Popular repositories Loading

1. colmena colmena Public

   Library for steering campaigns of simulations on supercomputers

   Python 58 13

2. ExaMol ExaMol Public

   Designing new molecules as fast as possible with AI and simulation

   Python 13 8

3. molecular-graph-descriptors 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 8

4. covid-drug-design covid-drug-design Public

   Code and analyses related to the ExaLearn drug design efforts

   Jupyter Notebook 11 3

5. EXARL EXARL Public

   Scalable Framework for Reinforcement Learning

   Python 10 5

6. hydronet 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