Optimal control of molecular dynamics using Markov state models

DOI10.1007/s10107-012-0547-6zbMath1262.49036OpenAlexW2137522587MaRDI QIDQ715243

Christof Schütte, Stefanie Winkelmann, Carsten Hartmann

Publication date: 2 November 2012

Published in: Mathematical Programming. Series A. Series B (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1007/s10107-012-0547-6

zbMATH Keywords

optimal controlHamilton-Jacobi-Bellman equationergodic controlmolecular dynamicsMarkov state models

Mathematics Subject Classification ID

Discrete approximations in optimal control (49M25) Molecular, statistical, and kinetic theories in solid mechanics (74A25) Applications of continuous-time Markov processes on discrete state spaces (60J28)

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A sparse Markov chain approximation of LQ-type stochastic control problems. ⋮ Generative methods for sampling transition paths in molecular dynamics ⋮ Optimal control for sampling the transition path process and estimating rates ⋮ On a new class of score functions to estimate tail probabilities of some stochastic processes with adaptive multilevel splitting ⋮ Partial differential equations and stochastic methods in molecular dynamics ⋮ Optimal control of multiscale systems using reduced-order models ⋮ Variational approach to rare event simulation using least-squares regression ⋮ Pseudospectral methods and iterative solvers for optimization problems from multiscale particle dynamics ⋮ Approximative Policy Iteration for Exit Time Feedback Control Problems Driven by Stochastic Differential Equations using Tensor Train Format

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