id	sid	tid	token	lemma	pos
j3860577b2v	1	1	machine	machine	NOUN
j3860577b2v	1	2	learning	learning	NOUN
j3860577b2v	1	3	(	(	PUNCT
j3860577b2v	1	4	ml	ml	PROPN
j3860577b2v	1	5	)	)	PUNCT
j3860577b2v	1	6	has	have	AUX
j3860577b2v	1	7	seen	see	VERB
j3860577b2v	1	8	renewed	renew	VERB
j3860577b2v	1	9	interest	interest	NOUN
j3860577b2v	1	10	with	with	ADP
j3860577b2v	1	11	the	the	DET
j3860577b2v	1	12	advent	advent	NOUN
j3860577b2v	1	13	of	of	ADP
j3860577b2v	1	14	modern	modern	ADJ
j3860577b2v	1	15	computational	computational	ADJ
j3860577b2v	1	16	accelerators	accelerator	NOUN
j3860577b2v	1	17	such	such	ADJ
j3860577b2v	1	18	as	as	ADP
j3860577b2v	1	19	gpus	gpu	NOUN
j3860577b2v	1	20	and	and	CCONJ
j3860577b2v	1	21	the	the	DET
j3860577b2v	1	22	availability	availability	NOUN
j3860577b2v	1	23	of	of	ADP
j3860577b2v	1	24	larger	large	ADJ
j3860577b2v	1	25	scale	scale	NOUN
j3860577b2v	1	26	datasets	dataset	NOUN
j3860577b2v	1	27	.	.	PUNCT
j3860577b2v	2	1	ml	ml	PROPN
j3860577b2v	2	2	potential	potential	ADJ
j3860577b2v	2	3	energy	energy	NOUN
j3860577b2v	2	4	models	model	NOUN
j3860577b2v	2	5	are	be	AUX
j3860577b2v	2	6	promising	promise	VERB
j3860577b2v	2	7	the	the	DET
j3860577b2v	2	8	accuracy	accuracy	NOUN
j3860577b2v	2	9	of	of	ADP
j3860577b2v	2	10	quantum	quantum	NOUN
j3860577b2v	2	11	methods	method	NOUN
j3860577b2v	2	12	at	at	ADP
j3860577b2v	2	13	significantly	significantly	ADV
j3860577b2v	2	14	reduced	reduce	VERB
j3860577b2v	2	15	cost	cost	NOUN
j3860577b2v	2	16	.	.	PUNCT
j3860577b2v	3	1	high	high	ADJ
j3860577b2v	3	2	accuracy	accuracy	NOUN
j3860577b2v	3	3	potential	potential	ADJ
j3860577b2v	3	4	methods	method	NOUN
j3860577b2v	3	5	which	which	PRON
j3860577b2v	3	6	scale	scale	VERB
j3860577b2v	3	7	well	well	ADV
j3860577b2v	3	8	for	for	ADP
j3860577b2v	3	9	long	long	ADJ
j3860577b2v	3	10	simulations	simulation	NOUN
j3860577b2v	3	11	are	be	AUX
j3860577b2v	3	12	desirable	desirable	ADJ
j3860577b2v	3	13	for	for	ADP
j3860577b2v	3	14	many	many	ADJ
j3860577b2v	3	15	research	research	NOUN
j3860577b2v	3	16	areas	area	NOUN
j3860577b2v	3	17	.	.	PUNCT
j3860577b2v	4	1	this	this	DET
j3860577b2v	4	2	dissertation	dissertation	NOUN
j3860577b2v	4	3	describes	describe	VERB
j3860577b2v	4	4	methods	method	NOUN
j3860577b2v	4	5	for	for	ADP
j3860577b2v	4	6	collecting	collect	VERB
j3860577b2v	4	7	datasets	dataset	NOUN
j3860577b2v	4	8	of	of	ADP
j3860577b2v	4	9	nonequilibrium	nonequilibrium	NOUN
j3860577b2v	4	10	geometries	geometry	NOUN
j3860577b2v	4	11	for	for	ADP
j3860577b2v	4	12	training	training	NOUN
j3860577b2v	4	13	ml	ml	PROPN
j3860577b2v	4	14	potential	potential	ADJ
j3860577b2v	4	15	energy	energy	NOUN
