TY - JOUR
T1 - Perspective
T2 - Maximum caliber is a general variational principle for dynamical systems
AU - Dixit, Purushottam D.
AU - Wagoner, Jason
AU - Weistuch, Corey
AU - Presse, Steve
AU - Ghosh, Kingshuk
AU - Dill, Ken A.
N1 - Funding Information:
K.D. appreciates support from the National Science Foundation (Grant No. 1205881) and from the Laufer Center. S.P. acknowledges the support for an ARO grant from the Mechanical Sciences Division (No. 66548-EG for Complex Dynamics and Systems) and K.G. acknowledges support from the National Science Foundation (Grant No. 1149992), Research Corporation for Science Advancement, and PROF grant from the University of Denver.
Publisher Copyright:
© 2018 Author(s).
PY - 2018/1/7
Y1 - 2018/1/7
N2 - We review here Maximum Caliber (Max Cal), a general variational principle for inferring distributions of paths in dynamical processes and networks. Max Cal is to dynamical trajectories what the principle of maximum entropy is to equilibrium states or stationary populations. In Max Cal, you maximize a path entropy over all possible pathways, subject to dynamical constraints, in order to predict relative path weights. Many well-known relationships of non-equilibrium statistical physics - such as the Green-Kubo fluctuation-dissipation relations, Onsager's reciprocal relations, and Prigogine's minimum entropy production - are limited to near-equilibrium processes. Max Cal is more general. While it can readily derive these results under those limits, Max Cal is also applicable far from equilibrium. We give examples of Max Cal as a method of inference about trajectory distributions from limited data, finding reaction coordinates in bio-molecular simulations, and modeling the complex dynamics of non-thermal systems such as gene regulatory networks or the collective firing of neurons. We also survey its basis in principle and some limitations.
AB - We review here Maximum Caliber (Max Cal), a general variational principle for inferring distributions of paths in dynamical processes and networks. Max Cal is to dynamical trajectories what the principle of maximum entropy is to equilibrium states or stationary populations. In Max Cal, you maximize a path entropy over all possible pathways, subject to dynamical constraints, in order to predict relative path weights. Many well-known relationships of non-equilibrium statistical physics - such as the Green-Kubo fluctuation-dissipation relations, Onsager's reciprocal relations, and Prigogine's minimum entropy production - are limited to near-equilibrium processes. Max Cal is more general. While it can readily derive these results under those limits, Max Cal is also applicable far from equilibrium. We give examples of Max Cal as a method of inference about trajectory distributions from limited data, finding reaction coordinates in bio-molecular simulations, and modeling the complex dynamics of non-thermal systems such as gene regulatory networks or the collective firing of neurons. We also survey its basis in principle and some limitations.
UR - http://www.scopus.com/inward/record.url?scp=85040174833&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=85040174833&partnerID=8YFLogxK
U2 - 10.1063/1.5012990
DO - 10.1063/1.5012990
M3 - Article
C2 - 29306272
AN - SCOPUS:85040174833
SN - 0021-9606
VL - 148
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
IS - 1
M1 - 010901
ER -