Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking
- diffusion-models
- docking
- binding
- computational-biology
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Biological foundation modeling from molecular to genome scale
Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models
- machine-learning
- generative-models
- drug-discovery
- benchmark
Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)
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This is a Pytorch implementation of the paper: Self-Supervised Graph Transformer on Large-Scale Molecular Data
Deep Reinforcement Learning for de-novo Drug Design
- deeplearning
- reinforcement-learning
- cheminformatics
- molecular-modeling
MolTrans: Molecular Interaction Transformer for Drug Target Interaction Prediction (Bioinformatics)
Multi-stage Riemannian flow matching for physically valid molecular docking, with GNINA scoring, PoseBusters filtering, CLI inference, and benchmarks.
- alphafold3
- docking
- drug-design
- drug-discovery