GREYC's Chemistry dataset
ensicaen greyc LCMT


This page contains several archive or links towards various chemical databases of molecules. Each database concerns a specific problem (either classification or Regression).

Dataset # dataset mean size mean degree min size max size Stereoisomerism Problem type
PAH 94 20.7 2.4 10 28 No Classif.
MAO 68 18.4 2.1 11 27 No Classif.
PTC 416 14.4 2.1 2 64 No Classif.
AIDS 2000 15.7 2.1 2 95 No Classif.
Alkane 150 8.9 1.8 1 10 No Regression
Acyclic 185 8.2 1.8 3 11 No Regression
Chiral Acyclic 35 21.29 1.98 14 32 Yes Regression
Vitamin D 69 76.91 2.05 68 88 Yes Regression
ACE 32 52 2.04 52 52 Yes Classification
Steroid 64 75.11 2.08 57 94 Yes Regression
Monoterpens 382 10 No Classification
Description of the different chemical datasets provided by GREYC and LCMT laboratories.

Achiral Molecules

Chiral Molecules

References

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  16. Grenier, Pierre-Anthony, Brun, Luc & Villemin, Didier. Incorporating Molecule's Stereisomerism within the Machine Learning Framework. In Structural, Syntactic, and Statistical Pattern Recognition - Joint IAPR International Workshop, S+SSPR 2014, Joensuu, Finland, August 20-22, 2014. Proceedings , pages 12--21 2014 .
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  18. Grenier, Pierre-Anthony, Brun, Luc & Villemin, Didier. From bags to graphs of stereo subgraphs in order to predict molecule’s properties In Proceedings of GbR2015, to be published by LNCS.
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