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The goal of most materials discovery is to discover materials that are superior to those currently known. Fundamentally, this is close to extrapolation, which is a weak point for most machine learning models that learn the probability…
Representing a manifold of very high-dimensional data with generative models has been shown to be computationally efficient in practice. However, this requires that the data manifold admits a global parameterization. In order to represent…
Materials informatics (MI), which uses artificial intelligence and data analysis techniques to improve the efficiency of materials development, is attracting increasing interest from industry. One of its main applications is the rapid…
Variational auto-encoders (VAEs) provide an attractive solution to image generation problem. However, they tend to produce blurred and over-smoothed images due to their dependence on pixel-wise reconstruction loss. This paper introduces a…
Finding amorphous polymers with higher thermal conductivity is important, as they are ubiquitous in heat transfer applications. With recent progress in material informatics, machine learning approaches have been increasingly adopted for…
Computing atomic-scale properties of chemically disordered materials requires an efficient exploration of their vast configuration space. Traditional approaches such as Monte Carlo or Special Quasirandom Structures either entail sampling an…
Variational autoencoders (VAEs) are deep probabilistic models that are used in scientific applications. Many works try to mitigate this problem from the probabilistic methods perspective by new inference techniques or training procedures.…
Physical imaging is a foundational characterization method in areas from condensed matter physics and chemistry to astronomy and spans length scales from atomic to universe. Images encapsulate crucial data regarding atomic bonding,…
Deep learning (DL) inverse techniques have increased the speed of artificial electromagnetic material (AEM) design and improved the quality of resulting devices. Many DL inverse techniques have succeeded on a number of AEM design tasks, but…
We extend variational autoencoders (VAEs) to collaborative filtering for implicit feedback. This non-linear probabilistic model enables us to go beyond the limited modeling capacity of linear factor models which still largely dominate…
Integrating physics models within machine learning models holds considerable promise toward learning robust models with improved interpretability and abilities to extrapolate. In this work, we focus on the integration of incomplete physics…
Variational autoencoders (VAE) represent a popular, flexible form of deep generative model that can be stochastically fit to samples from a given random process using an information-theoretic variational bound on the true underlying…
Variational autoencoders (VAE) often use Gaussian or category distribution to model the inference process. This puts a limit on variational learning because this simplified assumption does not match the true posterior distribution, which is…
Recently, autoencoders (AEs) have gained interest for creating parametric and invertible projections of multidimensional data. Parametric projections make it possible to embed new, unseen samples without recalculating the entire projection,…
Turbulent flow fields are characterized by extreme events that are statistically intermittent and carry a significant amount of energy and physical importance. To emulate these flows, we introduce the extreme variational Autoencoder (xVAE),…
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…
Learning the latent representation of data in unsupervised fashion is a very interesting process that provides relevant features for enhancing the performance of a classifier. For speech emotion recognition tasks, generating effective…
Variational autoencoders (VAEs) are one class of generative probabilistic latent-variable models designed for inference based on known data. We develop three variations on VAEs by introducing a second parameterized encoder/decoder pair and,…
A new form of variational autoencoder (VAE) is developed, in which the joint distribution of data and codes is considered in two (symmetric) forms: ($i$) from observed data fed through the encoder to yield codes, and ($ii$) from latent…
Electron and scanning probe microscopy produce vast amounts of data in the form of images or hyperspectral data, such as EELS or 4D STEM, that contain information on a wide range of structural, physical, and chemical properties of…