet-15115	95	35	°	°	ADP
cet-15115	95	36	c	c	NOUN
cet-15115	95	37	)	)	PUNCT
cet-15115	95	38	3.0	3.0	NUM
cet-15115	95	39	7.6	7.6	NUM
cet-15115	95	40	r²train	r²train	PROPN
cet-15115	95	41	0.98	0.98	NUM
cet-15115	95	42	0.82	0.82	NUM
cet-15115	95	43	maevalid	maevalid	NOUN
cet-15115	95	44	(	(	PUNCT
cet-15115	95	45	°	°	ADP
cet-15115	95	46	c	c	NOUN
cet-15115	95	47	)	)	PUNCT
cet-15115	95	48	7.6	7.6	NUM
cet-15115	95	49	7.3	7.3	NUM
cet-15115	95	50	r²valid	r²valid	ADV
cet-15115	95	51	0.94	0.94	NUM
cet-15115	95	52	0.89	0.89	NUM
cet-15115	95	53	5	5	NUM
cet-15115	95	54	.	.	PUNCT
cet-15115	95	55	conclusions	conclusion	NOUN
cet-15115	95	56	if	if	SCONJ
cet-15115	95	57	the	the	DET
cet-15115	95	58	qspr	qspr	NOUN
cet-15115	95	59	approach	approach	NOUN
cet-15115	95	60	was	be	AUX
cet-15115	95	61	initially	initially	ADV
cet-15115	95	62	designed	design	VERB
cet-15115	95	63	for	for	ADP
cet-15115	95	64	pure	pure	ADJ
cet-15115	95	65	compounds	compound	NOUN
cet-15115	95	66	,	,	PUNCT
cet-15115	95	67	qspr	qspr	NOUN
cet-15115	95	68	models	model	NOUN
cet-15115	95	69	for	for	ADP
cet-15115	95	70	the	the	DET
cet-15115	95	71	prediction	prediction	NOUN
cet-15115	95	72	of	of	ADP
cet-15115	95	73	physical	physical	ADJ
cet-15115	95	74	hazards	hazard	NOUN
cet-15115	95	75	of	of	ADP
cet-15115	95	76	mixtures	mixture	NOUN
cet-15115	95	77	recently	recently	ADV
cet-15115	95	78	appeared	appear	VERB
cet-15115	95	79	.	.	PUNCT
cet-15115	96	1	these	these	DET
cet-15115	96	2	models	model	NOUN
cet-15115	96	3	are	be	AUX
cet-15115	96	4	mainly	mainly	ADV
cet-15115	96	5	developed	develop	VERB
cet-15115	96	6	based	base	VERB
cet-15115	96	7	on	on	ADP
cet-15115	96	8	multilinear	multilinear	NOUN
cet-15115	96	9	regressions	regression	NOUN
cet-15115	96	10	.	.	PUNCT
cet-15115	97	1	this	this	DET
cet-15115	97	2	study	study	NOUN
cet-15115	97	3	aimed	aim	VERB
cet-15115	97	4	at	at	ADP
cet-15115	97	5	investigating	investigate	VERB
cet-15115	97	6	the	the	DET
cet-15115	97	7	potential	potential	NOUN
cet-15115	97	8	of	of	ADP
cet-15115	97	9	more	more	ADJ
cet-15115	97	10	complex	complex	ADJ
cet-15115	97	11	machine	machine	NOUN
cet-15115	97	12	learning	learn	VERB
cet-15115	97	13	approaches	approach	NOUN
cet-15115	97	14	.	.	PUNCT
cet-15115	98	1	despite	despite	SCONJ
cet-15115	98	2	the	the	DET
cet-15115	98	3	complexity	complexity	NOUN
cet-15115	98	4	of	of	ADP
cet-15115	98	5	the	the	DET
cet-15115	98	6	phenomena	phenomenon	NOUN
cet-15115	98	7	associated	associate	VERB
cet-15115	98	8	with	with	ADP
cet-15115	98	9	flammability	flammability	NOUN
cet-15115	98	10	properties	property	NOUN
cet-15115	98	11	,	,	PUNCT
cet-15115	98	12	advanced	advanced	ADJ
cet-15115	98	13	machine	machine	NOUN
cet-15115	98	14	learning	learning	NOUN
cet-15115	98	15	tools	tool	NOUN
cet-15115	98	16	did	do	AUX
cet-15115	98	17	n't	not	PART
cet-15115	98	18	highlight	highlight	VERB
cet-15115	98	19	better	well	ADJ
cet-15115	98	20	performances	performance	NOUN
cet-15115	98	21	than	than	ADP
cet-15115	98	22	mlr	mlr	NOUN
cet-15115	98	23	models	model	NOUN
cet-15115	98	24	(	(	PUNCT
cet-15115	98	25	as	as	SCONJ
cet-15115	98	26	shown	show	VERB
cet-15115	98	27	in	in	ADP
cet-15115	98	28	table	table	NOUN
cet-15115	98	29	3	3	NUM
