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@exalearn

ExaLearn

ECP Exascale Machine Learning Project

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  1. colmena colmena Public

    Library for steering campaigns of simulations on supercomputers

    Python 54 12

  2. covid-drug-design covid-drug-design Public

    Code and analyses related to the ExaLearn drug design efforts

    Jupyter Notebook 12 3

  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. ExaMol ExaMol Public

    Designing new molecules as fast as possible with AI and simulation

    Python 12 6

  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

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