Pinned Loading

1. DiffDock-DSMBind DiffDock-DSMBind Public

   Forked from gcorso/DiffDock

   Python

2. gmx-scripts gmx-scripts Public

   Scripts to run RBFE calculations in GROMACS

   Jupyter Notebook

3. lsh_similarity_search lsh_similarity_search Public

   Locality-sensitive hashing (LSH) Similary Search for Molecular Fingerprints

   Python

4. energy3nn energy3nn Public

   6.S966 (symm4ml) Final Project

   Jupyter Notebook

5. protlig protlig Public

   GNNs meet Attention

   Python

6. gnn gnn Public

   A Message Passing Neural Network (MPNN) to predict solvation free energies of small molecules

   Jupyter Notebook