Related papers: Unsupervised machine learning for supercooled liqu…

The dynamics of supercooled liquids slow down and become increasingly heterogeneous as they are cooled. Recently, local structural variables identified using machine learning, such as "softness", have emerged as predictors of local…

Few questions in condensed matter science have proven as difficult to unravel as the interplay between structure and dynamics in supercooled liquids and glasses. The conundrum: close to the glass transition, the dynamics slow down…

Using the information theory, this study provides insights into how the construction of latent space of autoencoder (AE) using deep neural network (DNN) training finds a smooth low-dimensional manifold in the stiff dynamical system. Our…

Time-lagged autoencoders (TAEs) have been proposed as a deep learning regression-based approach to the discovery of slow modes in dynamical systems. However, a rigorous analysis of nonlinear TAEs remains lacking. In this work, we discuss…

Variational autoencoders (VAEs) are widely used deep generative models capable of learning unsupervised latent representations of data. Such representations are often difficult to interpret or control. We consider the problem of…

Deep latent variable models, trained using variational autoencoders or generative adversarial networks, are now a key technique for representation learning of continuous structures. However, applying similar methods to discrete structures,…

Absence of sufficiently high-quality data often poses a key challenge in data-driven modeling of high-dimensional spatio-temporal dynamical systems. Koopman Autoencoders (KAEs) harness the expressivity of deep neural networks (DNNs), the…

We present an algorithm to learn the relevant latent variables of a large-scale discretized physical system and predict its time evolution using thermodynamically-consistent deep neural networks. Our method relies on sparse autoencoders,…

Efficient real-time solvers for forward and inverse problems are essential in engineering and science applications. Machine learning surrogate models have emerged as promising alternatives to traditional methods, offering substantially…

Variational autoencoders (VAEs) have been used extensively to discover low-dimensional latent factors governing neural activity and animal behavior. However, without careful model selection, the uncovered latent factors may reflect noise in…

Design of experiments (DOE) is playing an essential role in learning and improving a variety of objects and processes. The article discusses the application of unsupervised machine learning to support the pragmatic designs of complex…

High-dimensional data, particularly in the form of high-order tensors, presents a major challenge in self-supervised learning. While MLP-based autoencoders (AE) are commonly employed, their dependence on flattening operations exacerbates…

Often the analysis of time-dependent chemical and biophysical systems produces high-dimensional time-series data for which it can be difficult to interpret which individual features are most salient. While recent work from our group and…

We apply a recently developed unsupervised machine learning scheme for local atomic environments to characterize large-scale, disordered aggregates formed by sequence-defined macromolecules. This method provides new insight into the…

This work presents a data-driven framework for fast forward and inverse analysis in topology optimization (TO) by combining Rank Reduction Autoencoders (RRAEs) with neural latent-space mappings. The methodology targets the efficient…

With the increase of uncertain elements in power systems and extensive deployment of online monitoring devices, it is necessary to search a more real-time and robust voltage stability assessment method. This study, using PMU monitoring…

In this paper we propose Structuring AutoEncoders (SAE). SAEs are neural networks which learn a low dimensional representation of data which are additionally enriched with a desired structure in this low dimensional space. While traditional…

A data-driven framework is proposed towards the end of predictive modeling of complex spatio-temporal dynamics, leveraging nested non-linear manifolds. Three levels of neural networks are used, with the goal of predicting the future state…

Unsupervised learning is becoming more and more important recently. As one of its key components, the autoencoder (AE) aims to learn a latent feature representation of data which is more robust and discriminative. However, most AE based…

We propose an unsupervised learning methodology with descriptors based on Topological Data Analysis (TDA) concepts to describe the local structural properties of materials at the atomic scale. Based only on atomic positions and without a…