Related papers: Coarse Grained Molecular Dynamics with Normalizing…

We present a new Monte Carlo Markov Chain algorithm for CMB analysis in the low signal-to-noise regime. This method builds on and complements the previously described CMB Gibbs sampler, and effectively solves the low signal-to-noise…

Graph convolutional networks (GCNs) are \emph{discriminative models} that directly model the class posterior $p(y|\mathbf{x})$ for semi-supervised classification of graph data. While being effective, as a representation learning approach,…

A strongly polynomial algorithm is given for the generalized flow maximization problem. It uses a new variant of the scaling technique, called continuous scaling. The main measure of progress is that within a strongly polynomial number of…

There has been recent interest in developing scalable Bayesian sampling methods such as stochastic gradient MCMC (SG-MCMC) and Stein variational gradient descent (SVGD) for big-data analysis. A standard SG-MCMC algorithm simulates samples…

Machine-learned coarse-grained (CG) models have the potential for simulating large molecular complexes beyond what is possible with atomistic molecular dynamics. However, training accurate CG models remains a challenge. A widely used…

We present an algorithm to sample stochastic differential equations conditioned on rather general constraints, including integral constraints, endpoint constraints, and stochastic integral constraints. The algorithm is a pathspace…

Boltzmann Generators have emerged as a promising machine learning tool for generating samples from equilibrium distributions of molecular systems using Normalizing Flows and importance weighting. Recently, Flow Matching has helped speed up…

Forecasting conditional stochastic nonlinear dynamical systems is a fundamental challenge repeatedly encountered across the biological and physical sciences. While flow-based models can impressively predict the temporal evolution of…

We describe a general scheme of derivation of the Vlasov-type equations for Markov evolutions of particle systems in continuum. This scheme is based on a proper scaling of corresponding Markov generators and has an algorithmic realization…

Over the last decades, various "non-linear" MCMC methods have arisen. While appealing for their convergence speed and efficiency, their practical implementation and theoretical study remain challenging. In this paper, we introduce a…

Data-based discovery of effective, coarse-grained (CG) models of high-dimensional dynamical systems presents a unique challenge in computational physics and particularly in the context of multiscale problems. The present paper offers a…

Atomistic or ab-initio molecular dynamics simulations are widely used to predict thermodynamics and kinetics and relate them to molecular structure. A common approach to go beyond the time- and length-scales accessible with such…

General circulation models (GCMs) typically have a grid size of 25--200 km. Parametrizations are used to represent diabatic processes such as radiative transfer and cloud microphysics and account for sub-grid-scale motions and variability.…

We present a dynamic coarse-graining technique that allows to simulate the mechanical unfolding of biomolecules or molecular complexes on experimentally relevant time scales. It is based on Markov state models (MSM), which we construct from…

We propose a unifying view of two different Bayesian inference algorithms, Stochastic Gradient Markov Chain Monte Carlo (SG-MCMC) and Stein Variational Gradient Descent (SVGD), leading to improved and efficient novel sampling schemes. We…

A deep-learning (DL) based methodology for automated extraction of BSIM-CMG compact model parameters from experimental gate capacitance vs gate voltage (Cgg-Vg) and drain current vs gate voltage (Id-Vg) measurements is proposed in this…

Enhanced sampling methods typically require predefined collective variables (CVs) that presuppose knowledge of reaction coordinates, restricting the discovery of unanticipated transition mechanisms or intermediates. Here, we show that a…

We present a variational renormalization group (RG) approach using a deep generative model based on normalizing flows. The model performs hierarchical change-of-variables transformations from the physical space to a latent space with…

Many recent Markov chain Monte Carlo (MCMC) samplers leverage continuous dynamics to define a transition kernel that efficiently explores a target distribution. In tandem, a focus has been on devising scalable variants that subsample the…

We put forward a measure based on Gaussian steering to quantify the non-Markovianity of continuous-variable (CV) Gaussian quantum channels. We employ the proposed measure to assess and compare the non-Markovianity of a quantum Brownian…