Papers › Learning Collective Variables from Time-lagged Generation
Learning Collective Variables from Time-lagged Generation
Seonghyun Park, Kiyoung Seong, Soojung Yang, Rafael Gómez-Bombarelli, Sungsoo Ahn
Rare events such as state transitions are difficult to observe directly with molecular dynamics simulations due to long timescales. Enhanced sampling techniques overcome this by introducing biases along carefully chosen low-dimensional features, known as collective variables (CVs), which capture the slow degrees of freedom. Machine learning approaches (MLCVs) have automated CV discovery, but existing methods typically focus on discriminating meta-stable states without fully encoding the detailed dynamics essential for accurate sampling. We propose TLC, a framework that learns CVs directly from time-lagged conditions of a generative model. Instead of modeling the static Boltzmann distribution, TLC models a time-lagged conditional distribution yielding CVs to capture the slow dynamic behavior. We validate TLC on the Alanine Dipeptide system using two CV-based enhanced sampling tasks: (i) steered molecular dynamics (SMD) and (ii) on-the-fly probability enhanced sampling (OPES), demonstrating equal or superior performance compared to existing MLCV methods in both transition path sampling and state discrimination.
Code
Repository list and official/mentioned flags are the archive's, frozen 2025-07-28. Reachability, where shown, is from one Syntology probe window (2026-09-16 to 2026-09-18); repositories not probed show nothing. GitHub stars are not tracked.
Code Syntology ran Syntology
Not run by Syntology. Nothing on this page verifies that the listed code works.
Results from the paper archive 2025-07-28
No leaderboard rows for this paper in the archive.
Methods
Report a problem or propose a change · a person checks every report against the paper or source before anything changes; decisions are listed on /corrections