committor modeling 1drug discovery 1graph neural networks 1kinetics 1path sampling 1protein-ligand binding 1
From the 1 of 2 linked papers with an AI index.
2 papers
physics.chem-ph2026
Committors and Reaction Rates from Trial Functions That Violate the Boundary Conditions
Magnus Petersen, Simon Lichtinger, Roberto Covino
The committor is the optimal reaction coordinate for a rare transition: it pinpoints the transition state and fixes the rate, and it governs events from protein folding to crystal…
physics.chem-ph2026
Accelerated descriptor-free path sampling for protein-ligand binding kinetics
Simon M. Lichtinger, Roberto Covino
The paper introduces a descriptor‑free path‑sampling method that uses an equivariant graph neural network to model the committor and a static bias potential to accelerate convergen…