Optimising chemical reactions using machine learning
- chemistry
- machine-learning
- optimization
- bayesian-optimization
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Readings for "A Unified View of Relational Deep Learning for Drug Pair Scoring." (IJCAI 2022)
- ddi
- drug-synergy
- synergy-prediction
- deep-chemistry
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