Isayev Lab @ Carnegie Mellon

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1. pKa-ANI pKa-ANI Public

   Accurate prediction of protein pKa with representation learning

   Python 46 10

2. Auto3D_pkg Auto3D_pkg Public

   Auto3D generates low-energy conformers from SMILES/SDF

   Python 197 39

3. aimnetcentral aimnetcentral Public

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

   Python 113 32

4. RSE_Atlas RSE_Atlas Public

   Python 6

5. LoQI LoQI Public

   Forked from NVIDIA-BioNeMo/megalodon

   LoQI: Low Energy QM Informed Conformer Generation

   Python 66 9