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Michele Ceriotti

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Michele Ceriotti

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Surface segregation in high-entropy alloys from alchemical machine learning

Thermal conductivity of Li 3 PS 4 solid electrolytes with ab initio accuracy

A data-driven interpretation of the stability of organic molecular crystals

Modeling high-entropy transition metal alloys with alchemical compression

Robustness of Local Predictions in Atomistic Machine Learning Models

Physics-Inspired Equivariant Descriptors of Nonbonded Interactions

Natural aging and vacancy trapping in Al-6xxx

Unified theory of atom-centered representations and message-passing machine-learning schemes

Local Kernel Regression and Neural Network Approaches to the Conformational Landscapes of Oligopeptides

Equivariant representations for molecular Hamiltonians and N-center atomic-scale properties