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Datasets:
liuganghuggingface
/
moldata-simpoly

Tasks:
Tabular Regression
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Formats:
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Tags:
chemistry
molecules
polymers
thermodynamics
2025
density
Libraries:
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pandas
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id
stringlengths
2
6
name
stringlengths
5
93
smiles
stringlengths
4
85
end_group_0
stringclasses
10 values
end_group_1
stringclasses
24 values
density
stringlengths
3
5
tg
stringlengths
0
5
SMILES_original
stringlengths
4
85
SMILES_canonical
stringlengths
4
85
structure_key
stringlengths
8
89
structure_status
stringclasses
1 value
wildcard_atom_count
stringclasses
1 value
source_dataset
stringclasses
1 value
source_table
stringclasses
1 value
source_row_first
int64
1
130
observation_count
int64
1
1
CR
Polychloroprene
*CC=C(Cl)C*
H*
H*
1.243
225.0
*CC=C(Cl)C*
*CC=C(Cl)C*
["*CC=C(Cl)C*"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
1
1
PAM
Polyacrylamide
*CC(C(=O)N)*
H*
H*
1.302
*CC(C(=O)N)*
*CC(*)C(N)=O
["*CC(*)C(N)=O"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
7
1
PCHPM
Poly(p-cyclohexylphenyl methacrylate)
*CC(C(OC1=CC=C(C2CCCCC2)C=C1)=O)(*)C
H*
H*
1.115
*CC(C(OC1=CC=C(C2CCCCC2)C=C1)=O)(*)C
*CC(*)(C)C(=O)Oc1ccc(C2CCCCC2)cc1
["*CC(*)(C)C(=O)Oc1ccc(C2CCCCC2)cc1"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
17
1
PCPO
Poly(3-chloropropylene oxide)
*CC(CCl)O*
H*
C*
1.37
*CC(CCl)O*
*CC(CCl)O*
["*CC(CCl)O*"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
19
1
PDBMA
Poly(1,3-dimethylbutyl methacrylate)
*CC(C)(C(=O)OC(C)CC(C)C)*
H*
H*
1.005
*CC(C)(C(=O)OC(C)CC(C)C)*
*CC(*)(C)C(=O)OC(C)CC(C)C
["*CC(*)(C)C(=O)OC(C)CC(C)C"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
21
1
PE
Polyethylene
*CC*
H*
H*
0.85
195.0
*CC*
*CC*
["*CC*"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
26
1
PEN
Poly(ethylene-2,6-naphthalenedicarboxylate)
*OCCOC(=O)C2=CC1=CC=C(C=C1C=C2)C(=O)*
C2=CC1=CC=C(C=C1C=C2)C(=O)*
*OCC
1.33
397.0
*OCCOC(=O)C2=CC1=CC=C(C=C1C=C2)C(=O)*
*OCCOC(=O)c1ccc2cc(C(*)=O)ccc2c1
["*OCCOC(=O)c1ccc2cc(C(*)=O)ccc2c1"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
32
1
PESu
Poly(ethylene succinate)
*OCCOC(=O)CCC(=O)*
CC(=O)*
*OC
1.175
272.0
*OCCOC(=O)CCC(=O)*
*OCCOC(=O)CCC(*)=O
["*OCCOC(=O)CCC(*)=O"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
35
1
PIBMA
Poly(isobutyl methacrylate)
*CC(C)(C(=O)OCC(C)C)*
H*
H*
1.045
321.0
*CC(C)(C(=O)OCC(C)C)*
*CC(*)(C)C(=O)OCC(C)C
["*CC(*)(C)C(=O)OCC(C)C"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
43
1
PIPMA
Poly(isopropyl methacrylate)
*CC(C)(C(=O)OC(C)C)*
H*
H*
1.033
327.0
*CC(C)(C(=O)OC(C)C)*
*CC(*)(C)C(=O)OC(C)C
["*CC(*)(C)C(=O)OC(C)C"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
47
1
PMMA
Poly(methyl methacrylate)
*CC(C)(C(=O)OC)*
H*
H*
1.17
378.0
*CC(C)(C(=O)OC)*
*CC(*)(C)C(=O)OC
["*CC(*)(C)C(=O)OC"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
53
