New HuggingFace MolNet finetuning script

seyonechithrananda / bert-loves-chemistry

bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.

MIT License

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Closed gabegrand closed 3 years ago

gabegrand commented 3 years ago

Adds a new script to do classification/regression finetuning and eval with HuggingFace models (no simpletransformers) on MolNet tasks.

Moves the old finetuning stuff into old_code
Adds a script to compute means and stds of RDKit descriptors on a .smi file, needed for MTR pretraining.
Adds a few more MolNet datasets to the directory