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chemprop

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chemprop

Message Passing Neural Networks for Molecule Property Prediction

chemprop_benchmark

Chemprop benchmarking scripts and data for v1

chemprop-workshop-acs-fall2023

Notebooks and datasets for ACS Fall 2023 CATL workshop

Jupyter Notebook

chemprop-v1-old-branches

Old branches based on old versions of Chemprop prior to v2.0.0