id	sid	tid	token	lemma	pos
g732d794p27	1	1	for	for	ADP
g732d794p27	1	2	the	the	DET
g732d794p27	1	3	past	past	ADJ
g732d794p27	1	4	few	few	ADJ
g732d794p27	1	5	decades	decade	NOUN
g732d794p27	1	6	,	,	PUNCT
g732d794p27	1	7	theoretical	theoretical	ADJ
g732d794p27	1	8	simulation	simulation	NOUN
g732d794p27	1	9	was	be	AUX
g732d794p27	1	10	proved	prove	VERB
g732d794p27	1	11	to	to	PART
g732d794p27	1	12	be	be	AUX
g732d794p27	1	13	an	an	DET
g732d794p27	1	14	important	important	ADJ
g732d794p27	1	15	tool	tool	NOUN
g732d794p27	1	16	for	for	ADP
g732d794p27	1	17	understanding	understand	VERB
g732d794p27	1	18	the	the	DET
g732d794p27	1	19	underlying	underlie	VERB
g732d794p27	1	20	mechanisms	mechanism	NOUN
g732d794p27	1	21	,	,	PUNCT
g732d794p27	1	22	predicting	predict	VERB
g732d794p27	1	23	the	the	DET
g732d794p27	1	24	molecular	molecular	ADJ
g732d794p27	1	25	properties	property	NOUN
g732d794p27	1	26	/	/	SYM
g732d794p27	1	27	reactivities	reactivity	NOUN
g732d794p27	1	28	and	and	CCONJ
g732d794p27	1	29	designing	design	VERB
g732d794p27	1	30	new	new	ADJ
g732d794p27	1	31	materials	material	NOUN
g732d794p27	1	32	.	.	PUNCT
g732d794p27	2	1	despite	despite	SCONJ
g732d794p27	2	2	its	its	PRON
g732d794p27	2	3	huge	huge	ADJ
g732d794p27	2	4	success	success	NOUN
g732d794p27	2	5	and	and	CCONJ
g732d794p27	2	6	development	development	NOUN
g732d794p27	2	7	,	,	PUNCT
g732d794p27	2	8	atomistic	atomistic	ADJ
g732d794p27	2	9	force	force	NOUN
g732d794p27	2	10	-	-	PUNCT
g732d794p27	2	11	field	field	NOUN
g732d794p27	2	12	based	base	VERB
g732d794p27	2	13	methods	method	NOUN
g732d794p27	2	14	and	and	CCONJ
g732d794p27	2	15	ab	ab	NOUN
g732d794p27	2	16	-	-	PUNCT
g732d794p27	2	17	initio	initio	NOUN
g732d794p27	2	18	methods	method	NOUN
g732d794p27	2	19	remain	remain	VERB
g732d794p27	2	20	to	to	PART
g732d794p27	2	21	be	be	AUX
g732d794p27	2	22	the	the	DET
g732d794p27	2	23	two	two	NUM
g732d794p27	2	24	workhorses	workhorse	NOUN
g732d794p27	2	25	in	in	ADP
g732d794p27	2	26	theoretical	theoretical	ADJ
g732d794p27	2	27	simulation	simulation	NOUN
g732d794p27	2	28	.	.	PUNCT
g732d794p27	3	1	each	each	DET
g732d794p27	3	2	suers	suer	NOUN
g732d794p27	3	3	from	from	ADP
g732d794p27	3	4	its	its	PRON
g732d794p27	3	5	own	own	ADJ
g732d794p27	3	6	limitation	limitation	NOUN
g732d794p27	3	7	:	:	PUNCT
g732d794p27	3	8	the	the	DET
g732d794p27	3	9	low	low	ADJ
g732d794p27	3	10	accuracy	accuracy	NOUN
g732d794p27	3	11	of	of	ADP
g732d794p27	3	12	force	force	NOUN
g732d794p27	3	13	-	-	PUNCT
g732d794p27	3	14	field	field	NOUN
g732d794p27	3	15	based	base	VERB
g732d794p27	3	16	methods	method	NOUN
g732d794p27	3	17	and	and	CCONJ
g732d794p27	3	18	the	the	DET
g732d794p27	3	19	high	high	ADJ
g732d794p27	3	20	cost	cost	NOUN
g732d794p27	3	21	of	of	ADP
g732d794p27	3	22	ab	ab	NOUN
g732d794p27	3	23	-	-	PUNCT
g732d794p27	3	24	initio	initio	NOUN
g732d794p27	3	25	methods.with	methods.with	ADP
g732d794p27	3	26	the	the	DET
g732d794p27	3	27	ability	ability	NOUN
g732d794p27	3	28	to	to	PART
g732d794p27	3	29	perform	perform	VERB
g732d794p27	3	30	highly	highly	ADV
g732d794p27	3	31	nonlinear	nonlinear	ADJ
g732d794p27	3	32	transformation	transformation	NOUN
g732d794p27	3	33	and	and	CCONJ
g732d794p27	3	34	model	model	NOUN
g732d794p27	3	35	complicated	complicate	VERB
g732d794p27	3	36	system	system	NOUN
g732d794p27	3	37	,	,	PUNCT
g732d794p27	3	38	neural	neural	ADJ
g732d794p27	3	39	network	network	NOUN
g732d794p27	3	40	is	be	AUX
g732d794p27	3	41	becoming	become	VERB
g732d794p27	3	42	a	a	DET
g732d794p27	3	43	promising	promising	ADJ
g732d794p27	3	44	tool	tool	NOUN
g732d794p27	3	45	to	to	PART
g732d794p27	3	46	develop	develop	VERB
g732d794p27	3	47	model	model	NOUN
g732d794p27	3	48	chemistries	chemistry	NOUN