j3860577b2v	4	16	models	model	NOUN
j3860577b2v	4	17	and	and	CCONJ
j3860577b2v	4	18	shows	show	VERB
j3860577b2v	4	19	that	that	SCONJ
j3860577b2v	4	20	enhanced	enhanced	ADJ
j3860577b2v	4	21	sampling	sampling	NOUN
j3860577b2v	4	22	methods	method	NOUN
j3860577b2v	4	23	or	or	CCONJ
j3860577b2v	4	24	methods	method	NOUN
j3860577b2v	4	25	which	which	PRON
j3860577b2v	4	26	do	do	AUX
j3860577b2v	4	27	not	not	PART
j3860577b2v	4	28	follow	follow	VERB
j3860577b2v	4	29	boltzmann	boltzmann	PROPN
j3860577b2v	4	30	statistics	statistic	NOUN
j3860577b2v	4	31	are	be	AUX
j3860577b2v	4	32	necessary	necessary	ADJ
j3860577b2v	4	33	for	for	ADP
j3860577b2v	4	34	diversely	diversely	ADJ
j3860577b2v	4	35	sampling	sampling	NOUN
j3860577b2v	4	36	geometries	geometry	NOUN
j3860577b2v	4	37	.	.	PUNCT
j3860577b2v	5	1	several	several	ADJ
j3860577b2v	5	2	potential	potential	ADJ
j3860577b2v	5	3	models	model	NOUN
j3860577b2v	5	4	are	be	AUX
j3860577b2v	5	5	described	describe	VERB
j3860577b2v	5	6	.	.	PUNCT
j3860577b2v	6	1	the	the	DET
j3860577b2v	6	2	first	first	ADJ
j3860577b2v	6	3	is	be	AUX
j3860577b2v	6	4	a	a	DET
j3860577b2v	6	5	combination	combination	NOUN
j3860577b2v	6	6	of	of	ADP
j3860577b2v	6	7	an	an	DET
j3860577b2v	6	8	ml	ml	PROPN
j3860577b2v	6	9	model	model	NOUN
j3860577b2v	6	10	with	with	ADP
j3860577b2v	6	11	the	the	DET
j3860577b2v	6	12	many	many	ADJ
j3860577b2v	6	13	-	-	PUNCT
j3860577b2v	6	14	body	body	NOUN
j3860577b2v	6	15	expansion	expansion	NOUN
j3860577b2v	6	16	for	for	ADP
j3860577b2v	6	17	condensed	condensed	ADJ
j3860577b2v	6	18	phase	phase	NOUN
j3860577b2v	6	19	systems	system	NOUN
j3860577b2v	6	20	.	.	PUNCT
j3860577b2v	7	1	the	the	DET
j3860577b2v	7	2	result	result	NOUN
j3860577b2v	7	3	is	be	AUX
j3860577b2v	7	4	a	a	DET
j3860577b2v	7	5	highly	highly	ADV
j3860577b2v	7	6	efficient	efficient	ADJ
j3860577b2v	7	7	and	and	CCONJ
j3860577b2v	7	8	accurate	accurate	ADJ
j3860577b2v	7	9	method	method	NOUN
j3860577b2v	7	10	for	for	ADP
j3860577b2v	7	11	running	run	VERB
j3860577b2v	7	12	large	large	ADJ
j3860577b2v	7	13	simulations	simulation	NOUN
j3860577b2v	7	14	of	of	ADP
j3860577b2v	7	15	liquid	liquid	ADJ
j3860577b2v	7	16	phase	phase	NOUN
j3860577b2v	7	17	systems	system	NOUN
j3860577b2v	7	18	.	.	PUNCT
j3860577b2v	8	1	the	the	DET
j3860577b2v	8	2	method	method	NOUN
j3860577b2v	8	3	is	be	AUX
j3860577b2v	8	4	implemented	implement	VERB
j3860577b2v	8	5	for	for	ADP
j3860577b2v	8	6	methanol	methanol	NOUN
j3860577b2v	8	7	,	,	PUNCT
j3860577b2v	8	8	but	but	CCONJ
j3860577b2v	8	9	extension	extension	NOUN
j3860577b2v	8	10	to	to	ADP
j3860577b2v	8	11	other	other	ADJ
j3860577b2v	8	12	systems	system	NOUN
