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Progress in graph neural networks has grown rapidly in recent years, with many new developments in drug discovery, medical diagnosis, and recommender systems. While this progress is significant, many networks are `black boxes' with little…

Model correction is essential for reliable PDE learning when the governing physics is misspecified due to simplified assumptions or limited observations. In the machine learning literature, existing correction methods typically operate in…

We present a novel physics-constrained polynomial chaos expansion as a surrogate modeling method capable of performing both scientific machine learning (SciML) and uncertainty quantification (UQ) tasks. The proposed method possesses a…

Deep Ensemble (DE) is an effective alternative to Bayesian neural networks for uncertainty quantification in deep learning. The uncertainty of DE is usually conveyed by the functional inconsistency among the ensemble members, say, the…

Generative models and those with computationally intractable likelihoods are widely used to describe complex systems in the natural sciences, social sciences, and engineering. Fitting these models to data requires likelihood-free inference…

Nowadays, it is broadly recognized in the power system community that to meet the ever expanding energy sector's needs, it is no longer possible to rely solely on physics-based models and that reliable, timely and sustainable operation of…

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…

Generative models coupled with reinforcement learning (RL), such as REINVENT and PepINVENT, have emerged as a powerful framework for de novo molecular design. During the ideation process these generative frameworks utilize various…

By composing graphical models with deep learning architectures, we learn generative models with the strengths of both frameworks. The structured variational autoencoder (SVAE) inherits structure and interpretability from graphical models,…

Evaluation of per-sample uncertainty quantification from neural networks is essential for decision-making involving high-risk applications. A common approach is to use the predictive distribution from Bayesian or approximation models and…

The rapid integration of artificial intelligence (AI) into various industries has introduced new challenges in governance and regulation, particularly regarding the understanding of complex AI systems. A critical demand from decision-makers…

Probabilistic graphical models that encode an underlying Markov random field are fundamental building blocks of generative modeling to learn latent representations in modern multivariate data sets with complex dependency structures. Among…

Without any assumptions about data generation, multiple causal models may explain our observations equally well. To avoid selecting a single arbitrary model that could result in unsafe decisions if it does not match reality, it is therefore…

Deep learning models have achieved remarkable success in different areas of machine learning over the past decade; however, the size and complexity of these models make them difficult to understand. In an effort to make them more…

The quantification of uncertainties of computer simulations due to input parameter uncertainties is paramount to assess a model's credibility. For computationally expensive simulations, this is often feasible only via surrogate models that…

There is substantial interest in the use of machine learning (ML)-based techniques throughout the electronic computer-aided design (CAD) flow, particularly methods based on deep learning. However, while deep learning methods have achieved…

In the context of image classification, Concept Bottleneck Models (CBMs) first embed images into a set of human-understandable concepts, followed by an intrinsically interpretable classifier that predicts labels based on these intermediate…

Learning interpretable representations of data remains a central challenge in deep learning. When training a deep generative model, the observed data are often associated with certain categorical labels, and, in parallel with learning to…

As AI models grow more complex, explainability is essential for building trust, yet concept-based counterfactual methods still face a trade-off between expressivity and efficiency. Representing underlying concepts as atomic sets is fast but…

Recent advances in artificial intelligence have propelled the development of innovative computational materials modeling and design techniques. Generative deep learning models have been used for molecular representation, discovery, and…