New models, better code reusage from rxnfp

rxn4chemistry / rxn_yields

Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc81d) and data augmentation strategies (https://doi.org/10.26434/chemrxiv.13286741).

https://rxn4chemistry.github.io/rxn_yields/

MIT License

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New models, better code reusage from rxnfp #1

Closed pschwllr closed 4 years ago

pschwllr commented 4 years ago

update to new models, use simpletransformers adapter from rxnfp (v0.0.7), fix order in Buchwald-Hartwig data set