1
PMPMA
Poly(1-methylpentyl methacrylate)
*CC(C)(C(=O)OC(C)CCCC)*
H*
H*
1.013
*CC(C)(C(=O)OC(C)CCCC)*
*CC(*)(C)C(=O)OC(C)CCCC
["*CC(*)(C)C(=O)OC(C)CCCC"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
54
1
PNPMA
Poly(neopentyl methacrylate)
*CC(C)(C(=O)OCC(C)(C)C)*
H*
H*
0.993
306.0
*CC(C)(C(=O)OCC(C)(C)C)*
*CC(*)(C)C(=O)OCC(C)(C)C
["*CC(*)(C)C(=O)OCC(C)(C)C"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
57
1
POAMS
Poly[oxy(acryloxypropylmethylsilylene)]
*[Si](C)(CCCOC(=O)C=C)O*
C*
*[Si](C)(CCCOC(=O)C=C)C
1.11
*[Si](C)(CCCOC(=O)C=C)O*
*O[Si](*)(C)CCCOC(=O)C=C
["*O[Si](*)(C)CCCOC(=O)C=C"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
59
1
PODPM
Poly[N,N'-(p,p'-oxydiphenylene)pyromellitimide]
*C1=CC=C(C=C1)N5C(=O)C4=CC2=C(C(N(C2=O)C3=CC=C(C=C3)O*)=O)C=C4C5=O
H*
*C1=CC=CC=C1
1.42
672.0
*C1=CC=C(C=C1)N5C(=O)C4=CC2=C(C(N(C2=O)C3=CC=C(C=C3)O*)=O)C=C4C5=O
*Oc1ccc(-n2c(=O)c3cc4c(=O)n(-c5ccc(*)cc5)c(=O)c4cc3c2=O)cc1
["*Oc1ccc(-n2c(=O)c3cc4c(=O)n(-c5ccc(*)cc5)c(=O)c4cc3c2=O)cc1"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
63
1
POHM
Polyoxyhexamethylene
*CCCCCCO*
H*
C*
0.932
204.0
*CCCCCCO*
*CCCCCCO*
["*CCCCCCO*"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
66
1
POM
Polyoxymethylene
*OC*
C*
H*
1.25
218.0
*OC*
*CO*
["*CO*"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
67
1
POMA
Poly(n-octyl methacrylate)
*CC(C)(C(=O)OCCCCCCCC)*
H*
H*
0.971
253.0
*CC(C)(C(=O)OCCCCCCCC)*
*CC(*)(C)C(=O)OCCCCCCCC
["*CC(*)(C)C(=O)OCCCCCCCC"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
68
1
POMCS
Poly[oxy(methyl m-chlorophenylsilylene)]
*[Si](C)(C1=C(Cl)C=CC=C1)O*
C*
*[Si](C)(C1=C(Cl)C=CC=C1)C
1.1
*[Si](C)(C1=C(Cl)C=CC=C1)O*
*O[Si](*)(C)c1ccccc1Cl
["*O[Si](*)(C)c1ccccc1Cl"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
70
1
POMOC
Poly[oxy(methyl n-octadecylsilylene)]
*[Si](C)(CCCCCCCCCCCCCCCCCC)O*
C*
*[Si](C)(CCCCCCCCCCCCCCCCCC)C
0.89
*[Si](C)(CCCCCCCCCCCCCCCCCC)O*
*O[Si](*)(C)CCCCCCCCCCCCCCCCCC
["*O[Si](*)(C)CCCCCCCCCCCCCCCCCC"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
74
1
POMT
Poly[oxy(methyl n-tetradecyl silylene)]
*[Si](C)(CCCCCCCCCCCCCC)O*
C*
*[Si](C)(CCCCCCCCCCCCCC)C
0.89
*[Si](C)(CCCCCCCCCCCCCC)O*
*O[Si](*)(C)CCCCCCCCCCCCCC
["*O[Si](*)(C)CCCCCCCCCCCCCC"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
77
1
PPCA
Poly(n-propyl α-chloroacrylate)
*C(Cl)(C(=O)OCCC)C*
H*
H*
1.3
344.0
*C(Cl)(C(=O)OCCC)C*
*CC(*)(Cl)C(=O)OCCC
["*CC(*)(Cl)C(=O)OCCC"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
85
1
PPO
Poly(propylene oxide)
*CC(C)O*
H*
C*
1.0
206.0
*CC(C)O*
*CC(C)O*
["*CC(C)O*"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
92
1
PVA
Poly(vinyl alcohol)
*CC(O)*
H*
H*
1.26
358.0
*CC(O)*
*CC(*)O
["*CC(*)O"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
104
1
PVAc
Poly(vinyl acetate)
*CC(OC(=O)C)*
H*
H*
1.19
301.0
*CC(OC(=O)C)*
*CC(*)OC(C)=O
["*CC(*)OC(C)=O"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
105
1
PVHE
Poly(vinyl n-hexyl ether)
*CC(OCCCCCC)*
H*
H*
0.925
209.0
*CC(OCCCCCC)*
*CC(*)OCCCCCC
