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Michael John Willatt

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Michael John Willatt

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

Comment on "Manifolds of quasi-constant SOAP and ACSF fingerprints and the resulting failure to machine learn four-body interactions" [J. Chem. Phys. 156, 034302 (2022)]

Efficient implementation of atom-density representations

Machine-Learning of Atomic-Scale Properties Based on Physical Principles

Incompleteness of Atomic Structure Representations

Atom-density representations for machine learning

Fast and Accurate Uncertainty Estimation in Chemical Machine Learning

Path-integral dynamics of water using curvilinear centroids

Feature optimization for atomistic machine learning yields a data-driven construction of the periodic table of the elements

Approximating Matsubara dynamics using the planetary model: Tests on liquid water and ice