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physics.comp-ph2026
Equivariant Interatomic Potentials without Tensor Products
Thiago Reschützegger, Sarp Aykent, Gabriel Jacob Perin +5
Foundational machine-learned interatomic potentials have emerged as powerful tools for atomistic simulations, promising near first-principles accuracy across diverse chemical space…
physics.comp-ph2025
Force-Free Molecular Dynamics Through Autoregressive Equivariant Networks
Fabian L. Thiemann, Thiago Reschützegger, Massimiliano Esposito +3
Molecular dynamics (MD) simulations play a crucial role in scientific research. Yet their computational cost often limits the timescales and system sizes that can be explored. Most…