The graph limit of the minimizer of the Onsager-Machlup functional and its computation

The Onsager-Machlup (OM) functional is well known for characterizing the most probable transition path of a diffusion process with non-vanishing noise. However, it suffers from a notorious issue that the functional is unbounded below when the specified transition time T goes to infinity. This hinders the interpretation of the results obtained by minimizing the OM functional. We provide a new perspective on this issue. Under mild conditions, we show that although the infimum of the OM functional becomes unbounded when T goes to infinity, the sequence of minimizers does contain convergent subsequences on the space of curves. The graph limit of this minimizing subsequence is an extremal of the abbreviated action functional, which is related to the OM functional via the Maupertuis principle with an optimal energy. We further propose an energy-climbing geometric minimization algorithm (EGMA) which identifies the optimal energy and the graph limit of the transition path simultaneously. This algorithm is successfully applied to several typical examples in rare event studies. Some interesting comparisons with the Freidlin-Wentzell action functional are also made.

[1]  L. Rogers Stochastic differential equations and diffusion processes: Nobuyuki Ikeda and Shinzo Watanabe North-Holland, Amsterdam, 1981, xiv + 464 pages, Dfl.175.00 , 1982 .

[2]  A. M. Stuart,et al.  Γ-Limit for Transition Paths of Maximal Probability , 2011, 1101.3920.

[3]  Weiqing Ren,et al.  Adaptive minimum action method for the study of rare events. , 2008, The Journal of chemical physics.

[4]  E Weinan,et al.  Minimum action method for the study of rare events , 2004 .

[5]  Robert V. Kohn,et al.  The String Method as a Dynamical System , 2011, J. Nonlinear Sci..

[6]  H. Orland,et al.  Dominant pathways in protein folding. , 2005, Physical review letters.

[7]  Weinian Zhang,et al.  Differentiability of the conjugacy in the Hartman-Grobman Theorem , 2017 .

[8]  Hiroshi Fujisaki,et al.  Multiscale enhanced path sampling based on the Onsager-Machlup action: application to a model polymer. , 2013, The Journal of chemical physics.

[9]  R. Mañé,et al.  Lagrangian flows: The dynamics of globally minimizing orbits , 1997 .

[10]  Christof Schütte,et al.  Metastability and Markov State Models in Molecular Dynamics Modeling, Analysis , 2016 .

[11]  Andrew M. Stuart,et al.  Transition paths in molecules at finite temperature , 2010 .

[12]  Fangting Li,et al.  Constructing the Energy Landscape for Genetic Switching System Driven by Intrinsic Noise , 2014, PloS one.

[13]  A. Bovier,et al.  Metastability in reversible diffusion processes II. Precise asymptotics for small eigenvalues , 2005 .

[14]  W. E,et al.  Towards a Theory of Transition Paths , 2006 .

[15]  Eric Vanden-Eijnden,et al.  Simplified and improved string method for computing the minimum energy paths in barrier-crossing events. , 2007, The Journal of chemical physics.

[16]  E. Vanden-Eijnden,et al.  String method for the study of rare events , 2002, cond-mat/0205527.

[17]  Robert Graham,et al.  Path integral formulation of general diffusion processes , 1977 .

[18]  Robert S. Maier,et al.  A scaling theory of bifurcations in the symmetric weak-noise escape problem , 1996 .

[19]  Detlef Dürr,et al.  The Onsager-Machlup function as Lagrangian for the most probable path of a diffusion process , 1978 .

[20]  Ofer Zeitouni,et al.  On the Onsager-Machlup Functional of Diffusion Processes Around Non C2 Curves , 1989 .

[21]  池田 信行,et al.  Stochastic differential equations and diffusion processes , 1981 .

[22]  Takahiko Fujita,et al.  The Onsager-Machlup function for diffusion processes , 1982 .

[23]  B. Brooks,et al.  Finding Dominant Reaction Pathways via Global Optimization of Action , 2016, 1610.02652.

[24]  Jin Wang,et al.  Kinetic paths, time scale, and underlying landscapes: a path integral framework to study global natures of nonequilibrium systems and networks. , 2010, The Journal of chemical physics.

[25]  E. Vanden-Eijnden,et al.  The geometric minimum action method: A least action principle on the space of curves , 2008 .

[26]  Christoph Dellago,et al.  Efficient transition path sampling: Application to Lennard-Jones cluster rearrangements , 1998 .

[27]  C. Dafermos Hyberbolic Conservation Laws in Continuum Physics , 2000 .

[28]  Hiroshi Fujisaki,et al.  Onsager-Machlup action-based path sampling and its combination with replica exchange for diffusive and multiple pathways. , 2010, The Journal of chemical physics.

[29]  Y. Takahashi,et al.  The probability functionals (Onsager-machlup functions) of diffusion processes , 1981 .

[30]  G. Contreras,et al.  Lagrangian flows: The dynamics of globally minimizing orbits-II , 1997 .

[31]  Lars Onsager,et al.  Fluctuations and Irreversible Processes , 1953 .

[32]  P. Hänggi,et al.  Reaction-rate theory: fifty years after Kramers , 1990 .

[33]  V. Arnold Mathematical Methods of Classical Mechanics , 1974 .

[34]  Eric Vanden-Eijnden,et al.  Transition-path theory and path-finding algorithms for the study of rare events. , 2010, Annual review of physical chemistry.

[35]  Lei Zhang,et al.  Recent developments in computational modelling of nucleation in phase transformations , 2016 .

[36]  Xiaoliang Wan,et al.  An adaptive high-order minimum action method , 2011, J. Comput. Phys..

[37]  Andrew M. Stuart,et al.  MAP estimators for piecewise continuous inversion , 2015, 1509.03136.

[38]  A. Bovier,et al.  Metastability in Reversible Diffusion Processes I: Sharp Asymptotics for Capacities and Exit Times , 2004 .

[39]  S. Brendle,et al.  Calculus of Variations , 1927, Nature.

[40]  Tiejun Li,et al.  Construction of the landscape for multi-stable systems: Potential landscape, quasi-potential, A-type integral and beyond. , 2016, The Journal of chemical physics.