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Michele Parrinello

2 accepted papers

2024

From Biased to Unbiased Dynamics: An Infinitesimal Generator Approach

NeurIPS 2024poster

We investigate learning the eigenfunctions of evolution operators for time-reversal invariant stochastic processes, a prime example being the Langevin equation used in molecular dynamics. Many physical or chemical processes described by this equation involve transitions between metastable states sep…

2023

Transfer learning for atomistic simulations using GNNs and kernel mean embeddings

NeurIPS 2023poster

Interatomic potentials learned using machine learning methods have been successfully applied to atomistic simulations. However, accurate models require large training datasets, while generating reference calculations is computationally demanding. To bypass this difficulty, we propose a transfer lea…