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

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

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Band Gap of Atomically Precise Graphene Nanoribbons as a Function of Ribbon Length and Termination

Shedding Light on the Basis Set Dependence of the Minnesota Functionals: Differences Between Plane Waves, Slater Functions, and Gaussians

Atom-density representations for machine learning

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

Predicting polymorphism in molecular crystals using orientational entropy

Universal noise in continuous transport measurements of interacting fermions

Atomic-scale structure of the glassy Ge2Sb2Te5 phase change material: A quantitative assessment via first-principles molecular dynamics

Exact diagonalization of SU( N ) Heisenberg and Affleck-Kennedy-Lieb-Tasaki chains using the full SU( N ) symmetry

Impact of dispersion forces on the atomic structure of a prototypical network-forming disordered system: The case of liquid GeSe2

Energetics and thermodynamics of α-iron from first-principles and machine-learning potentials