cet-15115	98	30	)	)	PUNCT
cet-15115	98	31	.	.	PUNCT
cet-15115	99	1	indeed	indeed	ADV
cet-15115	99	2	,	,	PUNCT
cet-15115	99	3	the	the	DET
cet-15115	99	4	amount	amount	NOUN
cet-15115	99	5	of	of	ADP
cet-15115	99	6	available	available	ADJ
cet-15115	99	7	data	datum	NOUN
cet-15115	99	8	is	be	AUX
cet-15115	99	9	relatively	relatively	ADV
cet-15115	99	10	limited	limited	ADJ
cet-15115	99	11	and	and	CCONJ
cet-15115	99	12	associated	associate	VERB
cet-15115	99	13	with	with	ADP
cet-15115	99	14	a	a	DET
cet-15115	99	15	small	small	ADJ
cet-15115	99	16	diversity	diversity	NOUN
cet-15115	99	17	of	of	ADP
cet-15115	99	18	mixtures	mixture	NOUN
cet-15115	99	19	since	since	SCONJ
cet-15115	99	20	only	only	ADV
cet-15115	99	21	a	a	DET
cet-15115	99	22	few	few	ADJ
cet-15115	99	23	pure	pure	ADJ
cet-15115	99	24	compounds	compound	NOUN
cet-15115	99	25	are	be	AUX
cet-15115	99	26	represented	represent	VERB
cet-15115	99	27	among	among	ADP
cet-15115	99	28	the	the	DET
cet-15115	99	29	available	available	ADJ
cet-15115	99	30	mixture	mixture	NOUN
cet-15115	99	31	data	datum	NOUN
cet-15115	99	32	.	.	PUNCT
cet-15115	100	1	in	in	ADP
cet-15115	100	2	this	this	DET
cet-15115	100	3	context	context	NOUN
cet-15115	100	4	,	,	PUNCT
cet-15115	100	5	advanced	advanced	ADJ
cet-15115	100	6	machine	machine	NOUN
cet-15115	100	7	learning	learning	NOUN
cet-15115	100	8	methods	method	NOUN
cet-15115	100	9	,	,	PUNCT
cet-15115	100	10	particularly	particularly	ADV
cet-15115	100	11	powerful	powerful	ADJ
cet-15115	100	12	in	in	ADP
cet-15115	100	13	the	the	DET
cet-15115	100	14	case	case	NOUN
cet-15115	100	15	of	of	ADP
cet-15115	100	16	big	big	ADJ
cet-15115	100	17	data	datum	NOUN
cet-15115	100	18	problems	problem	NOUN
cet-15115	100	19	,	,	PUNCT
cet-15115	100	20	revealed	reveal	VERB
cet-15115	100	21	more	more	ADV
cet-15115	100	22	likely	likely	ADJ
cet-15115	100	23	subject	subject	ADJ
cet-15115	100	24	to	to	ADP
cet-15115	100	25	overparameterization	overparameterization	NOUN
cet-15115	100	26	issues	issue	NOUN
cet-15115	100	27	than	than	ADP
cet-15115	100	28	mlr	mlr	NOUN
cet-15115	100	29	regression	regression	NOUN
cet-15115	100	30	due	due	ADP
cet-15115	100	31	to	to	ADP
cet-15115	100	32	their	their	PRON
cet-15115	100	33	native	native	ADJ
cet-15115	100	34	complexity	complexity	NOUN
cet-15115	100	35	.	.	PUNCT
cet-15115	101	1	nevertheless	nevertheless	ADV
cet-15115	101	2	,	,	PUNCT
cet-15115	101	3	they	they	PRON
cet-15115	101	4	could	could	AUX
cet-15115	101	5	reveal	reveal	VERB
cet-15115	101	6	their	their	PRON
cet-15115	101	7	full	full	ADJ
cet-15115	101	8	potential	potential	NOUN
cet-15115	101	9	when	when	SCONJ
cet-15115	101	10	extended	extended	ADJ
cet-15115	101	11	dataset	dataset	NOUN
cet-15115	101	12	would	would	AUX
cet-15115	101	13	become	become	VERB
cet-15115	101	14	available	available	ADJ
cet-15115	101	15	.	.	PUNCT
cet-15115	102	1	so	so	ADV
cet-15115	102	2	,	,	PUNCT
cet-15115	102	3	efforts	effort	NOUN
cet-15115	102	4	to	to	PART
cet-15115	102	5	expand	expand	VERB
cet-15115	102	6	the	the	DET
cet-15115	102	7	available	available	ADJ
cet-15115	102	8	datasets	dataset	NOUN
cet-15115	102	9	should	should	AUX
cet-15115	102	10	be	be	AUX
cet-15115	102	11	a	a	DET
