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1. ReLeaSE ReLeaSE Public

   Deep Reinforcement Learning for de-novo Drug Design

   Jupyter Notebook 367 135

2. isayevlab/Auto3D_pkg isayevlab/Auto3D_pkg Public

   Auto3D generates low-energy conformers from SMILES/SDF

   Python 187 39

3. isayevlab/aimnetcentral isayevlab/aimnetcentral Public

   AIMNet2: Fast and accurate machine-learned interatomic potential for molecular dynamics simulations

   Python 63 26

4. isayevlab/pKa-ANI isayevlab/pKa-ANI Public

   Accurate prediction of protein pKa with representation learning

   Python 46 10

5. isayevlab/AIMNet-X2D isayevlab/AIMNet-X2D Public

   Scalable 2D GNN framework for molecular property prediction

   Python 12 1

6. isayevlab/CLEO isayevlab/CLEO Public

   Python 10 1