["*CC(*)OCCCCCC"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
118
1
PVMK
Poly(vinyl methyl ketone)
*CC(C(=O)C)*
H*
H*
1.12
*CC(C(=O)C)*
*CC(*)C(C)=O
["*CC(*)C(C)=O"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
121
1
PVOE
Poly(vinyl n-octyl ether)
*CC(OCCCCCCCC)*
H*
H*
0.914
194.0
*CC(OCCCCCCCC)*
*CC(*)OCCCCCCCC
["*CC(*)OCCCCCCCC"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
123
1
PtBMA
Poly(t-butyl methacrylate)
*CC(C)(C(=O)OC(C)(C)C)*
H*
H*
1.02
380.0
*CC(C)(C(=O)OC(C)(C)C)*
*CC(*)(C)C(=O)OC(C)(C)C
["*CC(*)(C)C(=O)OC(C)(C)C"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
129
1
PBMA
Poly(n-butyl methacrylate)
*CC(C)(C(=O)OCCCC)*
H*
H*
1.055
293.0
*CC(C)(C(=O)OCCCC)*
*CC(*)(C)C(=O)OCCCC
["*CC(*)(C)C(=O)OCCCC"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
12
1
PDMPL
Poly(α,α-dimethylpropiolactone)
*C(=O)C(C)(C)CO*
CO*
*C(=O)C
1.097
*C(=O)C(C)(C)CO*
*OCC(C)(C)C(*)=O
["*OCC(C)(C)C(*)=O"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
23
1
PEBMA
Poly(2-ethylbutyl methacrylate)
*CC(C)(C(=O)OCC(CC)CC)*
H*
H*
1.04
284.0
*CC(C)(C(=O)OCC(CC)CC)*
*CC(*)(C)C(=O)OCC(CC)CC
["*CC(*)(C)C(=O)OCC(CC)CC"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
29
1
PEMA
Poly(ethyl methacrylate)
*CC(C)(C(=O)OCC)*
H*
H*
1.119
324.0
*CC(C)(C(=O)OCC)*
*CC(*)(C)C(=O)OCC
["*CC(*)(C)C(=O)OCC"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
31
1
PEP
Poly(ethylene phthalate)
O=C(C1=C(C(OCC*)=O)C=CC=C1)O*
*OC(=O)C1=CC=CC=C1
C*
1.338
O=C(C1=C(C(OCC*)=O)C=CC=C1)O*
*CCOC(=O)c1ccccc1C(=O)O*
["*CCOC(=O)c1ccccc1C(=O)O*"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
33
1
PESe
Poly(ethylene sebacate)
*CCOC(=O)CCCCCCCCC(=O)O*
H*
C*
1.085
243.0
*CCOC(=O)CCCCCCCCC(=O)O*
*CCOC(=O)CCCCCCCCC(=O)O*
["*CCOC(=O)CCCCCCCCC(=O)O*"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
34
1
PESub
Poly(ethylene suberate)
*CCOC(=O)CCCCCCC(=O)O*
H*
C*
1.147
*CCOC(=O)CCCCCCC(=O)O*
*CCOC(=O)CCCCCCC(=O)O*
["*CCOC(=O)CCCCCCC(=O)O*"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
36
1
PHMA
Poly(n-hexyl methacrylate)
*CC(C)(C(=O)OCCCCCC)*
H*
H*
1.01
268.0
*CC(C)(C(=O)OCCCCCC)*
*CC(*)(C)C(=O)OCCCCCC
["*CC(*)(C)C(=O)OCCCCCC"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
41
1
PIP
Polyisoprene
*CC=C(C)C*
H*
H*
0.906
203.0
*CC=C(C)C*
*CC=C(C)C*
["*CC=C(C)C*"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
46
1
PIPNM
Poly(isopentyl methacrylate)
*CC(C)(C(=O)OCCC(C)C)*
H*
H*
1.032
*CC(C)(C(=O)OCCC(C)C)*
*CC(*)(C)C(=O)OCCC(C)C
["*CC(*)(C)C(=O)OCCC(C)C"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
48
1
PMA
Poly(methyl acrylate)
*CC(C(=O)OC)*
H*
H*
1.22
281.0
*CC(C(=O)OC)*
*CC(*)C(=O)OC
["*CC(*)C(=O)OC"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
49
1
PMBMA
Poly(1-methylbutyl methacrylate)
*CC(C)(C(=O)OC(C)CCC)*
H*
H*
1.03
*CC(C)(C(=O)OC(C)CCC)*
*CC(*)(C)C(=O)OC(C)CCC
["*CC(*)(C)C(=O)OC(C)CCC"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
51
1
POD
Poly(1-octadecene)
*CC(CCCCCCCCCCCCCCCC)*
H*
H*
0.86
*CC(CCCCCCCCCCCCCCCC)*
*CC(*)CCCCCCCCCCCCCCCC