cet-15115	102	12	main	main	ADJ
cet-15115	102	13	axis	axis	NOUN
cet-15115	102	14	of	of	ADP
cet-15115	102	15	progress	progress	NOUN
cet-15115	102	16	in	in	ADP
cet-15115	102	17	the	the	DET
cet-15115	102	18	field	field	NOUN
cet-15115	102	19	.	.	PUNCT
cet-15115	103	1	at	at	ADP
cet-15115	103	2	the	the	DET
cet-15115	103	3	time	time	NOUN
cet-15115	103	4	being	be	AUX
cet-15115	103	5	,	,	PUNCT
cet-15115	103	6	mixing	mix	VERB
cet-15115	103	7	rules	rule	NOUN
cet-15115	103	8	based	base	VERB
cet-15115	103	9	on	on	ADP
cet-15115	103	10	phenomenological	phenomenological	ADJ
cet-15115	103	11	thermodynamic	thermodynamic	ADJ
cet-15115	103	12	principles	principle	NOUN
cet-15115	103	13	might	might	AUX
cet-15115	103	14	still	still	ADV
cet-15115	103	15	be	be	AUX
cet-15115	103	16	preferred	prefer	VERB
cet-15115	103	17	,	,	PUNCT
cet-15115	103	18	of	of	ADP
cet-15115	103	19	course	course	NOUN
cet-15115	103	20	when	when	SCONJ
cet-15115	103	21	available	available	ADJ
cet-15115	103	22	and	and	CCONJ
cet-15115	103	23	applicable	applicable	ADJ
cet-15115	103	24	,	,	PUNCT
cet-15115	103	25	like	like	ADP
cet-15115	103	26	in	in	ADP
cet-15115	103	27	the	the	DET
cet-15115	103	28	case	case	NOUN
cet-15115	103	29	of	of	ADP
cet-15115	103	30	flash	flash	NOUN
cet-15115	103	31	points	point	NOUN
cet-15115	103	32	.	.	PUNCT
cet-15115	104	1	qspr	qspr	NOUN
cet-15115	104	2	models	model	NOUN
cet-15115	104	3	could	could	AUX
cet-15115	104	4	help	help	VERB
cet-15115	104	5	to	to	PART
cet-15115	104	6	fulfil	fulfil	VERB
cet-15115	104	7	their	their	PRON
cet-15115	104	8	limitations	limitation	NOUN
cet-15115	104	9	,	,	PUNCT
cet-15115	104	10	notably	notably	ADV
cet-15115	104	11	in	in	ADP
cet-15115	104	12	two	two	NUM
cet-15115	104	13	situations	situation	NOUN
cet-15115	104	14	.	.	PUNCT
cet-15115	105	1	first	first	ADV
cet-15115	105	2	,	,	PUNCT
cet-15115	105	3	qspr	qspr	NOUN
cet-15115	105	4	models	model	NOUN
cet-15115	105	5	for	for	ADP
cet-15115	105	6	pure	pure	ADJ
cet-15115	105	7	compounds	compound	NOUN
cet-15115	105	8	can	can	AUX
cet-15115	105	9	be	be	AUX
cet-15115	105	10	used	use	VERB
cet-15115	105	11	to	to	PART
cet-15115	105	12	access	access	VERB
cet-15115	105	13	the	the	DET
cet-15115	105	14	data	datum	NOUN
cet-15115	105	15	on	on	ADP
cet-15115	105	16	pure	pure	ADJ
cet-15115	105	17	compounds	compound	NOUN
cet-15115	105	18	required	require	VERB
cet-15115	105	19	in	in	ADP
cet-15115	105	20	the	the	DET
cet-15115	105	21	mixing	mixing	NOUN
cet-15115	105	22	rules	rule	NOUN
cet-15115	105	23	.	.	PUNCT
cet-15115	106	1	secondly	secondly	ADV
cet-15115	106	2	,	,	PUNCT
cet-15115	106	3	qspr	qspr	NOUN
cet-15115	106	4	models	model	NOUN
cet-15115	106	5	for	for	ADP
cet-15115	106	6	mixtures	mixture	NOUN
cet-15115	106	7	could	could	AUX
cet-15115	106	8	be	be	AUX
cet-15115	106	9	developed	develop	VERB
cet-15115	106	10	and	and	CCONJ
cet-15115	106	11	used	use	VERB
cet-15115	106	12	when	when	SCONJ
cet-15115	106	13	no	no	DET
cet-15115	106	14	mixing	mixing	NOUN
cet-15115	106	15	rule	rule	NOUN
cet-15115	106	16	is	be	AUX
cet-15115	106	17	available	available	ADJ
cet-15115	106	18	,	,	PUNCT
cet-15115	106	19	even	even	ADV
cet-15115	106	20	if	if	SCONJ
cet-15115	106	21	their	their	PRON