j3860577b2v	8	13	or	or	CCONJ
j3860577b2v	8	14	mixed	mixed	ADJ
j3860577b2v	8	15	non	non	ADJ
j3860577b2v	8	16	-	-	ADJ
j3860577b2v	8	17	covalent	covalent	ADJ
j3860577b2v	8	18	fragments	fragment	NOUN
j3860577b2v	8	19	is	be	AUX
j3860577b2v	8	20	trivial	trivial	ADJ
j3860577b2v	8	21	.	.	PUNCT
j3860577b2v	9	1	the	the	DET
j3860577b2v	9	2	next	next	ADJ
j3860577b2v	9	3	two	two	NUM
j3860577b2v	9	4	chapters	chapter	NOUN
j3860577b2v	9	5	describe	describe	VERB
j3860577b2v	9	6	the	the	DET
j3860577b2v	9	7	development	development	NOUN
j3860577b2v	9	8	of	of	ADP
j3860577b2v	9	9	tensormol	tensormol	PROPN
j3860577b2v	9	10	,	,	PUNCT
j3860577b2v	9	11	and	and	CCONJ
j3860577b2v	9	12	improvements	improvement	NOUN
j3860577b2v	9	13	made	make	VERB
j3860577b2v	9	14	to	to	ADP
j3860577b2v	9	15	the	the	DET
j3860577b2v	9	16	model	model	NOUN
j3860577b2v	9	17	to	to	PART
j3860577b2v	9	18	accommodate	accommodate	VERB
j3860577b2v	9	19	more	more	ADJ
j3860577b2v	9	20	elements	element	NOUN
j3860577b2v	9	21	.	.	PUNCT
j3860577b2v	10	1	tensormol	tensormol	PROPN
j3860577b2v	10	2	is	be	AUX
j3860577b2v	10	3	a	a	DET
j3860577b2v	10	4	general	general	ADJ
j3860577b2v	10	5	nn	nn	X
j3860577b2v	10	6	potential	potential	NOUN
j3860577b2v	10	7	for	for	ADP
j3860577b2v	10	8	small	small	ADJ
j3860577b2v	10	9	organic	organic	ADJ
j3860577b2v	10	10	molecules	molecule	NOUN
j3860577b2v	10	11	which	which	PRON
j3860577b2v	10	12	includes	include	VERB
j3860577b2v	10	13	explicit	explicit	ADJ
j3860577b2v	10	14	long	long	ADJ
j3860577b2v	10	15	-	-	PUNCT
j3860577b2v	10	16	range	range	NOUN
j3860577b2v	10	17	interactions	interaction	NOUN
j3860577b2v	10	18	.	.	PUNCT
j3860577b2v	11	1	the	the	DET
j3860577b2v	11	2	coulomb	coulomb	NOUN
j3860577b2v	11	3	and	and	CCONJ
j3860577b2v	11	4	van	van	PROPN
j3860577b2v	11	5	der	der	ADJ
j3860577b2v	11	6	waals	waal	NOUN
j3860577b2v	11	7	energies	energy	NOUN
j3860577b2v	11	8	included	include	VERB
j3860577b2v	11	9	with	with	ADP
j3860577b2v	11	10	tensormol	tensormol	PROPN
j3860577b2v	11	11	are	be	AUX
j3860577b2v	11	12	crucial	crucial	ADJ
j3860577b2v	11	13	for	for	ADP
j3860577b2v	11	14	running	run	VERB
j3860577b2v	11	15	accurate	accurate	ADJ
j3860577b2v	11	16	simulations	simulation	NOUN
j3860577b2v	11	17	with	with	ADP
j3860577b2v	11	18	correct	correct	ADJ
j3860577b2v	11	19	long	long	ADJ
j3860577b2v	11	20	-	-	PUNCT
j3860577b2v	11	21	range	range	NOUN
j3860577b2v	11	22	behavior	behavior	NOUN
j3860577b2v	11	23	.	.	PUNCT
j3860577b2v	12	1	the	the	DET
j3860577b2v	12	2	follow	follow	NOUN
j3860577b2v	12	3	-	-	PUNCT
j3860577b2v	12	4	up	up	ADP
j3860577b2v	12	5	work	work	NOUN
j3860577b2v	12	6	improves	improve	VERB