["*CC(*)CCCCCCCCCCCCCCCC"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
60
1
PODMP
Poly[oxy(2,6-dimethyl-1,4-phenylene)]
*C1=CC(C)=C(O*)C(C)=C1
H*
C*
1.07
482.0
*C1=CC(C)=C(O*)C(C)=C1
*Oc1c(C)cc(*)cc1C
["*Oc1c(C)cc(*)cc1C"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
61
1
PODMT
Poly(oxy-2,2-dichloromethyltrimethylene)
*CC(CCl)(CCl)CO*
H*
C*
1.386
265.0
*CC(CCl)(CCl)CO*
*CC(CCl)(CCl)CO*
["*CC(CCl)(CCl)CO*"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
62
1
POMHD
Poly[oxy(methyl n-hexadecylsilylene)]
*[Si](C)(CCCCCCCCCCCCCCCC)O*
C*
*[Si](C)(CCCCCCCCCCCCCCCC)C
0.88
*[Si](C)(CCCCCCCCCCCCCCCC)O*
*O[Si](*)(C)CCCCCCCCCCCCCCCC
["*O[Si](*)(C)CCCCCCCCCCCCCCCC"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
71
1
POMO
Poly[oxy(methyl n-octylsilylene)]
*[Si](C)(CCCCCCCC)O*
C*
*[Si](C)(CCCCCCCC)C
0.91
*[Si](C)(CCCCCCCC)O*
*O[Si](*)(C)CCCCCCCC
["*O[Si](*)(C)CCCCCCCC"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
73
1
POMS
Poly(o-methyl styrene)
*CC(C1=CC=CC=C1(C))*
H*
H*
1.027
409.0
*CC(C1=CC=CC=C1(C))*
*CC(*)c1ccccc1C
["*CC(*)c1ccccc1C"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
76
1
POTM
Polyoxytetramethylene
*OCCCC*
C*
H*
0.98
190.0
*OCCCC*
*CCCCO*
["*CCCCO*"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
80
1
PP
Polypropylene
*CC(C)*
H*
H*
0.85
*CC(C)*
*CC(*)C
["*CC(*)C"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
82
1
PPBS
Poly(p-t-butyl styrene)
*CC(C1=CC=C(C=C1)C(C)(C)C)*
H*
H*
0.95
402.0
*CC(C1=CC=C(C=C1)C(C)(C)C)*
*CC(*)c1ccc(C(C)(C)C)cc1
["*CC(*)c1ccc(C(C)(C)C)cc1"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
84
1
PPMA
Poly(n-propyl methacrylate)
*CC(C)(C(=O)OCCC)*
H*
H*
1.08
308.0
*CC(C)(C(=O)OCCC)*
*CC(*)(C)C(=O)OCCC
["*CC(*)(C)C(=O)OCCC"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
90
1
PPTPP
Poly[3,5-(4-phenyl-1,2,4-triazole)-1,4-phenylene-3,5-(4-phenyl-1,2,4-triazole)-1,3-phenylene]
*C1=NN=C(C2=CC=C(C3=NN=C(C4=CC(*)=CC=C4)N3C5=CC=CC=C5)C=C2)N1C6=CC=CC=C6
C1=CC=CC=C1*
H*
1.243
*C1=NN=C(C2=CC=C(C3=NN=C(C4=CC(*)=CC=C4)N3C5=CC=CC=C5)C=C2)N1C6=CC=CC=C6
*c1cccc(-c2nnc(-c3ccc(-c4nnc(*)n4-c4ccccc4)cc3)n2-c2ccccc2)c1
["*c1cccc(-c2nnc(-c3ccc(-c4nnc(*)n4-c4ccccc4)cc3)n2-c2ccccc2)c1"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
93
1
PTPMA
Poly(1,2,2-trimethylpropyl methacrylate)
*CC(C)(C(=O)OC(C)C(C)(C)C)*
H*
H*
0.991
*CC(C)(C(=O)OC(C)C(C)(C)C)*
*CC(*)(C)C(=O)OC(C)C(C)(C)C
["*CC(*)(C)C(=O)OC(C)C(C)(C)C"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
103
1
PVBE
Poly(vinyl n-butyl ether)
*CC(OCCCC)*
H*
H*
0.927
221.0
*CC(OCCCC)*
*CC(*)OCCCC
["*CC(*)OCCCC"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
107
1
PVC
Poly(vinyl chloride)
*CC(Cl)*
H*
H*
1.385
348.0
*CC(Cl)*
*CC(*)Cl
["*CC(*)Cl"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
109
1
PVCA
Poly(vinyl chloroacetate)
*CC(OC(=O)CCl)*
H*
H*
1.45
304.0
*CC(OC(=O)CCl)*
*CC(*)OC(=O)CCl
["*CC(*)OC(=O)CCl"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
110
1
PVDC
Poly(vinylidene chloride)
*CC(Cl)(Cl)*
H*
H*
1.66
256.0
*CC(Cl)(Cl)*
*CC(*)(Cl)Cl
