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Molecular structure has important applications in many fields. For example, some studies show that molecular spatial information can be used to achieve better prediction results when predicting molecular properties. However, traditional…

The prediction of upcoming events in industrial processes has been a long-standing research goal since it enables optimization of manufacturing parameters, planning of equipment maintenance and more importantly prediction and eventually…

A discontinuous Galerkin time-domain (DGTD) method based on dynamically adaptive Cartesian meshes (ACM) is developed for a full-wave analysis of electromagnetic fields in dispersive media. Hierarchical Cartesian grids offer simplicity close…

Molecular Dynamics (MD) simulation is a powerful tool for understanding the dynamics and structure of matter. Since the resolution of MD is atomic-scale, achieving long time-scale simulations with femtosecond integration is very expensive.…

A fundamental goal in network neuroscience is to understand how activity in one region drives activity elsewhere, a process referred to as effective connectivity. Here we propose to model this causal interaction using integro-differential…

Deep Gaussian processes (DGPs) are increasingly popular as predictive models in machine learning (ML) for their non-stationary flexibility and ability to cope with abrupt regime changes in training data. Here we explore DGPs as surrogates…

We introduce new Gaussian Process (GP) high-order approximations to linear operations that are frequently used in various numerical methods. Our method employs the kernel-based GP regression modeling, a non-parametric Bayesian approach to…

Gaussian processes (GPs) are used to make medical and scientific decisions, including in cardiac care and monitoring of atmospheric carbon dioxide levels. Notably, the choice of GP kernel is often somewhat arbitrary. In particular,…

Modern machine learning systems based on neural networks have shown great success in learning complex data patterns while being able to make good predictions on unseen data points. However, the limited interpretability of these systems…

The Material Point Method (MPM) has become a cornerstone of physics-based simulation, widely used in geomechanics and computer graphics for modeling phenomena such as granular flows, viscoelasticity, fracture mechanics, etc. Despite its…

In this paper, we propose CKGAN, a novel generative adversarial network (GAN) variant based on an integral probability metrics framework with characteristic kernel (CKIPM). CKIPM, as a distance between two probability distributions, is…

Topological data analysis (TDA) is an emerging mathematical concept for characterizing shapes in complex data. In TDA, persistence diagrams are widely recognized as a useful descriptor of data, and can distinguish robust and noisy…

Deep Gaussian process models typically employ discrete hierarchies, but recent advancements in differential Gaussian processes (DiffGPs) have extended these models to infinite depths. However, existing DiffGP approaches often overlook the…

We introduce a hybrid "Modified Genetic Algorithm-Multilevel Stochastic Gradient Descent" (MGA-MSGD) training algorithm that considerably improves accuracy and efficiency of solving 3D mechanical problems described, in strong-form, by PDEs…

Recently, Gaussian splatting has emerged as a robust technique for representing 3D scenes, enabling real-time rasterization and high-fidelity rendering. However, Gaussians' inherent radial symmetry and smoothness constraints limit their…

Multivariate conformal prediction requires nonconformity scores that compress residual vectors into scalars while preserving certain implicit geometric structure of the residual distribution. We introduce a Multivariate Kernel Score (MKS)…

We propose Dirichlet Process mixtures of Generalized Linear Models (DP-GLM), a new method of nonparametric regression that accommodates continuous and categorical inputs, and responses that can be modeled by a generalized linear model. We…

Scalable spatial GPs for massive datasets can be built via sparse Directed Acyclic Graphs (DAGs) where a small number of directed edges is sufficient to flexibly characterize spatial dependence. The DAG can be used to devise fast algorithms…

Deep Gaussian Processes (DGPs) combine the expressiveness of Deep Neural Networks (DNNs) with quantified uncertainty of Gaussian Processes (GPs). Expressive power and intractable inference both result from the non-Gaussian distribution over…

We introduce a kernel method for manifold alignment (KEMA) and domain adaptation that can match an arbitrary number of data sources without needing corresponding pairs, just few labeled examples in all domains. KEMA has interesting…