Letting atomic simulations learn from phase diagrams

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Mar 4, 2026 - 23:19

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Letting atomic simulations learn from phase diagrams

A new computational method allows modern atomic models to learn from experimental thermodynamic data, according to a University of Michigan Engineering and Université Paris-Saclay study published in Nature Communications. Leveraging a machine learning technique called score matching, the method expresses the thermodynamic free energy of atomic systems as a function of the underlying atomic interaction model, unlike standard schemes where the interaction model is fixed.