["*CC(*)(Cl)Cl"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
112
1
PVDDE
Poly(vinyl n-dodecyl ether)
*CC(OCCCCCCCCCCCC)*
H*
H*
0.892
*CC(OCCCCCCCCCCCC)*
*CC(*)OCCCCCCCCCCCC
["*CC(*)OCCCCCCCCCCCC"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
113
1
PVDE
Poly(vinyl n-decyl ether)
*CC(OCCCCCCCCCC)*
H*
H*
0.883
197.0
*CC(OCCCCCCCCCC)*
*CC(*)OCCCCCCCCCC
["*CC(*)OCCCCCCCCCC"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
114
1
PVEE
Poly(vinyl ethyl ether)
*CC(OCC)*
H*
H*
0.94
254.0
*CC(OCC)*
*CC(*)OCC
["*CC(*)OCC"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
116
1
PVEHE
Poly(vinyl 2-ethylhexyl ether)
*CC(OCC(CC)CCCC)*
H*
H*
0.904
207.0
*CC(OCC(CC)CCCC)*
*CC(*)OCC(CC)CCCC
["*CC(*)OCC(CC)CCCC"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
117
1
PVIBE
Poly(vinyl isobutyl ether)
*CC(OCC(C)C)*
H*
H*
0.93
251.0
*CC(OCC(C)C)*
*CC(*)OCC(C)C
["*CC(*)OCC(C)C"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
119
1
PVIPE
Poly(vinyl isopropyl ether)
*CC(OC(C)C)*
H*
H*
0.924
270.0
*CC(OC(C)C)*
*CC(*)OC(C)C
["*CC(*)OC(C)C"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
120
1
PVMS
Poly(vinyl methyl sulfide)
*CC(SC)*
H*
H*
1.18
272.0
*CC(SC)*
*CC(*)SC
["*CC(*)SC"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
122
1
PVPr
Poly(vinyl propionate)
*CC(OC(=O)CC)*
H*
H*
1.02
283.0
*CC(OC(=O)CC)*
*CC(*)OC(=O)CC
["*CC(*)OC(=O)CC"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
126
1
PVSBE
Poly(vinyl sec-butyl ether)
C(C)(CC)OC(C*)*
H*
H*
0.92
253.0
C(C)(CC)OC(C*)*
*CC(*)OC(C)CC
["*CC(*)OC(C)CC"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
127
1
P3DMA
Poly(3,3-dimethylbutyl methacrylate)
*CC(C)(C(=O)OCCC(C)(C)C)*
H*
H*
1.001
*CC(C)(C(=O)OCCC(C)(C)C)*
*CC(*)(C)C(=O)OCCC(C)(C)C
["*CC(*)(C)C(=O)OCCC(C)(C)C"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
2
1
P5P1P
Poly(5-phenyl-1-pentene)
*CC(CCCC1=CC=CC=C1)*
H*
H*
1.05
*CC(CCCC1=CC=CC=C1)*
*CC(*)CCCc1ccccc1
["*CC(*)CCCc1ccccc1"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
6
1
PAN
Polyacrylonitrile
*CC(C#N)*
H*
H*
1.184
378.0
*CC(C#N)*
*CC(*)C#N
["*CC(*)C#N"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
8
1
PB1
Poly(1-butene)
*CC(CC)*
H*
H*
0.86
*CC(CC)*
*CC(*)CC
["*CC(*)CC"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
9
1
PCHMA
Poly(cyclohexyl methacrylate)
*CC(C)(C(=O)OC1CCCCC1)*
H*
H*
1.098
377.0
*CC(C)(C(=O)OC1CCCCC1)*
*CC(*)(C)C(=O)OC1CCCCC1
["*CC(*)(C)C(=O)OC1CCCCC1"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
16
1
PCL
Poly(ε-caprolactone)
*OCCCCCC(=O)*
C*
*OC
1.095
213.0
*OCCCCCC(=O)*
*OCCCCCC(*)=O
["*OCCCCCC(*)=O"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
18
1
PDPPS
Poly[4,4'-diphenoxy di(4-phenylene)sulfone]
*OC1=CC=C(C=C1)C1=CC=C(C=C1)OC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(C=C1)*
C1=CC=CC=C1*
H*
1.29
493.0
*OC1=CC=C(C=C1)C1=CC=C(C=C1)OC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(C=C1)*
*Oc1ccc(-c2ccc(Oc3ccc(S(=O)(=O)c4ccc(*)cc4)cc3)cc2)cc1
["*Oc1ccc(-c2ccc(Oc3ccc(S(=O)(=O)c4ccc(*)cc4)cc3)cc2)cc1"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
