Using Time Dependent Rate Analysis to Evaluate the Quality of Machine Learned Reaction Coordinates for Biasing and Computing Kinetics
Nicodemo Mazzaferro, Suemin Lee, Pilar Cossio, Pratyush Tiwary, Glen M. Hocky
This study evaluates the quality of machine learned reaction coordinates using the gamma metric and shows an inverse correlation with accelerated times.
The Journal of Physical Chemistry B · Oct 8, 2025Peer-reviewedBiophysics