79 citations · 110 across the 7 of their papers we have counts for
4 papers · 1 filter
Transferable excited-state dynamics enable screening of fluorescent protein chromophores
Rhyan Barrett, Sophia Wesely, Julia Westermayr
Transferable excited-state dynamics offer a route to efficient screening of photophysical behavior across molecular systems, but conventional nonadiabatic simulations remain prohib…
Transferable Machine Learning Potential X-MACE for Excited States using Integrated DeepSets
Rhyan Barrett, Christoph Ortner, Julia Westermayr
Conical intersections serve as critical gateways in photochemical reactions, enabling rapid nonradiative transitions between potential energy surfaces that underpin fundamental pro…
Reinforcement learning for traversing chemical structure space: Optimizing transition states and minimum energy paths of molecules
Rhyan Barrett, Julia Westermayr
In recent years, deep learning has made remarkable strides, surpassing human capabilities in tasks like strategy games, and it has found applications in complex domains, including…
High-throughput property-driven generative design of functional organic molecules
Julia Westermayr, Joe Gilkes, Rhyan Barrett +1
The design of molecules and materials with tailored properties is challenging, as candidate molecules must satisfy multiple competing requirements that are often difficult to measu…