相关论文: Unsupervised machine learning for supercooled liqu…

Large scale molecular dynamics simulations are used to investigate the structural and dynamical modifications of supercooled water when confined inside an hydrophilic nanopore. We then investigate the evolution of the auto-organization of…

Continuous dynamical systems are cornerstones of many scientific and engineering disciplines. While machine learning offers powerful tools to model these systems from trajectory data, challenges arise when these trajectories are captured as…

Recent advances in electron, scanning probe, optical, and chemical imaging and spectroscopy yield bespoke data sets containing the information of structure and functionality of complex systems. In many cases, the resulting data sets are…

Generative modeling and self-supervised learning have in recent years made great strides towards learning from data in a completely unsupervised way. There is still however an open area of investigation into guiding a neural network to…

Partial Differential Equations (PDEs) with high dimensionality are commonly encountered in computational physics and engineering. However, finding solutions for these PDEs can be computationally expensive, making model-order reduction…

A supervised machine learning (ML) based computational methodology for the design of particulate multifunctional composite materials with desired thermal conductivity (TC) is presented. The design variables are physical descriptors of the…

Data-driven fault diagnostics of safety-critical systems often faces the challenge of a complete lack of labeled data associated with faulty system conditions (i.e., fault types) at training time. Since an unknown number and nature of fault…

We develop data-driven methods for incorporating physical information for priors to learn parsimonious representations of nonlinear systems arising from parameterized PDEs and mechanics. Our approach is based on Variational Autoencoders…

The Variational Autoencoder (VAE) is a seminal approach in deep generative modeling with latent variables. Interpreting its reconstruction process as a nonlinear transformation of samples from the latent posterior distribution, we apply the…

Physics-based models often involve large systems of parametrized partial differential equations, where design parameters control various properties. However, high-fidelity simulations of such systems on large domains or with high grid…

Experimental data is often affected by uncontrolled variables that make analysis and interpretation difficult. For spatiotemporal systems, this problem is further exacerbated by their intricate dynamics. Modern machine learning methods are…

Autoencoders have been widely used for dimensional reduction and feature extraction. Various types of autoencoders have been proposed by introducing regularization terms. Most of these regularizations improve representation learning by…

The ultimate aim of the study is to explore the inverse design of porous metamaterials using a deep learning-based generative framework. Specifically, we develop a property-variational autoencoder (pVAE), a variational autoencoder (VAE)…

The expansiveness of compositional phase space is too vast to fully search using current theoretical tools for many emergent problems in condensed matter physics. The reliance on a deep chemical understanding is one method to identify local…

Despite advancements in Autoencoders (AEs) for tasks like dimensionality reduction, representation learning and data generation, they remain vulnerable to adversarial attacks. Variational Autoencoders (VAEs), with their probabilistic…

Sparse Autoencoders (SAEs) have been proposed as an unsupervised approach to learn a decomposition of a model's latent space. This enables useful applications such as steering - influencing the output of a model towards a desired concept -…

Understanding the physics of supercooled liquids near glassy transition remains one of the major challenges in condensed matter science. There has been long recognized that supercooled liquids have spatially dynamical heterogeneity whose…

Quantifying local structures in self-assembled systems is a central challenge in soft matter and materials science. When no a priori knowledge of the relevant structures is available, traditional order parameters often fall short.…

The confinement of energetic particles (EP) is crucial for an efficient heating of tokamak plasmas. Plasma instabilities such as Alfven Eigenmodes (AE) can redistribute the EP population making the plasma heating less effective, and leading…

Sparse autoencoders (SAEs) have been applied to large language models and protein language models, but not systematically to electronic health record (EHR) foundation models. We train TopK SAEs on FlatASCEND, a 14.5-million-parameter…