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Forcefields

Machine-Learning Forcefields

  • AceForce: next-generation Neural Network Potential (NNP) designed for Relative Binding Free Energy (RBFE) calculations in drug discovery
    Code

  • Espaloma-0.3.0: Espaloma is an Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm, a framework for end-to-end differentiable construction of molecular mechanics force fields using graph neural networks.
    Code Last Commit

    Publication JIF

Reviews

  • Crash testing machine learning force fields for molecules, materials, and interfaces: model analysis in the TEA Challenge 2023:

    Publication JIF