cet-15115	106	22	use	use	NOUN
cet-15115	106	23	can	can	AUX
cet-15115	106	24	be	be	AUX
cet-15115	106	25	recommended	recommend	VERB
cet-15115	106	26	rather	rather	ADV
cet-15115	106	27	for	for	ADP
cet-15115	106	28	screening	screen	VERB
cet-15115	106	29	purposes	purpose	NOUN
cet-15115	106	30	and	and	CCONJ
cet-15115	106	31	for	for	ADP
cet-15115	106	32	first	first	ADJ
cet-15115	106	33	estimations	estimation	NOUN
cet-15115	106	34	before	before	ADP
cet-15115	106	35	conducting	conduct	VERB
cet-15115	106	36	experimental	experimental	ADJ
cet-15115	106	37	tests	test	NOUN
cet-15115	106	38	.	.	PUNCT
cet-15115	107	1	references	reference	NOUN
cet-15115	107	2	aal	aal	PROPN
cet-15115	107	3	e	e	PROPN
cet-15115	107	4	ali	ali	PROPN
cet-15115	107	5	r.s	r.s	PROPN
cet-15115	107	6	.	.	PROPN
cet-15115	107	7	,	,	PUNCT
cet-15115	107	8	meng	meng	PROPN
cet-15115	107	9	j.	j.	PROPN
cet-15115	107	10	,	,	PUNCT
cet-15115	107	11	khan	khan	PROPN
cet-15115	107	12	m.e.i	m.e.i	PROPN
cet-15115	107	13	.	.	PUNCT
cet-15115	107	14	,	,	PUNCT
cet-15115	107	15	jiang	jiang	PROPN
cet-15115	107	16	x.	x.	PROPN
cet-15115	107	17	,	,	PUNCT
cet-15115	107	18	2024	2024	NUM
cet-15115	107	19	,	,	PUNCT
cet-15115	107	20	machine	machine	NOUN
cet-15115	107	21	learning	learn	VERB
cet-15115	107	22	advancements	advancement	NOUN
cet-15115	107	23	in	in	ADP
cet-15115	107	24	organic	organic	ADJ
cet-15115	107	25	synthesis	synthesis	NOUN
cet-15115	107	26	:	:	PUNCT
cet-15115	107	27	a	a	DET
cet-15115	107	28	focused	focused	ADJ
cet-15115	107	29	exploration	exploration	NOUN
cet-15115	107	30	of	of	ADP
cet-15115	107	31	artificial	artificial	ADJ
cet-15115	107	32	intelligence	intelligence	NOUN
cet-15115	107	33	applications	application	NOUN
cet-15115	107	34	in	in	ADP
cet-15115	107	35	chemistry	chemistry	NOUN
cet-15115	107	36	,	,	PUNCT
cet-15115	107	37	artificial	artificial	ADJ
cet-15115	107	38	intelligence	intelligence	NOUN
cet-15115	107	39	chemistry	chemistry	NOUN
cet-15115	107	40	,	,	PUNCT
cet-15115	107	41	2	2	NUM
cet-15115	107	42	,	,	PUNCT
cet-15115	107	43	100049	100049	NUM
cet-15115	107	44	.	.	PUNCT
cet-15115	108	1	fayet	fayet	PROPN
cet-15115	108	2	g.	g.	PROPN
cet-15115	108	3	,	,	PUNCT
cet-15115	108	4	joubert	joubert	PROPN
cet-15115	108	5	l.	l.	PROPN
cet-15115	108	6	,	,	PUNCT
cet-15115	108	7	rotureau	rotureau	PROPN
cet-15115	108	8	p.	p.	PROPN
cet-15115	108	9	,	,	PUNCT
cet-15115	108	10	adamo	adamo	PROPN
cet-15115	108	11	c.	c.	PROPN
cet-15115	108	12	,	,	PUNCT
cet-15115	108	13	2009	2009	NUM
cet-15115	108	14	,	,	PUNCT
cet-15115	108	15	on	on	ADP
cet-15115	108	16	the	the	DET
cet-15115	108	17	use	use	NOUN
cet-15115	108	18	of	of	ADP
cet-15115	108	19	descriptors	descriptor	NOUN
cet-15115	108	20	arising	arise	VERB
cet-15115	108	21	from	from	ADP
cet-15115	108	22	the	the	DET
cet-15115	108	23	conceptual	conceptual	ADJ
cet-15115	108	24	density	density	NOUN
cet-15115	108	25	functional	functional	ADJ
cet-15115	108	26	theory	theory	NOUN
cet-15115	108	27	for	for	ADP
cet-15115	108	28	the	the	DET
cet-15115	108	29	prediction	prediction	NOUN
cet-15115	108	30	of	of	ADP
cet-15115	108	31	chemicals	chemical	NOUN
cet-15115	108	32	explosibility	explosibility	NOUN
cet-15115	108	33	,	,	PUNCT