g732d794p27	3	49	for	for	ADP
g732d794p27	3	50	performing	perform	VERB
g732d794p27	3	51	simulations	simulation	NOUN
g732d794p27	3	52	.	.	PUNCT
g732d794p27	4	1	neural	neural	ADJ
g732d794p27	4	2	network	network	PROPN
g732d794p27	4	3	o	o	SYM
g732d794p27	4	4	↵	↵	PROPN
g732d794p27	4	5	ers	ers	PROPN
g732d794p27	4	6	a	a	DET
g732d794p27	4	7	new	new	ADJ
g732d794p27	4	8	way	way	NOUN
g732d794p27	4	9	to	to	PART
g732d794p27	4	10	calculate	calculate	VERB
g732d794p27	4	11	the	the	DET
g732d794p27	4	12	molecular	molecular	ADJ
g732d794p27	4	13	properties	property	NOUN
g732d794p27	4	14	with	with	ADP
g732d794p27	4	15	near	near	ADP
g732d794p27	4	16	ab	ab	NOUN
g732d794p27	4	17	-	-	PUNCT
g732d794p27	4	18	initio	initio	NOUN
g732d794p27	4	19	accuracy	accuracy	NOUN
g732d794p27	4	20	at	at	ADP
g732d794p27	4	21	low	low	ADJ
g732d794p27	4	22	cost.several	cost.several	ADJ
g732d794p27	4	23	dierent	dierent	ADJ
g732d794p27	4	24	approaches	approach	NOUN
g732d794p27	4	25	of	of	ADP
g732d794p27	4	26	applying	apply	VERB
g732d794p27	4	27	neural	neural	ADJ
g732d794p27	4	28	networks	network	NOUN
g732d794p27	4	29	have	have	AUX
g732d794p27	4	30	been	be	AUX
g732d794p27	4	31	tried	try	VERB
g732d794p27	4	32	in	in	ADP
g732d794p27	4	33	this	this	DET
g732d794p27	4	34	thesis	thesis	NOUN
g732d794p27	4	35	,	,	PUNCT
g732d794p27	4	36	such	such	ADJ
g732d794p27	4	37	as	as	ADP
g732d794p27	4	38	constructing	construct	VERB
g732d794p27	4	39	neural	neural	ADJ
g732d794p27	4	40	network	network	NOUN
g732d794p27	4	41	based	base	VERB
g732d794p27	4	42	kinetic	kinetic	ADJ
g732d794p27	4	43	energy	energy	NOUN
g732d794p27	4	44	functional	functional	NOUN
g732d794p27	4	45	,	,	PUNCT
g732d794p27	4	46	combining	combine	VERB
g732d794p27	4	47	neural	neural	ADJ
g732d794p27	4	48	networks	network	NOUN
g732d794p27	4	49	with	with	ADP
g732d794p27	4	50	the	the	DET
g732d794p27	4	51	many	many	ADJ
g732d794p27	4	52	-	-	PUNCT
g732d794p27	4	53	body	body	NOUN
g732d794p27	4	54	expansion	expansion	NOUN
g732d794p27	4	55	,	,	PUNCT
g732d794p27	4	56	defining	define	VERB
g732d794p27	4	57	bond	bond	NOUN
g732d794p27	4	58	energies	energy	NOUN
g732d794p27	4	59	and	and	CCONJ
g732d794p27	4	60	developing	develop	VERB
g732d794p27	4	61	a	a	DET
g732d794p27	4	62	neural	neural	ADJ
g732d794p27	4	63	network	network	NOUN
g732d794p27	4	64	based	base	VERB
g732d794p27	4	65	molecular	molecular	ADJ
g732d794p27	4	66	simulation	simulation	NOUN
g732d794p27	4	67	package	package	PROPN
g732d794p27	4	68	tensormol	tensormol	PROPN
g732d794p27	4	69	.	.	PUNCT
g732d794p27	5	1	each	each	DET
g732d794p27	5	2	approach	approach	NOUN
g732d794p27	5	3	has	have	AUX
g732d794p27	5	4	addressed	address	VERB
g732d794p27	5	5	certain	certain	ADJ
g732d794p27	5	6	aspects	aspect	NOUN
g732d794p27	5	7	of	of	ADP
g732d794p27	5	8	the	the	DET
g732d794p27	5	9	problem	problem	NOUN
g732d794p27	5	10	of	of	ADP
g732d794p27	5	11	building	build	VERB
g732d794p27	5	12	neural	neural	ADJ
g732d794p27	5	13	network	network	NOUN
g732d794p27	5	14	model	model	NOUN
g732d794p27	5	15	chemistries	chemistry	NOUN
g732d794p27	5	16	.	.	PUNCT
g732d794p27	6	1	more	more	ADJ
g732d794p27	6	2	investigations	investigation	NOUN
g732d794p27	6	3	are	be	AUX
g732d794p27	6	4	needed	need	VERB
g732d794p27	6	5	to	to	PART
g732d794p27	6	6	develop	develop	VERB
g732d794p27	6	7	a	a	DET
g732d794p27	6	8	widely	widely	ADV
g732d794p27	6	9	accepted	accept	VERB
g732d794p27	6	10	neural	neural	ADJ
g732d794p27	6	11	network	network	NOUN
g732d794p27	6	12	model	model	NOUN
g732d794p27	6	13	chemistry	chemistry	NOUN
g732d794p27	6	14	for	for	ADP
g732d794p27	6	15	general	general	ADJ
g732d794p27	6	16	purpose	purpose	NOUN
g732d794p27	6	17	simulations	simulation	NOUN
g732d794p27	6	18	.	.	PUNCT