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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 48 11

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

    Code and analyses related to the ExaLearn drug design efforts

    Jupyter Notebook 12 4

  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. EXARL EXARL Public

    Scalable Framework for Reinforcement Learning

    Python 10 5

  5. ExaMol ExaMol Public

    Designing new molecules as fast as possible with AI and simulation

    Python 9 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

Repositories

Showing 10 of 33 repositories
  • colmena Public

    Library for steering campaigns of simulations on supercomputers

    exalearn/colmena’s past year of commit activity
    Python 48 Apache-2.0 11 28 0 Updated Sep 3, 2024
  • EXARL Public

    Scalable Framework for Reinforcement Learning

    exalearn/EXARL’s past year of commit activity
    Python 10 5 35 5 Updated May 20, 2024
  • quantum-chemistry-on-polaris Public

    Planning which codes to use to replace NWChem on Polaris

    exalearn/quantum-chemistry-on-polaris’s past year of commit activity
    Jupyter Notebook 1 0 1 1 Updated Mar 29, 2024
  • examol-redoxmers Public

    Designing new redoxmers with ExaMol

    exalearn/examol-redoxmers’s past year of commit activity
    Jupyter Notebook 0 MIT 3 1 0 Updated Jan 26, 2024
  • ExaMol Public

    Designing new molecules as fast as possible with AI and simulation

    exalearn/ExaMol’s past year of commit activity
    Python 9 MIT 5 21 2 Updated Jan 24, 2024
  • exachem-ase Public

    ASE calculator interface for ExaChem

    exalearn/exachem-ase’s past year of commit activity
    Python 1 MIT 0 0 0 Updated Jan 4, 2024
  • fast-finetuned-forcefields Public

    Toolkit for rapidly assembling forcefields on HPC

    exalearn/fast-finetuned-forcefields’s past year of commit activity
    Jupyter Notebook 3 MIT 2 5 1 Updated Aug 15, 2023
  • multi-site-campaigns Public

    Study of approaches for distributing scientific workflows across multiple computing sites

    exalearn/multi-site-campaigns’s past year of commit activity
    Jupyter Notebook 3 3 0 1 Updated Jun 14, 2023
  • nfp Public Forked from NREL/nfp

    Keras layers for end-to-end learning on molecular structure.

    exalearn/nfp’s past year of commit activity
    Python 0 28 0 0 Updated Mar 1, 2023
  • python-ttm Public

    Python interfaces to the Thole-type model (TTM) potential for water

    exalearn/python-ttm’s past year of commit activity
    Python 1 MIT 0 0 0 Updated Dec 19, 2022

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