25
1
PEA
Poly(ethyl acrylate)
*CC(C(=O)OCC)*
H*
H*
1.12
251.0
*CC(C(=O)OCC)*
*CC(*)C(=O)OCC
["*CC(*)C(=O)OCC"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
27
1
PEAd
Poly(ethylene adipate)
*CCOC(=O)CCCCC(=O)O*
H*
C*
1.219
233.0
*CCOC(=O)CCCCC(=O)O*
*CCOC(=O)CCCCC(=O)O*
["*CCOC(=O)CCCCC(=O)O*"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
28
1
PET
Poly(ethylene terephthalate)
*CCOC(=O)C1=CC=C(C=C1)C(=O)O*
*OC(=O)C1=CC=CC=C1
C*
1.335
345.0
*CCOC(=O)C1=CC=C(C=C1)C(=O)O*
*CCOC(=O)c1ccc(C(=O)O*)cc1
["*CCOC(=O)c1ccc(C(=O)O*)cc1"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
37
1
PGA
Poly(glycolic acid)
*C(=O)CO*
CO*
*C(=O)C
1.6
*C(=O)CO*
*OCC(*)=O
["*OCC(*)=O"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
39
1
PIB
Polyisobutylene
*CC(C)(C)*
H*
H*
0.84
199.0
*CC(C)(C)*
*CC(*)(C)C
["*CC(*)(C)C"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
42
1
PIDPS
Poly[4,4'-isopropylidene diphenoxy di(4-phenylene)sulfone]
*C1=CC=C(C=C1)C(C)(C)C1=CC=C(C=C1)OC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(C=C1)O*
H*
*C1=CC=CC=C1
1.24
458.0
*C1=CC=C(C=C1)C(C)(C)C1=CC=C(C=C1)OC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(C=C1)O*
*Oc1ccc(S(=O)(=O)c2ccc(Oc3ccc(C(C)(C)c4ccc(*)cc4)cc3)cc2)cc1
["*Oc1ccc(S(=O)(=O)c2ccc(Oc3ccc(C(C)(C)c4ccc(*)cc4)cc3)cc2)cc1"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
45
1
PMS
Poly(α-methyl styrene)
*CC(C)(C1=CC=CC=C1)*
H*
H*
1.065
409.0
*CC(C)(C1=CC=CC=C1)*
*CC(*)(C)c1ccccc1
["*CC(*)(C)c1ccccc1"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
55
1
PNVC
Poly(N-vinyl carbazole)
*CC([N]1C3=C(C2=CC=CC=C12)C=CC=C3)*
H*
H*
1.2
423.0
*CC([N]1C3=C(C2=CC=CC=C12)C=CC=C3)*
*CC(*)n1c2ccccc2c2ccccc21
["*CC(*)n1c2ccccc2c2ccccc21"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
58
1
POMCE
Poly[oxy(methyl m-chlorophenylethylsilylene)]
*[Si](C)(CCC1=CC(Cl)=CC=C1)O*
C*
*[Si](C)(CCC1=CC(Cl)=CC=C1)C
1.09
*[Si](C)(CCC1=CC(Cl)=CC=C1)O*
*O[Si](*)(C)CCc1cccc(Cl)c1
["*O[Si](*)(C)CCc1cccc(Cl)c1"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
69
1
POMMS
Poly[oxy(mercaptopropylmethylsilylene)]
*[Si](C)(CCCS)O*
C*
*[Si](C)(CCCS)C
1.06
*[Si](C)(CCCS)O*
*O[Si](*)(C)CCCS
["*O[Si](*)(C)CCCS"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
72
1
POMPS
Poly[oxy(methylphenylsilylene)]
*[Si](C)(C1=CC=CC=C1)O*
C*
*[Si](C)(C1=CC=CC=C1)C
1.11
187.0
*[Si](C)(C1=CC=CC=C1)O*
*O[Si](*)(C)c1ccccc1
["*O[Si](*)(C)c1ccccc1"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
75
1
POMnHS
Poly[oxy(methyl n-hexylsilylene)]
*[Si](C)(CCCCCC)O*
C*
*[Si](C)(CCCCCC)C
0.91
*[Si](C)(CCCCCC)O*
*O[Si](*)(C)CCCCCC
["*O[Si](*)(C)CCCCCC"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
79
1
PPDMC
Poly[2,2-propane bis{4-(2,6-dimethylphenyl)}carbonate]
*C1=CC(C)=C(C(C)=C1)C(C)(C)C1=C(C)C=C(C=C1(C))OC(=O)O*
H*
*C1=CC(C)=CC(C)=C1
1.083
473.0
*C1=CC(C)=C(C(C)=C1)C(C)(C)C1=C(C)C=C(C=C1(C))OC(=O)O*
*OC(=O)Oc1cc(C)c(C(C)(C)c2c(C)cc(*)cc2C)c(C)c1
["*OC(=O)Oc1cc(C)c(C(C)(C)c2c(C)cc(*)cc2C)c(C)c1"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