cet-15115	108	34	chemical	chemical	PROPN
cet-15115	108	35	physics	physics	NOUN
cet-15115	108	36	letter	letter	NOUN
cet-15115	108	37	,	,	PUNCT
cet-15115	108	38	467	467	NUM
cet-15115	108	39	,	,	PUNCT
cet-15115	108	40	407	407	NUM
cet-15115	108	41	-	-	SYM
cet-15115	108	42	411	411	NUM
cet-15115	108	43	.	.	PUNCT
cet-15115	109	1	fayet	fayet	PROPN
cet-15115	109	2	g.	g.	PROPN
cet-15115	109	3	,	,	PUNCT
cet-15115	109	4	rotureau	rotureau	PROPN
cet-15115	109	5	p.	p.	PROPN
cet-15115	109	6	,	,	PUNCT
cet-15115	109	7	2019	2019	NUM
cet-15115	109	8	,	,	PUNCT
cet-15115	109	9	new	new	ADJ
cet-15115	109	10	qspr	qspr	NOUN
cet-15115	109	11	models	model	NOUN
cet-15115	109	12	to	to	PART
cet-15115	109	13	predict	predict	VERB
cet-15115	109	14	the	the	DET
cet-15115	109	15	flammability	flammability	NOUN
cet-15115	109	16	of	of	ADP
cet-15115	109	17	binary	binary	ADJ
cet-15115	109	18	liquid	liquid	ADJ
cet-15115	109	19	mixtures	mixture	NOUN
cet-15115	109	20	,	,	PUNCT
cet-15115	109	21	molecular	molecular	ADJ
cet-15115	109	22	informatics	informatic	NOUN
cet-15115	109	23	,	,	PUNCT
cet-15115	109	24	38	38	NUM
cet-15115	109	25	,	,	PUNCT
cet-15115	109	26	1800122	1800122	NUM
cet-15115	109	27	.	.	PUNCT
cet-15115	110	1	fayet	fayet	PROPN
cet-15115	110	2	g.	g.	PROPN
cet-15115	110	3	,	,	PUNCT
cet-15115	110	4	rotureau	rotureau	PROPN
cet-15115	110	5	p.	p.	PROPN
cet-15115	110	6	,	,	PUNCT
cet-15115	110	7	2023	2023	NUM
cet-15115	110	8	,	,	PUNCT
cet-15115	110	9	qspr	qspr	NOUN
cet-15115	110	10	models	model	NOUN
cet-15115	110	11	to	to	PART
cet-15115	110	12	predict	predict	VERB
cet-15115	110	13	the	the	DET
cet-15115	110	14	physical	physical	ADJ
cet-15115	110	15	hazards	hazard	NOUN
cet-15115	110	16	of	of	ADP
cet-15115	110	17	mixtures	mixture	NOUN
cet-15115	110	18	:	:	PUNCT
cet-15115	110	19	a	a	DET
cet-15115	110	20	state	state	NOUN
cet-15115	110	21	of	of	ADP
cet-15115	110	22	art	art	NOUN
cet-15115	110	23	,	,	PUNCT
cet-15115	110	24	sar	sar	NOUN
cet-15115	110	25	and	and	CCONJ
cet-15115	110	26	qsar	qsar	VERB
cet-15115	110	27	in	in	ADP
cet-15115	110	28	environmental	environmental	ADJ
cet-15115	110	29	research	research	NOUN
cet-15115	110	30	,	,	PUNCT
cet-15115	110	31	34	34	NUM
cet-15115	110	32	,	,	PUNCT
cet-15115	110	33	745	745	NUM
cet-15115	110	34	-	-	SYM
cet-15115	110	35	764	764	NUM
cet-15115	110	36	.	.	PUNCT
cet-15115	111	1	gaudin	gaudin	PROPN
cet-15115	111	2	t.	t.	PROPN
cet-15115	111	3	,	,	PUNCT
cet-15115	111	4	rotureau	rotureau	PROPN
cet-15115	111	5	p.	p.	PROPN
cet-15115	111	6	,	,	PUNCT
cet-15115	111	7	fayet	fayet	PROPN
cet-15115	111	8	g.	g.	PROPN
cet-15115	111	9	,	,	PUNCT
cet-15115	111	10	2015	2015	NUM
cet-15115	111	11	,	,	PUNCT
cet-15115	111	12	mixture	mixture	NOUN
cet-15115	111	13	descriptors	descriptor	NOUN
cet-15115	111	14	toward	toward	ADP
cet-15115	111	15	the	the	DET
cet-15115	111	16	development	development	NOUN
cet-15115	111	17	of	of	ADP
cet-15115	111	18	quantitative	quantitative	ADJ
cet-15115	111	19	structureproperty	structureproperty	NOUN
cet-15115	111	20	relationship	relationship	NOUN
cet-15115	111	21	models	model	NOUN
cet-15115	111	22	for	for	ADP
cet-15115	111	23	the	the	DET
cet-15115	111	24	flash	flash	NOUN
cet-15115	111	25	points	point	NOUN
