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1. torchdrug torchdrug Public

   A powerful and flexible machine learning platform for drug discovery

   Python 1.5k 205

2. ULTRA ULTRA Public

   A foundation model for knowledge graph reasoning

   Python 532 72

3. GMNN GMNN Public

   Graph Markov Neural Networks

   Python 409 100

4. GearNet GearNet Public

   GearNet and Geometric Pretraining Methods for Protein Structure Representation Learning, ICLR'2023 (https://arxiv.org/abs/2203.06125)

   Python 288 28

5. NBFNet NBFNet Public

   Official implementation of Neural Bellman-Ford Networks (NeurIPS 2021)

   Python 211 30

6. ConfGF ConfGF Public

   Implementation of Learning Gradient Fields for Molecular Conformation Generation (ICML 2021).

   Python 165 37