j3860577b2v	12	7	upon	upon	SCONJ
j3860577b2v	12	8	tensormol	tensormol	ADJ
j3860577b2v	12	9	by	by	ADP
j3860577b2v	12	10	reframing	reframe	VERB
j3860577b2v	12	11	the	the	DET
j3860577b2v	12	12	parameterization	parameterization	NOUN
j3860577b2v	12	13	such	such	ADJ
j3860577b2v	12	14	that	that	SCONJ
j3860577b2v	12	15	it	it	PRON
j3860577b2v	12	16	is	be	AUX
j3860577b2v	12	17	constant	constant	ADJ
j3860577b2v	12	18	with	with	ADP
j3860577b2v	12	19	the	the	DET
j3860577b2v	12	20	number	number	NOUN
j3860577b2v	12	21	of	of	ADP
j3860577b2v	12	22	unique	unique	ADJ
j3860577b2v	12	23	elements	element	NOUN
j3860577b2v	12	24	in	in	ADP
j3860577b2v	12	25	the	the	DET
j3860577b2v	12	26	training	training	NOUN
j3860577b2v	12	27	data	datum	NOUN
j3860577b2v	12	28	.	.	PUNCT
j3860577b2v	13	1	the	the	DET
j3860577b2v	13	2	result	result	NOUN
j3860577b2v	13	3	is	be	AUX
j3860577b2v	13	4	a	a	DET
j3860577b2v	13	5	model	model	NOUN
j3860577b2v	13	6	which	which	PRON
j3860577b2v	13	7	is	be	AUX
j3860577b2v	13	8	able	able	ADJ
j3860577b2v	13	9	to	to	PART
j3860577b2v	13	10	treat	treat	VERB
j3860577b2v	13	11	a	a	DET
j3860577b2v	13	12	vast	vast	ADJ
j3860577b2v	13	13	expansion	expansion	NOUN
j3860577b2v	13	14	of	of	ADP
j3860577b2v	13	15	organic	organic	ADJ
j3860577b2v	13	16	molecules	molecule	NOUN
j3860577b2v	13	17	by	by	ADP
j3860577b2v	13	18	including	include	VERB
j3860577b2v	13	19	eleven	eleven	NUM
j3860577b2v	13	20	unique	unique	ADJ
j3860577b2v	13	21	elements	element	NOUN
j3860577b2v	13	22	in	in	ADP
j3860577b2v	13	23	the	the	DET
j3860577b2v	13	24	training	training	NOUN
j3860577b2v	13	25	data	datum	NOUN
j3860577b2v	13	26	.	.	PUNCT
j3860577b2v	14	1	this	this	DET
j3860577b2v	14	2	dissertation	dissertation	NOUN
j3860577b2v	14	3	also	also	ADV
j3860577b2v	14	4	covers	cover	VERB
j3860577b2v	14	5	the	the	DET
j3860577b2v	14	6	early	early	ADJ
j3860577b2v	14	7	stages	stage	NOUN
j3860577b2v	14	8	and	and	CCONJ
j3860577b2v	14	9	future	future	ADJ
j3860577b2v	14	10	directions	direction	NOUN
j3860577b2v	14	11	of	of	ADP
j3860577b2v	14	12	a	a	DET
j3860577b2v	14	13	project	project	NOUN
j3860577b2v	14	14	using	use	VERB
j3860577b2v	14	15	graph	graph	NOUN
j3860577b2v	14	16	neural	neural	ADJ
j3860577b2v	14	17	network	network	NOUN
j3860577b2v	14	18	models	model	NOUN
j3860577b2v	14	19	to	to	PART
j3860577b2v	14	20	predict	predict	VERB
j3860577b2v	14	21	reactions	reaction	NOUN
j3860577b2v	14	22	products	product	NOUN
j3860577b2v	14	23	,	,	PUNCT
j3860577b2v	14	24	yields	yield	NOUN
j3860577b2v	14	25	,	,	PUNCT
j3860577b2v	14	26	and	and	CCONJ
j3860577b2v	14	27	stereoselectivities	stereoselectivitie	NOUN
j3860577b2v	14	28	.	.	PUNCT
