1.chemprop / chemprop
Message Passing Neural Networks for Molecule Property Prediction
- machine-learning
- chemistry
- neural-networks
- drug-discovery
+177 stars
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6 repositories by Attention Score · May 10, 2026 – Nov 5, 2026 (UTC)
Message Passing Neural Networks for Molecule Property Prediction
WebGL accelerated JavaScript molecular graphics library
Multi-stage Riemannian flow matching for physically valid molecular docking, with GNINA scoring, PoseBusters filtering, CLI inference, and benchmarks.
The repository host gives no description.
Descriptor computation(chemistry) and (optional) storage for machine learning
ChemMine Tools: open source web framework for small molecule analysis