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@compsciencelab

www.compscience.org

Computational Science Laboratory, Barcelona

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  1. torchmd torchmd Public

    Forked from torchmd/torchmd

    End-To-End Molecular Dynamics (MD) Engine using PyTorch

    Python 1

Repositories

Showing 10 of 27 repositories
  • mdCATH Public

    This repository houses all the scripts and notebooks utilized for generating, analyzing, and validating the mdCATH dataset. Some user examples are also available.

    compsciencelab/mdCATH’s past year of commit activity
    Jupyter Notebook 17 MIT 1 0 0 Updated Oct 3, 2024
  • amaro Public
    compsciencelab/amaro’s past year of commit activity
    Python 2 2 0 0 Updated Sep 20, 2024
  • ATM_benchmark Public

    Input files for the protein-ligand benchmark performed with the Alchemical Transfer Method (ATM)

    compsciencelab/ATM_benchmark’s past year of commit activity
    R 5 MIT 1 0 0 Updated Jun 5, 2024
  • PromptSMILES Public

    Scaffold decoration and fragment linking with chemical language models and RL

    compsciencelab/PromptSMILES’s past year of commit activity
    Python 24 Apache-2.0 4 1 0 Updated May 10, 2024
  • AToM-OpenMM Public Forked from Gallicchio-Lab/AToM-OpenMM

    OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method

    compsciencelab/AToM-OpenMM’s past year of commit activity
    Python 0 31 0 0 Updated Nov 29, 2023
  • torchmd-exp Public

    Implementation of Differentiable Molecular Simulations with torchMD.

    compsciencelab/torchmd-exp’s past year of commit activity
    Python 14 0 1 0 Updated Oct 9, 2023
  • pytorchrl Public
    compsciencelab/pytorchrl’s past year of commit activity
    Python 8 MIT 2 0 0 Updated Aug 28, 2023
  • openmm Public Forked from openmm/openmm

    OpenMM is a toolkit for molecular simulation using high performance GPU code.

    compsciencelab/openmm’s past year of commit activity
    C++ 0 526 0 0 Updated Apr 12, 2023
  • torchrl_examples Public

    Training examples using TorchRL repo

    compsciencelab/torchrl_examples’s past year of commit activity
    Python 7 2 0 2 Updated Feb 20, 2023
  • online-dt Public Forked from facebookresearch/online-dt

    Online Decision Transformer

    compsciencelab/online-dt’s past year of commit activity
    Python 0 32 0 0 Updated Feb 13, 2023
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