cet-15115	111	26	of	of	ADP
cet-15115	111	27	organic	organic	ADJ
cet-15115	111	28	mixtures	mixture	NOUN
cet-15115	111	29	,	,	PUNCT
cet-15115	111	30	industrial	industrial	PROPN
cet-15115	111	31	&	&	CCONJ
cet-15115	111	32	engineering	engineer	VERB
cet-15115	111	33	chemistry	chemistry	NOUN
cet-15115	111	34	research	research	NOUN
cet-15115	111	35	,	,	PUNCT
cet-15115	111	36	54	54	NUM
cet-15115	111	37	,	,	PUNCT
cet-15115	111	38	6596	6596	NUM
cet-15115	111	39	-	-	SYM
cet-15115	111	40	6604	6604	NUM
cet-15115	111	41	.	.	PUNCT
cet-15115	112	1	hristova	hristova	PROPN
cet-15115	112	2	m.	m.	PROPN
cet-15115	112	3	,	,	PUNCT
cet-15115	112	4	damgaliev	damgaliev	PROPN
cet-15115	112	5	d.	d.	PROPN
cet-15115	112	6	,	,	PUNCT
cet-15115	112	7	2013	2013	NUM
cet-15115	112	8	,	,	PUNCT
cet-15115	112	9	flash	flash	NOUN
cet-15115	112	10	point	point	NOUN
cet-15115	112	11	of	of	ADP
cet-15115	112	12	organic	organic	ADJ
cet-15115	112	13	binary	binary	ADJ
cet-15115	112	14	mixtures	mixture	NOUN
cet-15115	112	15	containing	contain	VERB
cet-15115	112	16	alcohols	alcohol	NOUN
cet-15115	112	17	:	:	PUNCT
cet-15115	112	18	experiment	experiment	NOUN
cet-15115	112	19	and	and	CCONJ
cet-15115	112	20	prediction	prediction	NOUN
cet-15115	112	21	,	,	PUNCT
cet-15115	112	22	central	central	ADJ
cet-15115	112	23	european	european	ADJ
cet-15115	112	24	journal	journal	PROPN
cet-15115	112	25	of	of	ADP
cet-15115	112	26	chemistry	chemistry	NOUN
cet-15115	112	27	,	,	PUNCT
cet-15115	112	28	11	11	NUM
cet-15115	112	29	,	,	PUNCT
cet-15115	112	30	388	388	NUM
cet-15115	112	31	-	-	SYM
cet-15115	112	32	393	393	NUM
cet-15115	112	33	.	.	PUNCT
cet-15115	113	1	joshi	joshi	PROPN
cet-15115	113	2	p.b	p.b	PROPN
cet-15115	113	3	.	.	PROPN
cet-15115	113	4	,	,	PUNCT
cet-15115	113	5	2023	2023	NUM
cet-15115	113	6	,	,	PUNCT
cet-15115	113	7	navigating	navigate	VERB
cet-15115	113	8	with	with	ADP
cet-15115	113	9	chemometrics	chemometric	NOUN
cet-15115	113	10	and	and	CCONJ
cet-15115	113	11	machine	machine	NOUN
cet-15115	113	12	learning	learning	NOUN
cet-15115	113	13	in	in	ADP
cet-15115	113	14	chemistry	chemistry	NOUN
cet-15115	113	15	,	,	PUNCT
cet-15115	113	16	artificial	artificial	ADJ
cet-15115	113	17	intelligence	intelligence	NOUN
cet-15115	113	18	review	review	NOUN
cet-15115	113	19	,	,	PUNCT
cet-15115	113	20	56	56	NUM
cet-15115	113	21	,	,	PUNCT
cet-15115	113	22	9089	9089	NUM
cet-15115	113	23	-	-	SYM
cet-15115	113	24	9114	9114	NUM
cet-15115	113	25	.	.	PUNCT
cet-15115	114	1	liaw	liaw	PROPN
cet-15115	114	2	h.-j	h.-j	PROPN
cet-15115	114	3	.	.	PROPN
cet-15115	114	4	,	,	PUNCT
cet-15115	114	5	chen	chen	PROPN
cet-15115	114	6	c.-t	c.-t	PROPN
cet-15115	114	7	.	.	PUNCT
cet-15115	114	8	,	,	PUNCT
cet-15115	114	9	gerbaud	gerbaud	VERB
cet-15115	114	10	v.	v.	ADP
cet-15115	114	11	,	,	PUNCT
cet-15115	114	12	2008	2008	NUM
cet-15115	114	13	,	,	PUNCT
cet-15115	114	14	flash	flash	NOUN
cet-15115	114	15	-	-	PUNCT
cet-15115	114	16	point	point	NOUN
cet-15115	114	17	prediction	prediction	NOUN
cet-15115	114	18	for	for	ADP
cet-15115	114	19	binary	binary	ADJ
cet-15115	114	20	partially	partially	ADV
cet-15115	114	21	miscible	miscible	ADJ
cet-15115	114	22	aqueous	aqueous	ADJ
cet-15115	114	23	–	–	PUNCT
