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physics.comp-ph2026
Hierarchical generative modeling for the design of multi-component systems
Rhyan Barrett, Robin Curth, Julia Westermayr
The functionality of catalysts, enzymes, and supramolecular assemblies emerges not from individual molecules alone, but from the subtle interplay between multiple components arrang…
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…