相关论文: A Deep Autoencoder Framework for Discovery of Meta…

Several enhanced sampling techniques rely on the definition of collective variables to effectively explore free energy landscapes. Existing variables that describe the progression along a reactive pathway offer an elegant solution but face…

Molecular dynamics is crucial for understanding molecular systems but its applicability is often limited by the vast timescales of rare events like protein folding. Enhanced sampling techniques overcome this by accelerating the simulation…

Variational autoencoders employ an encoding neural network to generate a probabilistic representation of a data set within a low-dimensional space of latent variables followed by a decoding stage that maps the latent variables back to the…

In modern day simulations of many-body systems much of the computational complexity is shifted to the identification of slowly changing molecular order parameters called collective variables (CV) or reaction coordinates. A vast array of…

Wide accessibility of imaging and profile sensors in modern industrial systems created an abundance of high-dimensional sensing variables. This led to a a growing interest in the research of high-dimensional process monitoring. However,…

In recent years, machine learning models, chiefly deep neural networks, have revealed suited to learn accurate energy-density functionals from data. However, problematic instabilities have been shown to occur in the search of ground-state…

While many phenomena in physics and engineering are formally high-dimensional, their long-time dynamics often live on a lower-dimensional manifold. The present work introduces an autoencoder framework that combines implicit regularization…

Protein function does not solely depend on structure but often relies on dynamical transitions between distinct conformations. Despite this fact, our ability to characterize or predict protein dynamics is substantially less developed…

We propose a deep generative Markov State Model (DeepGenMSM) learning framework for inference of metastable dynamical systems and prediction of trajectories. After unsupervised training on time series data, the model contains (i) a…

As deep Variational Auto-Encoder (VAE) frameworks become more widely used for modeling biomolecular simulation data, we emphasize the capability of the VAE architecture to concurrently maximize the timescale of the latent space while…

Well-Tempered Metadynamics (WTmetaD) is an efficient method to enhance the reconstruction of the free-energy surface of proteins. WTmetaD guarantees a faster convergence in the long time limit in comparison with the standard metadynamics.…

Physics-constrained data-driven computing is an emerging computational paradigm that allows simulation of complex materials directly based on material database and bypass the classical constitutive model construction. However, it remains…

We propose a new computationally efficient sampling scheme for Bayesian inference involving high dimensional probability distributions. Our method maps the original parameter space into a low-dimensional latent space, explores the latent…

Turbulent flows are chaotic and multi-scale dynamical systems, which have large numbers of degrees of freedom. Turbulent flows, however, can be modelled with a smaller number of degrees of freedom when using the appropriate coordinate…

Data-driven reduced-order models based on autoencoders generally lack interpretability compared to classical methods such as the proper orthogonal decomposition. More interpretability can be gained by disentangling the latent variables and…

Model reduction of high-dimensional dynamical systems alleviates computational burdens faced in various tasks from design optimization to model predictive control. One popular model reduction approach is based on projecting the governing…

Recent work suggests that some auto-encoder variants do a good job of capturing the local manifold structure of the unknown data generating density. This paper contributes to the mathematical understanding of this phenomenon and helps…

The framework of variational autoencoders allows us to efficiently learn deep latent-variable models, such that the model's marginal distribution over observed variables fits the data. Often, we're interested in going a step further, and…

Energy-based models (EBMs) have recently been successful in representing complex distributions of small images. However, sampling from them requires expensive Markov chain Monte Carlo (MCMC) iterations that mix slowly in high dimensional…

This work examines the conformational ensemble involved in $\beta$-hairpin folding by means of advanced molecular dynamics simulations and dimensionality reduction. A fully atomistic description of the protein and the surrounding solvent…