1.chemprop / chemprop
Message Passing Neural Networks for Molecule Property Prediction
- machine-learning
- chemistry
- neural-networks
- drug-discovery
+44 stars
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5 repositories by Attention Score · Oct 7, 2026 – Nov 5, 2026 (UTC)
Message Passing Neural Networks for Molecule Property Prediction
WebGL accelerated JavaScript molecular graphics library
Descriptor computation(chemistry) and (optional) storage for machine learning
The repository host gives no description.
Multi-stage Riemannian flow matching for physically valid molecular docking, with GNINA scoring, PoseBusters filtering, CLI inference, and benchmarks.