86
1
PPEBC
Poly [1,1-(1-phenylethane) bis(4-phenyl)carbonate]
*C1=CC=C(C=C1)C(C)(C1=CC=CC=C1)C1=CC=C(C=C1)OC(=O)O*
H*
*C1=CC=CC=C1
1.2
449.0
*C1=CC=C(C=C1)C(C)(C1=CC=CC=C1)C1=CC=C(C=C1)OC(=O)O*
*OC(=O)Oc1ccc(C(C)(c2ccccc2)c2ccc(*)cc2)cc1
["*OC(=O)Oc1ccc(C(C)(c2ccccc2)c2ccc(*)cc2)cc1"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
88
1
PS
Polystyrene
*CC(C1=CC=CC=C1)*
H*
H*
1.05
373.0
*CC(C1=CC=CC=C1)*
*CC(*)c1ccccc1
["*CC(*)c1ccccc1"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
95
1
PSBMA
Poly(sec-butyl methacrylate)
*CC(C)(C(=O)OC(C)CC)*
H*
H*
1.052
330.0
*CC(C)(C(=O)OC(C)CC)*
*CC(*)(C)C(=O)OC(C)CC
["*CC(*)(C)C(=O)OC(C)CC"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
96
1
PTFE
Polytetrafluoroethylene
*C(F)(F)C(F)(F)*
FC(F)(F)*
*C(F)(F)F
2.0
*C(F)(F)C(F)(F)*
*C(F)(F)C(*)(F)F
["*C(F)(F)C(*)(F)F"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
98
1
PTFMA
Poly(2,2,2-trifluoro-1-methylethyl methacrylate)
*CC(C)(C(=O)OC(C)C(F)(F)F)*
H*
H*
1.34
*CC(C)(C(=O)OC(C)C(F)(F)F)*
*CC(*)(C)C(=O)OC(C)C(F)(F)F
["*CC(*)(C)C(=O)OC(C)C(F)(F)F"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
99
1
PTFP
Poly(3,3,3-trifluoropropylene)
*CC(C(F)(F)F)*
H*
H*
1.58
300.0
*CC(C(F)(F)F)*
*CC(*)C(F)(F)F
["*CC(*)C(F)(F)F"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
100
1
PVBS
Poly(vinyl n-butyl sulfide)
*CC(SCCCC)*
H*
H*
0.98
*CC(SCCCC)*
*CC(*)SCCCC
["*CC(*)SCCCC"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
108
1
PVDF
Poly(vinylidene fluoride)
*CC(F)(F)*
H*
H*
1.6
233.0
*CC(F)(F)*
*CC(*)(F)F
["*CC(*)(F)F"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
115
1
PVP
Poly(N-vinyl pyrrolidone)
*CC(N1CCCC1=O)*
H*
H*
1.25
418.0
*CC(N1CCCC1=O)*
*CC(*)N1CCCC1=O
["*CC(*)N1CCCC1=O"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
124
1
PVPE
Poly(vinyl n-pentyl ether)
*CC(OCCCCC)*
H*
H*
0.918
207.0
*CC(OCCCCC)*
*CC(*)OCCCCC
["*CC(*)OCCCCC"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
125
1
PtBA
Poly(t-butyl acrylate)
*CC(C(=O)OC(C)(C)C)*
H*
H*
1.0
315.0
*CC(C(=O)OC(C)(C)C)*
*CC(*)C(=O)OC(C)(C)C
["*CC(*)C(=O)OC(C)(C)C"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
128
1
Ultem
Ultem
CC(C)(c1ccc(O*)cc1)c7ccc(Oc6ccc5c(=O)n(c4cccc(n3c(=O)c2ccc(*)cc2c3=O)c4)c(=O)c5c6)cc7
O=C(c1c(C2=O)cc(*)cc1)N2c3ccccc3
H*
1.27
493.0
CC(C)(c1ccc(O*)cc1)c7ccc(Oc6ccc5c(=O)n(c4cccc(n3c(=O)c2ccc(*)cc2c3=O)c4)c(=O)c5c6)cc7
*Oc1ccc(C(C)(C)c2ccc(Oc3ccc4c(c3)C(=O)N(c3cccc(N5C(=O)c6ccc(*)cc6C5=O)c3)C4=O)cc2)cc1
["*Oc1ccc(C(C)(C)c2ccc(Oc3ccc4c(c3)C(=O)N(c3cccc(N5C(=O)c6ccc(*)cc6C5=O)c3)C4=O)cc2)cc1"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
130
1
P3P1P
Poly(3-phenyl-1-propene)
*CC(CC1=CC=CC=C1)*
H*
H*
1.046
333.0
*CC(CC1=CC=CC=C1)*
*CC(*)Cc1ccccc1
["*CC(*)Cc1ccccc1"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
3
1
P4MP
Poly(4-methyl-1-pentene)
*CC(CC(C)C)*
H*
H*
0.838
302.0
*CC(CC(C)C)*
*CC(*)CC(C)C
["*CC(*)CC(C)C"]
valid
2
simpoly_experiment
simpoly_experiment/simpoly_experiment.csv
4
1
End of preview. Expand in Data Studio