cet-15115	114	24	organic	organic	ADJ
cet-15115	114	25	mixtures	mixture	NOUN
cet-15115	114	26	,	,	PUNCT
cet-15115	114	27	chemical	chemical	NOUN
cet-15115	114	28	engineering	engineering	NOUN
cet-15115	114	29	science	science	NOUN
cet-15115	114	30	,	,	PUNCT
cet-15115	114	31	63	63	NUM
cet-15115	114	32	,	,	PUNCT
cet-15115	114	33	4543	4543	NUM
cet-15115	114	34	-	-	SYM
cet-15115	114	35	4554	4554	NUM
cet-15115	114	36	.	.	PUNCT
cet-15115	115	1	lin	lin	PROPN
cet-15115	115	2	j.	j.	PROPN
cet-15115	115	3	,	,	PUNCT
cet-15115	115	4	mo	mo	PROPN
cet-15115	115	5	f.	f.	PROPN
cet-15115	115	6	,	,	PUNCT
cet-15115	115	7	2024	2024	NUM
cet-15115	115	8	,	,	PUNCT
cet-15115	115	9	empowering	empower	VERB
cet-15115	115	10	research	research	NOUN
cet-15115	115	11	in	in	ADP
cet-15115	115	12	chemistry	chemistry	NOUN
cet-15115	115	13	and	and	CCONJ
cet-15115	115	14	materials	material	NOUN
cet-15115	115	15	science	science	NOUN
cet-15115	115	16	through	through	ADP
cet-15115	115	17	intelligent	intelligent	ADJ
cet-15115	115	18	algorithms	algorithm	NOUN
cet-15115	115	19	,	,	PUNCT
cet-15115	115	20	artificial	artificial	ADJ
cet-15115	115	21	intelligence	intelligence	NOUN
cet-15115	115	22	chemistry	chemistry	NOUN
cet-15115	115	23	,	,	PUNCT
cet-15115	115	24	2	2	NUM
cet-15115	115	25	,	,	PUNCT
cet-15115	115	26	100035	100035	NUM
cet-15115	115	27	.	.	PUNCT
cet-15115	116	1	muratov	muratov	PROPN
cet-15115	116	2	e.n	e.n	PROPN
cet-15115	116	3	.	.	PROPN
cet-15115	116	4	,	,	PUNCT
cet-15115	116	5	varlamova	varlamova	PROPN
cet-15115	117	1	e.v	e.v	PROPN
cet-15115	117	2	.	.	PROPN
cet-15115	117	3	,	,	PUNCT
cet-15115	117	4	artemenko	artemenko	PROPN
cet-15115	117	5	a.g	a.g	PROPN
cet-15115	117	6	.	.	PROPN
cet-15115	117	7	,	,	PUNCT
cet-15115	117	8	polishchuk	polishchuk	VERB
cet-15115	117	9	p.g	p.g	PROPN
cet-15115	117	10	.	.	PROPN
cet-15115	117	11	,	,	PUNCT
cet-15115	117	12	kuz'min	kuz'min	PROPN
cet-15115	118	1	v.e	v.e	PROPN
cet-15115	118	2	.	.	PROPN
cet-15115	118	3	,	,	PUNCT
cet-15115	118	4	2012	2012	NUM
cet-15115	118	5	,	,	PUNCT
cet-15115	118	6	existing	exist	VERB
cet-15115	118	7	and	and	CCONJ
cet-15115	118	8	developing	develop	VERB
cet-15115	118	9	approaches	approach	NOUN
cet-15115	118	10	for	for	ADP
cet-15115	118	11	qsar	qsar	NOUN
cet-15115	118	12	analysis	analysis	NOUN
cet-15115	118	13	of	of	ADP
cet-15115	118	14	mixtures	mixture	NOUN
cet-15115	118	15	,	,	PUNCT
cet-15115	118	16	molecular	molecular	ADJ
cet-15115	118	17	informatics	informatic	NOUN
cet-15115	118	18	,	,	PUNCT
cet-15115	118	19	31	31	NUM
cet-15115	118	20	,	,	PUNCT
cet-15115	118	21	202	202	NUM
cet-15115	118	22	-	-	SYM
cet-15115	118	23	221	221	NUM
cet-15115	118	24	.	.	PUNCT
cet-15115	119	1	nieto	nieto	PROPN
cet-15115	119	2	-	-	PUNCT
cet-15115	119	3	draghi	draghi	PROPN
cet-15115	119	4	c.	c.	PROPN
cet-15115	119	5	,	,	PUNCT
cet-15115	119	6	fayet	fayet	PROPN
cet-15115	119	7	g.	g.	PROPN
cet-15115	119	8	,	,	PUNCT
cet-15115	119	9	creton	creton	PROPN
cet-15115	119	10	b.	b.	PROPN
cet-15115	119	11	,	,	PUNCT
cet-15115	119	12	rozanska	rozanska	PROPN
cet-15115	119	13	x.	x.	NOUN
cet-15115	119	14	,	,	PUNCT
cet-15115	119	15	rotureau	rotureau	PROPN
cet-15115	119	16	p.	p.	PROPN
cet-15115	119	17	,	,	PUNCT
