相关论文: Data-driven path collective variables

Variational auto-encoder frameworks have demonstrated success in reducing complex nonlinear dynamics in molecular simulation to a single non-linear embedding. In this work, we illustrate how this non-linear latent embedding can be used as a…

We use local diffusion maps to assess the quality of two types of collective variables (CVs) for a recently published hydrogen combustion benchmark dataset~\cite{guan2022benchmark} that contains ab initio molecular dynamics trajectories and…

We propose a data-driven space-filling curve method for 2D and 3D visualization. Our flexible curve traverses the data elements in the spatial domain in a way that the resulting linearization better preserves features in space compared to…

Inferring the causal direction between two variables from their observation data is one of the most fundamental and challenging topics in data science. A causal direction inference algorithm maps the observation data into a binary value…

Variance reduction is a family of powerful mechanisms for stochastic optimization that appears to be helpful in many machine learning tasks. It is based on estimating the exact gradient with some recursive sequences. Previously, many papers…

This paper introduces an optimization problem (P) and a solution strategy to design variable-speed-limit controls for a highway that is subject to traffic congestion and uncertain vehicle arrival and departure. By employing a finite…

Particle- and agent-based systems are a ubiquitous modeling tool in many disciplines. We consider the fundamental problem of inferring interaction kernels from observations of agent-based dynamical systems given observations of…

We present a hybrid-driven trajectory prediction method based on group emotion. The data driven and model driven methods are combined to make a compromise between the controllability, generality, and efficiency of the method on the basis of…

Research on environmental risk modeling relies on numerous indicators to quantify the magnitude and frequency of extreme climate events, their ecological, economic, and social impacts, and the coping mechanisms that can reduce or mitigate…

Ren et al. recently introduced a method for aggregating multiple decision trees into a strong predictor by interpreting a path taken by a sample down each tree as a binary vector and performing linear regression on top of these vectors…

This paper considers the problem of kernel regression and classification with possibly unobservable response variables in the data, where the mechanism that causes the absence of information is unknown and can depend on both predictors and…

Many problems in machine learning involve calculating correspondences between sets of objects, such as point clouds or images. Discrete optimal transport provides a natural and successful approach to such tasks whenever the two sets of…

Enhanced sampling techniques such as umbrella sampling and metadynamics are now routinely used to provide information on how the thermodynamic potential, or free energy, depends on a small number of collective variables. The free energy…

Consider a convex function that is invariant under an group of transformations. If it has a minimizer, does it also have an invariant minimizer? Variants of this problem appear in nonparametric statistics and in a number of adjacent fields.…

There is a rich literature for modeling binary and polychotomous responses. However, existing methods are inadequate for handling combinatorial responses, where each response is an integer array under additional constraints. Such data are…

In this paper, we propose an approach to the distributed storage and fusion of data for collective perception in resource-limited robot swarms. We demonstrate our approach in a distributed semantic classification scenario. We consider a…

Quantum computing, with its potential to enhance various machine learning tasks, allows significant advancements in kernel calculation and model precision. Utilizing the one-class Support Vector Machine alongside a quantum kernel, known for…

Gradient boosting of regression trees is a competitive procedure for learning predictive models of continuous data that fits the data with an additive non-parametric model. The classic version of gradient boosting assumes that the data is…

In molecular dynamics simulations, rare events, such as protein folding, are typically studied using enhanced sampling techniques, most of which are based on the definition of a collective variable (CV) along which acceleration occurs.…

Unimodality constitutes a key property indicating grouping behavior of the data around a single mode of its density. We propose a method that partitions univariate data into unimodal subsets through recursive splitting around valley points…