Pinned

1. pnnl/galas pnnl/galas Public

   Codebase for analyzing large atomistic simulation results using graph analytics

   Python 3

2. pnnl/Active-Sampling-for-Atomistic-Potentials pnnl/Active-Sampling-for-Atomistic-Potentials Public

   Python 6

3. exalearn/hydronet exalearn/hydronet Public

   HydroNet: Benchmark Tasks for Preserving Long-range Interactions and Structural Motifs in Predictive and Generative Models for Molecular Data, at the 34th Conference on Neural Information Processin…

   Jupyter Notebook 7 3

4. exalearn/molecular-graph-descriptors exalearn/molecular-graph-descriptors Public

   Codebase to accompany the paper A Look Inside the Black Box: Using Graph-Theoretical Descriptors to Interpret a Continuous-Filter Convolutional Neural Network (CF-CNN) trained on the Global and Loc…

   Python 12 7

5. ExactLigandConeAngles ExactLigandConeAngles Public

   Mathematica files to accompany the publication "Exact ligand cone angles" (2013) doi:10.1002/jcc.23217

   Mathematica 1

6. ExactLigandSolidAngles ExactLigandSolidAngles Public

   Mathematica files to accompany the publication "Exact Ligand Solid Angles" (2013) doi:10.1021/ct400426e

   Mathematica