cet-15115	119	18	de	de	PROPN
cet-15115	119	19	hemptinne	hemptinne	PROPN
cet-15115	119	20	j.-c	j.-c	PROPN
cet-15115	119	21	.	.	PUNCT
cet-15115	119	22	,	,	PUNCT
cet-15115	119	23	ungerer	ungerer	PROPN
cet-15115	119	24	p.	p.	PROPN
cet-15115	119	25	,	,	PUNCT
cet-15115	119	26	rousseau	rousseau	PROPN
cet-15115	119	27	b.	b.	PROPN
cet-15115	119	28	,	,	PUNCT
cet-15115	119	29	adamo	adamo	PROPN
cet-15115	119	30	c.	c.	PROPN
cet-15115	119	31	,	,	PUNCT
cet-15115	119	32	2015	2015	NUM
cet-15115	119	33	,	,	PUNCT
cet-15115	119	34	a	a	DET
cet-15115	119	35	general	general	ADJ
cet-15115	119	36	guidebook	guidebook	NOUN
cet-15115	119	37	for	for	ADP
cet-15115	119	38	the	the	DET
cet-15115	119	39	theoretical	theoretical	ADJ
cet-15115	119	40	prediction	prediction	NOUN
cet-15115	119	41	of	of	ADP
cet-15115	119	42	physico	physico	NOUN
cet-15115	119	43	-	-	PUNCT
cet-15115	119	44	chemical	chemical	NOUN
cet-15115	119	45	properties	property	NOUN
cet-15115	119	46	of	of	ADP
cet-15115	119	47	chemicals	chemical	NOUN
cet-15115	119	48	for	for	ADP
cet-15115	119	49	regulatory	regulatory	ADJ
cet-15115	119	50	purposes	purpose	NOUN
cet-15115	119	51	,	,	PUNCT
cet-15115	119	52	chemical	chemical	NOUN
cet-15115	119	53	reviews	review	NOUN
cet-15115	119	54	,	,	PUNCT
cet-15115	119	55	115	115	NUM
cet-15115	119	56	,	,	PUNCT
cet-15115	119	57	13093	13093	NUM
cet-15115	119	58	-	-	SYM
cet-15115	119	59	13164	13164	NUM
cet-15115	119	60	.	.	PUNCT
cet-15115	120	1	noorollahy	noorollahy	PROPN
cet-15115	120	2	m.	m.	PROPN
cet-15115	120	3	,	,	PUNCT
cet-15115	120	4	moghadam	moghadam	PROPN
cet-15115	120	5	a.z	a.z	PROPN
cet-15115	120	6	.	.	PROPN
cet-15115	120	7	,	,	PUNCT
cet-15115	120	8	ghasrodashti	ghasrodashti	PROPN
cet-15115	120	9	a.a	a.a	PROPN
cet-15115	120	10	.	.	PROPN
cet-15115	120	11	,	,	PUNCT
cet-15115	120	12	2010	2010	NUM
cet-15115	120	13	,	,	PUNCT
cet-15115	120	14	calculation	calculation	NOUN
cet-15115	120	15	of	of	ADP
cet-15115	120	16	mixture	mixture	NOUN
cet-15115	120	17	equilibrium	equilibrium	NOUN
cet-15115	120	18	binary	binary	NOUN
cet-15115	120	19	interaction	interaction	NOUN
cet-15115	120	20	parameters	parameter	NOUN
cet-15115	120	21	using	use	VERB
cet-15115	120	22	closed	closed	ADJ
cet-15115	120	23	cup	cup	NOUN
cet-15115	120	24	flash	flash	NOUN
cet-15115	120	25	point	point	NOUN
cet-15115	120	26	measurements	measurement	NOUN
cet-15115	120	27	,	,	PUNCT
cet-15115	120	28	chemical	chemical	NOUN
cet-15115	120	29	engineering	engineering	NOUN
cet-15115	120	30	research	research	NOUN
cet-15115	120	31	and	and	CCONJ
cet-15115	120	32	design	design	NOUN
cet-15115	120	33	,	,	PUNCT
cet-15115	120	34	88	88	NUM
cet-15115	120	35	,	,	PUNCT
cet-15115	120	36	81	81	NUM
cet-15115	120	37	-	-	SYM
cet-15115	120	38	86	86	NUM
cet-15115	120	39	.	.	PUNCT
cet-15115	121	1	42	42	NUM
cet-15115	121	2	160fayet.pdf	160fayet.pdf	NOUN
cet-15115	121	3	can	can	AUX
cet-15115	121	4	ai	ai	VERB
cet-15115	121	5	revolutionize	revolutionize	ADJ
cet-15115	121	6	qspr	qspr	NOUN
cet-15115	121	7	models	model	NOUN
cet-15115	121	8	for	for	ADP
cet-15115	121	9	the	the	DET
cet-15115	121	10	chemical	chemical	NOUN
cet-15115	121	11	mixtures	mixture	NOUN
cet-15115	121	12	hazards	hazard	NOUN
cet-15115	121	13	?	?	PUNCT