相关论文: Estimating time-correlation functions by sampling …

Sampling all possible transition paths between two 3D states of a molecular system has various applications ranging from catalyst design to drug discovery. Current approaches to sample transition paths use Markov chain Monte Carlo and rely…

Transferring information from observations of a dynamical system to estimate the fixed parameters and unobserved states of a system model can be formulated as the evaluation of a discrete time path integral in model state space. The…

Analysing stationary point databases to extract phenomenological rate constants can become time-consuming for systems with large potential energy barriers. In the present contribution we analyse several different approaches to this problem.…

We propose a modified power method for computing the subdominant eigenvalue $\lambda_2$ of a matrix or continuous operator. Here we focus on defining simple Monte Carlo methods for its application. The methods presented use random walkers…

Most offline reinforcement learning (RL) algorithms return a target policy maximizing a trade-off between (1) the expected performance gain over the behavior policy that collected the dataset, and (2) the risk stemming from the…

Reinforcement learning provides a mathematical framework for learning-based control, whose success largely depends on the amount of data it can utilize. The efficient utilization of historical trajectories obtained from previous policies is…

The reliability of a complex industrial system can rarely be assessed analytically. As system failure is often a rare event, crude Monte-Carlo methods are prohibitively expensive from a computational point of view. In order to reduce…

Minimum energy paths for transitions such as atomic and/or spin rearrangements in thermalized systems are the transition paths of largest statistical weight. Such paths are frequently calculated using the nudged elastic band method, where…

Assistive devices, such as exoskeletons and prostheses, have revolutionized the field of rehabilitation and mobility assistance. Efficiently detecting transitions between different activities, such as walking, stair ascending and…

Infrequent Metadynamics is a popular method to obtain the rates of long timescale processes from accelerated simulations. The inference procedure is based on rescaling the first-passage times of Metadynamics trajectories using a…

In this paper, we present a minimal torque and time variable trajectory optimization method for autonomous excavator considering the soil-tool interaction. The method formulates the excavation motion generation as a trajectory optimization…

Rare nonadiabatic reactions are a key component of many important molecular processes but are challenging to capture with direct dynamical simulations. In this paper, we combine our recently developed mapping approach to surface hopping…

In transportation, Weigh-in motion (WIM) stations, Electronic Toll Collection (ETC) systems, Closed-circuit Television (CCTV) are widely deployed to collect data at different locations. Vehicle re-identification, by matching the same…

Dynamic trajectories can be modeled with a Markov State Model (MSM). The reduction of continuous space coordinates to discretized coordinates can be done by statistical binning process. In addition to that, the transition probabilities can…

In this manuscript, we investigate importance sampling methods for rare-event simulation in diffusion processes. We show, from a large-deviation perspective, that the resulting importance sampling estimator is log-efficient. This connection…

We present a new computational approach, Action-CSA, to sample multiple reaction pathways with fixed initial and final states through global optimization of the Onsager-Machlup action using the conformational space annealing method. This…

State aggregation is a popular model reduction method rooted in optimal control. It reduces the complexity of engineering systems by mapping the system's states into a small number of meta-states. The choice of aggregation map often depends…

Correlation matrices are widely used to analyze the interdependence of variables in various real-world scenarios. Often, a perturbation in a few variables leads to mild differences in many correlation coefficients associated with these…

Several data-driven approaches based on information theory have been proposed for analyzing high-order interactions involving three or more components of a network system. Most of these methods are defined only in the time domain and rely…

In most sampling algorithms, including Hamiltonian Monte Carlo, transition rates between states correspond to the probability of making a transition in a single time step, and are constrained to be less than or equal to 1. We derive a…