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chaidiscovery / chai-lab

Chai-1, SOTA model for biomolecular structure prediction

Python 1,860 259 Updated Dec 3, 2025

xbresson / CS5284_2024

NUS CS5284 Graph Machine Learning course, Xavier Bresson, 2024

Jupyter Notebook 80 10 Updated Nov 11, 2024

jacquesboitreaud / OptiMol

Optimization of binding affinities in chemical space for drug discovery

Python 35 12 Updated Jan 31, 2023