most citedTransferable Machine Learning Potential X-MACE for Excited States using Integrated DeepSets

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physics.comp-ph2025

Incorporating Long-Range Interactions via the Multipole Expansion into Ground and Excited-State Molecular Simulations

Rhyan Barrett, Johannes C. B. Dietschreit, Julia Westermayr

Simulating long-range interactions remains a significant challenge for molecular machine learning potentials due to the need to accurately capture interactions over large spatial r…