402 citations · 1.7k across the 26 of their papers we have counts for
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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…
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…
Decoding Energy Decomposition Analysis: Machine-Learned Insights on the Impact of the Density Functional on the Bonding Analysis
Toni Oestereich, Ralf Tonner-Zech, Julia Westermayr
The concept of chemical bonding is a crucial aspect of chemistry that aids in understanding the complexity and reactivity of molecules and materials. However, the interpretation of…