Datasets:

jablonkagroup
/

ACEMol-Pretrain

text stringlengths 23 776
total number of single bonds \| 16.0000 \| CC1Cc2cccn2C1
total number of double bonds \| 0.0000 \| CC1Cc2cccn2C1
triple bonds count \| 0.0000 \| CC1Cc2cccn2C1
number of quadruple bonds \| 0.0000 \| CC1Cc2cccn2C1
quintuple bonds count \| 0.0000 \| CC1Cc2cccn2C1
number of hextuple bonds \| 0.0000 \| CC1Cc2cccn2C1
number of one and a half bonds \| 0.0000 \| CC1Cc2cccn2C1
two and a half bonds count \| 0.0000 \| CC1Cc2cccn2C1
total number of three and a half bonds \| 0.0000 \| CC1Cc2cccn2C1
total number of four and a half bonds \| 0.0000 \| CC1Cc2cccn2C1
total number of five and a half bonds \| 0.0000 \| CC1Cc2cccn2C1
aromatic bonds count \| 5.0000 \| CC1Cc2cccn2C1
total number of ionic bonds \| 0.0000 \| CC1Cc2cccn2C1
number of hydrogen bonds \| 0.0000 \| CC1Cc2cccn2C1
number of three-center bonds \| 0.0000 \| CC1Cc2cccn2C1
number of dative one-electron bonds \| 0.0000 \| CC1Cc2cccn2C1
dative two-electron bonds count \| 0.0000 \| CC1Cc2cccn2C1
number of zero-order bonds \| 0.0000 \| CC1Cc2cccn2C1
number of bonds \| 21.0000 \| CC1Cc2cccn2C1
rotable bonds count \| 1.0000 \| CC1Cc2cccn2C1
valence electrons count \| 48.0000 \| CC1Cc2cccn2C1
molecular mass \| 0.0333 \| CC1Cc2cccn2C1
carbon atoms ratio \| 0.4000 \| CC1Cc2cccn2C1
ratio of hydrogen atoms \| 0.5500 \| CC1Cc2cccn2C1
nitrogen atoms ratio \| 0.0500 \| CC1Cc2cccn2C1
ratio of oxygen atoms \| 0.0000 \| CC1Cc2cccn2C1
total number of carbon atoms \| 8.0000 \| CC1Cc2cccn2C1
total number of hydrogen atoms \| 11.0000 \| CC1Cc2cccn2C1
nitrogen atoms count \| 1.0000 \| CC1Cc2cccn2C1
total number of oxygen atoms \| 0.0000 \| CC1Cc2cccn2C1
total number of atoms \| 20.0000 \| CC1Cc2cccn2C1
number of hydrogen bond acceptors \| 1.0000 \| CC1Cc2cccn2C1
hydrogen bond donors count \| 0.0000 \| CC1Cc2cccn2C1
first PMI \| 0.0006 \| CC1Cc2cccn2C1
second principal moments ratio (PMI) \| 0.0005 \| CC1Cc2cccn2C1
third PMI \| 0.0006 \| CC1Cc2cccn2C1
the deviation of a surface or object from a perfect sphere \| 0.4652 \| CC1Cc2cccn2C1
eccentricity of a molecule \| 0.9734 \| CC1Cc2cccn2C1
first normalized principal moments ratio \| 0.2293 \| CC1Cc2cccn2C1
second NPR \| 0.8102 \| CC1Cc2cccn2C1
radius of gyration of a molecule \| 2.0519 \| CC1Cc2cccn2C1
spherocity index of a molecule \| 0.1712 \| CC1Cc2cccn2C1
number of unique environments for carbon \| 8.0000 \| CC1Cc2cccn2C1
unique canonical hydrogen rankings \| 7.0000 \| CC1Cc2cccn2C1
unique canonical nitrogen rankings \| 1.0000 \| CC1Cc2cccn2C1
unique canonical oxygen rankings \| 0.0000 \| CC1Cc2cccn2C1
unique canonical phosphorus rankings \| 0.0000 \| CC1Cc2cccn2C1
unique canonical sulfur rankings \| 0.0000 \| CC1Cc2cccn2C1
number of unique environments for fluorine \| 0.0000 \| CC1Cc2cccn2C1
unique canonical chlorine rankings \| 0.0000 \| CC1Cc2cccn2C1
unique canonical bromine rankings \| 0.0000 \| CC1Cc2cccn2C1
unique canonical iodine rankings \| 0.0000 \| CC1Cc2cccn2C1
