ADicksonLab

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1. wepy wepy Public

   Weighted Ensemble simulation framework in Python

   Python 61 22

2. AGDIFF AGDIFF Public

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

   Python 21 1

3. CSNAnalysis CSNAnalysis Public

   Tools for creating, analyzing and visualizing Conformation Space Networks

   Python 18 3

4. flexibletopology flexibletopology Public

   ML-based molecular representation models using PyTorch

   Python 16 3

5. OpenRXN OpenRXN Public

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

   Python 13 3

6. ml4md-jb ml4md-jb Public

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

   Jupyter Notebook 13 3