Learning the committor without collective variables.

Abstract

Here we introduce a graph neural network architecture built on geometric vector perceptrons to predict the committor function directly from atomic coordinates, bypassing the need for hand-crafted collective variables. The method offers atom-level interpretability, pinpointing the key atomic players in complex transitions without relying on prior assumptions. Applied across diverse molecular systems, the method accurately infers the committor function and highlights the importance of each heavy atom in the transition mechanism. It also yields precise estimates of the rate constants for the underlying processes. The proposed approach assists in understanding and modeling complex dynamics, by enabling collective-variable-free learning and automated identification of physically meaningful reaction coordinates of complex molecular processes.