A Machine-Learned Symbolic Committor for a Chemical Reaction: Retinal Isomerization

Kai Töpfer, Gianmarco Lazzeri, Vittoria Ossanna +4

The thermal cis-trans isomerization around the C${}_{13}$=C${}_{14}$ double bond of retinal is a prototypical high-barrier reaction whose mechanism hinges on subtle out-of-plane bendin…