Pinned

1. MolCLR MolCLR Public

   Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.

   Python 228 54

2. iMolCLR iMolCLR Public

   Implementation of iMolCLR: "Improving Molecular Contrastive Learning via Faulty Negative Mitigation and Decomposed Fragment Contrast" in PyG.

   Python 13 2

3. Denoise-Pretrain-ML-Potential Denoise-Pretrain-ML-Potential Public

   Implementation of "Denoise Pretraining on Non-equilibrium Molecular Conformations for Accurate and Transferable Neural Potentials" in PyTorch.

   Python 11 4