carboxyl group count \| 0.0000 \| CC1Cc2cccn2C1
number of CO groups \| 0.0000 \| CC1Cc2cccn2C1
ether group count \| 0.0000 \| CC1Cc2cccn2C1
alkanol group count \| 0.0000 \| CC1Cc2cccn2C1
number of thiol groups \| 0.0000 \| CC1Cc2cccn2C1
number of halogen groups \| 0.0000 \| CC1Cc2cccn2C1
number of amine groups \| 0.0000 \| CC1Cc2cccn2C1
amide group count \| 0.0000 \| CC1Cc2cccn2C1
ketone group count \| 0.0000 \| CC1Cc2cccn2C1
is carboxyl group present \| 0.0000 \| CC1Cc2cccn2C1
does the molecule contain carbonyl group \| 0.0000 \| CC1Cc2cccn2C1
is ether group present \| 0.0000 \| CC1Cc2cccn2C1
is alkanol group present \| 0.0000 \| CC1Cc2cccn2C1
is thiol group present \| 0.0000 \| CC1Cc2cccn2C1
is halogen group present \| 0.0000 \| CC1Cc2cccn2C1
does the molecule contain amine group \| 0.0000 \| CC1Cc2cccn2C1
is amide group present \| 0.0000 \| CC1Cc2cccn2C1
is ketone group present \| 0.0000 \| CC1Cc2cccn2C1
cyclopropane rings count \| 0.0000 \| CC1Cc2cccn2C1
spiropentane rings count \| 0.0000 \| CC1Cc2cccn2C1
cyclobutane rings count \| 0.0000 \| CC1Cc2cccn2C1
cyclopentane rings count \| 0.0000 \| CC1Cc2cccn2C1
furan rings count \| 0.0000 \| CC1Cc2cccn2C1
number of thiophene rings \| 0.0000 \| CC1Cc2cccn2C1
pyrrole rings count \| 0.0000 \| CC1Cc2cccn2C1
number of 2h-pyrrole rings \| 0.0000 \| CC1Cc2cccn2C1
number of 3h-pyrrole rings \| 0.0000 \| CC1Cc2cccn2C1
number of pyrazole rings \| 0.0000 \| CC1Cc2cccn2C1
2h-imidazole rings count \| 0.0000 \| CC1Cc2cccn2C1
1,2,3-triazole rings count \| 0.0000 \| CC1Cc2cccn2C1
number of 1,2,4-triazole rings \| 0.0000 \| CC1Cc2cccn2C1
1,2-dithiole rings count \| 0.0000 \| CC1Cc2cccn2C1
1,3-dithiole rings count \| 0.0000 \| CC1Cc2cccn2C1
3h-1,2-oxathiole rings count \| 0.0000 \| CC1Cc2cccn2C1
number of isoxazole rings \| 0.0000 \| CC1Cc2cccn2C1
number of oxazole rings \| 0.0000 \| CC1Cc2cccn2C1
thiazole rings count \| 0.0000 \| CC1Cc2cccn2C1
number of isothiazole rings \| 0.0000 \| CC1Cc2cccn2C1
number of 1,2,3-oxadiazole rings \| 0.0000 \| CC1Cc2cccn2C1
number of 1,2,4-oxadiazole rings \| 0.0000 \| CC1Cc2cccn2C1
number of 1,2,5-oxadiazole rings \| 0.0000 \| CC1Cc2cccn2C1
number of 1,3,4-oxadiazole rings \| 0.0000 \| CC1Cc2cccn2C1
1,2,3,4-oxatriazole rings count \| 0.0000 \| CC1Cc2cccn2C1
number of 1,2,3,5-oxatriazole rings \| 0.0000 \| CC1Cc2cccn2C1
number of 3h-1,2,3-dioxazole rings \| 0.0000 \| CC1Cc2cccn2C1
1,2,4-dioxazole rings count \| 0.0000 \| CC1Cc2cccn2C1
number of 1,3,2-dioxazole rings \| 0.0000 \| CC1Cc2cccn2C1
number of 1,3,4-dioxazole rings \| 0.0000 \| CC1Cc2cccn2C1

End of preview. Expand in Data Studio

ACE-Mol-Pretrain

This collection is pre-trained data used to pre-train ACE-Mol and ACE-Mol-light.

Cite

@article{prastalo2026learning,
  title={Beyond Learning on Molecules by Weakly Supervising on Molecules},
  author={Gordan Prastalo and Kevin Maik Jablonka},
  journal={arXiv preprint arXiv:2602.04696},
  year={2026}
}