activity
20202026
most citedExcited state, non-adiabatic dynamics of large photoswitchable molecules using a chemically transferable machine learning potential

94 citations · 274 across the 10 of their papers we have counts for

collaborators
Showing 2023Show all

2 papers · 1 filter

physics.comp-ph2023★ 54 cited

Accurate Computation of Quantum Excited States with Neural Networks

David Pfau, Simon Axelrod, Halvard Sutterud +2

We present a variational Monte Carlo algorithm for estimating the lowest excited states of a quantum system which is a natural generalization of the estimation of ground states. Th…

physics.chem-ph2023

Mapping the space of photoswitchable ligands and photodruggable proteins with computational modeling

Simon Axelrod, Eugene Shakhnovich, Rafael Gómez-Bombarelli

Light-activated drugs are a promising way to localize biological activity and minimize side effects. However, their development is complicated by the numerous photophysical and bio…