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Mariana Rossi

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#machine learning Preprint Sep 2026

A strategic roadmap for an atomistic machine-learning ecosystem

Data-driven machine learning (ML) techniques have become an essential tool in many domains of science. Their application to atomistic simulations of matter is particularly widespread and impactful. This success is due largely to the existence of a well-developed and established physics-based modeling framework, ranging...

Jörg Behler, Michele Ceriotti, Cecilia Clementi et al. · 0 citations
Preprint Jul 2026

Dyna-Mat: End-to-end benchmarking of foundation machine learning interatomic potentials in finite-temperature ensembles

Dyna-Mat-v1.0 shows that end-to-end finite-temperature validation is essential for quantifying the predictive behaviour of foundation MLIPs, and provides a simple, scalable route for assessing them beyond static and harmonic benchmarks relevant to materials design.

Mikołaj J Gawkowski, Nongnuch Artrith, Silvia Bonfanti et al. · 1 citation

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