SimPoly polymer benchmark

The PolyArena experimental benchmark of polymer densities and glass transition temperatures, and the PolyPack and PolyDiss simulation data.

Part of the Molecular Datasets collection.

Get started 

from datasets import load_dataset
dataset = load_dataset("liuganghuggingface/moldata-simpoly", "experiment")

Where the data comes from

Tables

Config Contents Grade Splits Rows Targets
experiment SimPoly PolyArena experimental benchmark caution full 130 density Polymer density (regression; g/cm^3 at room temperature), tg Glass transition temperature (regression; K)

data/ contains rows with readable molecular structures; identical observations are collapsed. observations/ contains all source rows.

Source label columns are text, including values such as <10. SMILES_original retains the input representation; SMILES_canonical provides a canonical representation. structure_key groups molecular components, and structure_status records parsing outcomes.

Files and modalities

Modality Where Content
source files files/polydata/README.md (0 MB) Original source file in its native format.
source files files/polydata/poly_diss.lmdb (225 MB) Original source file in its native format.
source files files/polydata/poly_diss.parquet (0 MB) Original source file in its native format.
source files files/polydata/poly_pack.lmdb (1,906 MB) Original source file in its native format.
source files files/polydata/poly_pack.parquet (1 MB) Original source file in its native format.

Download an individual file:

from huggingface_hub import hf_hub_download
path = hf_hub_download("liuganghuggingface/moldata-simpoly", "files/polydata/poly_diss.lmdb", repo_type="dataset")

Data quality

Each config is graded on its own (Grade column above); metadata.json lists each config's quality tags.

Dataset notes

  • Reference handbook measurements have heterogeneous experimental contexts.
  • Bicerano measurements also appear in other glass-transition compilations.
  • Geometries, energies and forces are in the original LMDB files; the tables here hold only metadata.
  • Training/evaluation partition is defined by source metadata and original code.
  • OPoly26 is a separate release with its own chemistry and DFT settings.

License

MIT repository; underlying Bicerano handbook attribution retained

Citation

Cite the original study and data source:
Downloads last month
41
Number of rows:
130
Total file size:
2.13 GB

Collection including liuganghuggingface/moldata-simpoly

Paper for liuganghuggingface/moldata-simpoly