[HTML][HTML] Learning forecasts of rare stratospheric transitions from short simulations

J Finkel, RJ Webber, EP Gerber… - Monthly Weather …, 2021 - journals.ametsoc.org
Rare events arising in nonlinear atmospheric dynamics remain hard to predict and attribute.
We address the problem of forecasting rare events in a prototypical example, sudden …

Committor functions via tensor networks

Y Chen, J Hoskins, Y Khoo, M Lindsey - Journal of Computational Physics, 2023 - Elsevier
We propose a novel approach for computing committor functions, which describe transitions
of a stochastic process between metastable states. The committor function satisfies a …

Variational deep learning of equilibrium transition path ensembles

AN Singh, DT Limmer - The Journal of Chemical Physics, 2023 - pubs.aip.org
We present a time-dependent variational method to learn the mechanisms of equilibrium
reactive processes and efficiently evaluate their rates within a transition path ensemble. This …

Predicting rare events using neural networks and short-trajectory data

J Strahan, J Finkel, AR Dinner, J Weare - Journal of computational physics, 2023 - Elsevier
Estimating the likelihood, timing, and nature of events is a major goal of modeling stochastic
dynamical systems. When the event is rare in comparison with the timescales of simulation …

Statistical Spatially Inhomogeneous Diffusion Inference

Y Ren, Y Lu, L Ying, GM Rotskoff - … of the AAAI Conference on Artificial …, 2024 - ojs.aaai.org
Inferring a diffusion equation from discretely observed measurements is a statistical
challenge of significant importance in a variety of fields, from single-molecule tracking in …

Inexact iterative numerical linear algebra for neural network-based spectral estimation and rare-event prediction

J Strahan, SC Guo, C Lorpaiboon, AR Dinner… - The Journal of …, 2023 - pubs.aip.org
Understanding dynamics in complex systems is challenging because there are many
degrees of freedom, and those that are most important for describing events of interest are …

On committor functions in milestoning

X Ji, R Wang, H Wang, W Liu - The Journal of Chemical Physics, 2023 - pubs.aip.org
As an optimal one-dimensional reaction coordinate, the committor function not only
describes the probability of a trajectory initiated at a phase space point first reaching the …

Committor guided estimates of molecular transition rates

AR Mitchell, GM Rotskoff - Journal of Chemical Theory and …, 2024 - ACS Publications
The probability that a configuration of a physical system reacts, or transitions from one
metastable state to another, is quantified by the committor function. This function contains …

[HTML][HTML] Supervised learning and the finite-temperature string method for computing committor functions and reaction rates

MR Hasyim, CH Batton, KK Mandadapu - The Journal of chemical …, 2022 - pubs.aip.org
A central object in the computational studies of rare events is the committor function. Though
costly to compute, the committor function encodes complete mechanistic information of the …

Accelerated Sampling of Rare Events using a Neural Network Bias Potential

X Hua, R Ahmad, J Blanchet, W Cai - arXiv preprint arXiv:2401.06936, 2024 - arxiv.org
In the field of computational physics and material science, the efficient sampling of rare
events occurring at atomic scale is crucial. It aids in understanding mechanisms behind a …