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Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space of chemical reactions using attention-based neural networks" (ht...
Created
2020-07-09
35 commits to master branch, last one 3 years ago
A graph neural network for the prediction of bond dissociation energies for molecules of any charge.
Created
2019-10-10
457 commits to master branch, last one about a year ago