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1. torchdrug torchdrug Public

   A powerful and flexible machine learning platform for drug discovery

   Python 1.5k 211

2. ULTRA ULTRA Public

   A foundation model for knowledge graph reasoning

   Python 546 72

3. GMNN GMNN Public

   Graph Markov Neural Networks

   Python 410 101

4. GearNet GearNet Public

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

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5. NBFNet NBFNet Public

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

   Python 218 30

6. ConfGF ConfGF Public

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

   Python 169 38