Fast, Modular, and Differentiable Framework for Machine Learning-Enhanced Molecular Simulations

• URL: http://arxiv.org/abs/2503.20541v1
• Date: Wed, 26 Mar 2025 13:39:10 GMT
• Title: Fast, Modular, and Differentiable Framework for Machine Learning-Enhanced Molecular Simulations
• Authors: Henrik Christiansen, Takashi Maruyama, Federico Errica, Viktor Zaverkin, Makoto Takamoto, Francesco Alesiani,
• Abstract summary: We present an end-to-end differentiable molecular simulation framework (DIMOS) for molecular dynamics and Monte Carlo simulations.<n>Thanks to its modularity, both classical and machine-learning-based approaches can be easily combined into a hybrid description of the system (ML/MM)<n>The superior performance and the high versatility is probed in different benchmarks and applications, with speed-up factors of up to $170times$.
• Score: 12.00988094580341
• License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
• Abstract: We present an end-to-end differentiable molecular simulation framework (DIMOS) for molecular dynamics and Monte Carlo simulations. DIMOS easily integrates machine-learning-based interatomic potentials and implements classical force fields including particle-mesh Ewald electrostatics. Thanks to its modularity, both classical and machine-learning-based approaches can be easily combined into a hybrid description of the system (ML/MM). By supporting key molecular dynamics features such as efficient neighborlists and constraint algorithms for larger time steps, the framework bridges the gap between hand-optimized simulation engines and the flexibility of a PyTorch implementation. The superior performance and the high versatility is probed in different benchmarks and applications, with speed-up factors of up to $170\times$. The advantage of differentiability is demonstrated by an end-to-end optimization of the proposal distribution in a Markov Chain Monte Carlo simulation based on Hamiltonian Monte Carlo. Using these optimized simulation parameters a $3\times$ acceleration is observed in comparison to ad-hoc chosen simulation parameters. The code is available at https://github.com/nec-research/DIMOS.

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