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cond-mat.mtrl-sci2026
Benchmarking machine-learning interatomic potentials using classical force fields
Johannes Sandberg, Geneviève Dusson, Julien Lam
We propose a rational comparison between several well-known machine-learning interatomic potentials (linear atomic cluster expansion, the Behler-Parrinello high-dimensional neural…
math.OC2026
An algorithm for dynamical quantum optimal transport with applications to quantum chemistry
Genevieve Dusson, Virginie Ehrlacher, Etienne Obermeyer
Quantum optimal transport (QOT) is a rapidly developing field. Among the many formulations of this adaptation of classical optimal transport (OT) to spaces of density matrices, we…