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-ph2025
Follow the MEP: Scalable Neural Representations for Minimum-Energy Path Discovery in Molecular Systems
Magnus Petersen, Gemma Roig, Roberto Covino
Characterizing conformational transitions in physical systems remains a fundamental challenge, as traditional sampling methods struggle with the high-dimensional nature of molecula…