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A core problem in machine learning is to learn expressive latent variables for model prediction on complex data that involves multiple sub-components in a flexible and interpretable fashion. Here, we develop an approach that improves…

Variational Autoencoders (VAE) are widely used for dimensionality reduction of large-scale tabular and image datasets, under the assumption of independence between data observations. In practice, however, datasets are often correlated, with…

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…

We propose a new descriptor for local atomic environments, to be used in combination with machine learning models for the construction of interatomic potentials. The Local Atomic Tensors Trainable Expansion (LATTE) allows for the efficient…

Molecular dynamics (MD) simulations are powerful tools for elucidating the macroscopic physical properties of materials from microscopic atomic behaviors. However, the massive, high-dimensional datasets generated by MD simulations pose a…

In recent years, many types of machine learning potentials (MLPs) have been introduced, which are able to represent high-dimensional potential-energy surfaces (PES) with close to first-principles accuracy. Most current MLPs rely on atomic…

The discovery of new materials is often constrained by the need for large labelled datasets or expensive simulations. In this study, we explore the use of Disentangling Autoencoders (DAEs) to learn compact and interpretable representations…

The variational autoencoder (VAE) is a popular, deep, latent-variable model (DLVM) due to its simple yet effective formulation for modeling the data distribution. Moreover, optimizing the VAE objective function is more manageable than other…

We develop Riemannian approaches to variational autoencoders (VAEs) for PDE-type ambient data with regularizing geometric latent dynamics, which we refer to as VAE-DLM, or VAEs with dynamical latent manifolds. We redevelop the VAE framework…

One way to improve the estimation of time varying channels is to incorporate knowledge of previous observations. In this context, Dynamical VAEs (DVAEs) build a promising deep learning (DL) framework which is well suited to learn the…

Variational autoencoders (VAEs) are powerful tools for learning latent representations of data used in a wide range of applications. In practice, VAEs usually require multiple training rounds to choose the amount of information the latent…

Machine-learning potentials (MLPs) for atomistic simulations are a promising alternative to conventional classical potentials. Current approaches rely on descriptors of the local atomic environment with dimensions that increase…

We introduce a Deep Kernel Learning Variational Autoencoder (VAE-DKL) framework that integrates the generative power of a Variational Autoencoder (VAE) with the predictive nature of Deep Kernel Learning (DKL). The VAE learns a latent…

Topology optimization enables the automated design of efficient structures by optimally distributing material within a defined domain. However, traditional gradient-based methods often scale poorly with increasing resolution and…

We show that unsupervised machine learning can be used to learn physical and chemical transformation pathways from the observational microscopic data, as demonstrated for atomically resolved images in Scanning Transmission Electron…

Owing to the advances in computational techniques and the increase in computational power, atomistic simulations of materials can simulate large systems with higher accuracy. Complex phenomena can be observed in such state-of-the-art…

In recent years, significant progress has been made in the development of machine learning potentials (MLPs) for atomistic simulations with applications in many fields from chemistry to materials science. While most current MLPs are based…

Latent Diffusion Models (LDMs) rely heavily on the compressed latent space provided by Variational Autoencoders (VAEs) for high-quality image generation. Recent studies have attempted to obtain generation-friendly VAEs by directly adopting…

A variational autoencoder (VAE) is a probabilistic machine learning framework for posterior inference that projects an input set of high-dimensional data to a lower-dimensional, latent space. The latent space learned with a VAE offers…

Liquid metals (LM) are embedded in an elastomer matrix to obtain soft composites with unique thermal, dielectric, and mechanical properties. They have applications in soft robotics, biomedical engineering, and wearable electronics. By…