4 papers · 1 filter
Rare Event Analysis via Stochastic Optimal Control
Yuanqi Du, Jiajun He, Dinghuai Zhang +2
Rare events such as conformational changes in biomolecules, phase transitions, and chemical reactions are central to the behavior of many physical systems, yet they are extremely d…
Free energy Estimation on Any State Space
Jiajun He, Zijing Ou, Francisco Vargas +4
Free energy estimation is a fundamental yet challenging problem, from physics to statistics. Classical approaches rely on thermodynamic transformations, ranging from direct estimat…
Accelerated Parallel Tempering via Neural Transports
Leo Zhang, Peter Potaptchik, Jiajun He +5
Markov Chain Monte Carlo (MCMC) algorithms are essential tools in computational statistics for sampling from unnormalised probability distributions, but can be fragile when targeti…
FEAT: Free energy Estimators with Adaptive Transport
Jiajun He, Yuanqi Du, Francisco Vargas +4
We present Free energy Estimators with Adaptive Transport (FEAT), a novel framework for free energy estimation -- a critical challenge across scientific domains. FEAT leverages lea…