ADicksonLab

Popular repositories Loading

1. wepy wepyPublic

   Weighted Ensemble simulation framework in Python

   Python 61 22

2. AGDIFF AGDIFFPublic

   Implementation of AGDIFF: Attention-Enhanced Diffusion for Molecular Geometry Prediction

   Python 21 1

3. CSNAnalysis CSNAnalysisPublic

   Tools for creating, analyzing and visualizing Conformation Space Networks

   Python 18 3

4. flexibletopology flexibletopologyPublic

   ML-based molecular representation models using PyTorch

   Python 16 3

5. OpenRXN OpenRXNPublic

   A free, open-source tool for modeling chemical reaction networks in Python

   Python 13 3

6. ml4md-jb ml4md-jbPublic

   Jupyter book and content for "Machine Learning for Molecular Dynamics" course

   Jupyter Notebook 13 3