j3860577b2v	15	1	finally	finally	ADV
j3860577b2v	15	2	,	,	PUNCT
j3860577b2v	15	3	a	a	DET
j3860577b2v	15	4	collaborative	collaborative	ADJ
j3860577b2v	15	5	project	project	NOUN
j3860577b2v	15	6	to	to	PART
j3860577b2v	15	7	model	model	VERB
j3860577b2v	15	8	the	the	DET
j3860577b2v	15	9	stokes	stoke	NOUN
j3860577b2v	15	10	shift	shift	NOUN
j3860577b2v	15	11	observed	observe	VERB
j3860577b2v	15	12	in	in	ADP
j3860577b2v	15	13	photoluminescence	photoluminescence	NOUN
j3860577b2v	15	14	experiments	experiment	NOUN
j3860577b2v	15	15	of	of	ADP
j3860577b2v	15	16	lead	lead	ADJ
j3860577b2v	15	17	-	-	PUNCT
j3860577b2v	15	18	halide	halide	NOUN
j3860577b2v	15	19	perovskites	perovskite	NOUN
j3860577b2v	15	20	describes	describe	VERB
j3860577b2v	15	21	the	the	DET
j3860577b2v	15	22	electronic	electronic	ADJ
j3860577b2v	15	23	structure	structure	NOUN
j3860577b2v	15	24	of	of	ADP
j3860577b2v	15	25	these	these	DET
j3860577b2v	15	26	materials	material	NOUN
j3860577b2v	15	27	to	to	PART
j3860577b2v	15	28	elucidate	elucidate	VERB
j3860577b2v	15	29	the	the	DET
j3860577b2v	15	30	cause	cause	NOUN
j3860577b2v	15	31	of	of	ADP
j3860577b2v	15	32	the	the	DET
j3860577b2v	15	33	stokes	stoke	NOUN
j3860577b2v	15	34	shift	shift	NOUN
j3860577b2v	15	35	.	.	PUNCT
j3860577b2v	16	1	a	a	DET
j3860577b2v	16	2	low	low	ADV
j3860577b2v	16	3	-	-	PUNCT
j3860577b2v	16	4	lying	lie	VERB
j3860577b2v	16	5	gap	gap	NOUN
j3860577b2v	16	6	state	state	NOUN
j3860577b2v	16	7	is	be	AUX
j3860577b2v	16	8	observed	observe	VERB
j3860577b2v	16	9	which	which	PRON
j3860577b2v	16	10	follows	follow	VERB
j3860577b2v	16	11	the	the	DET
j3860577b2v	16	12	trends	trend	NOUN
j3860577b2v	16	13	of	of	ADP
j3860577b2v	16	14	size	size	NOUN
j3860577b2v	16	15	-	-	PUNCT
j3860577b2v	16	16	dependence	dependence	NOUN
j3860577b2v	16	17	in	in	ADP
j3860577b2v	16	18	experimental	experimental	ADJ
j3860577b2v	16	19	results	result	NOUN
j3860577b2v	16	20	.	.	PUNCT
j3860577b2v	17	1	electronic	electronic	ADJ
j3860577b2v	17	2	structure	structure	NOUN
j3860577b2v	17	3	calculations	calculation	NOUN
j3860577b2v	17	4	verify	verify	VERB
j3860577b2v	17	5	this	this	DET
j3860577b2v	17	6	low	low	ADJ
j3860577b2v	17	7	-	-	PUNCT
j3860577b2v	17	8	gap	gap	NOUN
j3860577b2v	17	9	state	state	NOUN
j3860577b2v	17	10	is	be	AUX
j3860577b2v	17	11	responsible	responsible	ADJ
j3860577b2v	17	12	for	for	ADP
j3860577b2v	17	13	the	the	DET
j3860577b2v	17	14	size	size	NOUN
j3860577b2v	17	15	-	-	PUNCT
j3860577b2v	17	16	dependence	dependence	NOUN
j3860577b2v	17	17	of	of	ADP
j3860577b2v	17	18	the	the	DET
j3860577b2v	17	19	stokes	stoke	NOUN
j3860577b2v	17	20	shift	shift	NOUN
j3860577b2v	17	21	.	.	PUNCT