Related papers: On Deriving Probabilistic Models for Adsorption En…

We present a Bayesian approach to identify optimal transformations that map model input points to low dimensional latent variables. The "projection" mapping consists of an orthonormal matrix that is considered a priori unknown and needs to…

This paper introduces deep Gaussian processes (DGPs) for geophysical parameter retrieval. Unlike the standard full GP model, the DGP accounts for complicated (modular, hierarchical) processes, provides an efficient solution that scales well…

Approach and landing accidents have resulted in a significant number of hull losses worldwide. Technologies (e.g., instrument landing system) and procedures (e.g., stabilized approach criteria) have been developed to reduce the risks. In…

A computational method based on the non-linear Gaussian process (GP), known as deep Gaussian processes (deep GPs) for uncertainty quantification & propagation in modelling of flow through heterogeneous porous media is presented. The method…

We present a two-stage Metropolis-Hastings algorithm for sampling probabilistic models, whose log-likelihood is computationally expensive to evaluate, by using a surrogate Gaussian Process (GP) model. The key feature of the approach, and…

Gaussian processes (GPs) are canonical as surrogates for computer experiments because they enjoy a degree of analytic tractability. But that breaks when the response surface is constrained, say to be monotonic. Here, we provide a mono-GP…

We introduce a class of scalable Bayesian hierarchical models for the analysis of massive geostatistical datasets. The underlying idea combines ideas on high-dimensional geostatistics by partitioning the spatial domain and modeling the…

Enabling resilient autonomous motion planning requires robust predictions of surrounding road users' future behavior. In response to this need and the associated challenges, we introduce our model titled MTP-GO. The model encodes the scene…

Multi-fidelity models are of great importance due to their capability of fusing information coming from different numerical simulations, surrogates, and sensors. We focus on the approximation of high-dimensional scalar functions with low…

Microscale energy transport processes are crucial in microelectronics, energy harvesting devices, and emerging quantum materials. To study these processes, methods that can probe transport with conveniently tunable length scales are highly…

Graph-structured data is a type of data to be obtained associated with a graph structure where vertices and edges describe some kind of data correlation. This paper proposes a regression method on graph-structured data, which is based on…

Density functional theory (DFT) underpins modern atomistic simulations of transition-metal surfaces. It can predict key properties linked to catalytic performance, such as adsorption energies and barrier heights, enabling new paradigms in…

Gaussian processes (GPs) provide a probabilistic nonparametric representation of functions in regression, classification, and other problems. Unfortunately, exact learning with GPs is intractable for large datasets. A variety of approximate…

A Moment Tensor Potential (MTP) has been developed for the Cu-Ag binary alloy and its accuracy, transferability, and thermodynamic fidelity evaluated. The model was trained on a diverse dataset encompassing solid, liquid, and interfacial…

We present the Gaussian process density sampler (GPDS), an exchangeable generative model for use in nonparametric Bayesian density estimation. Samples drawn from the GPDS are consistent with exact, independent samples from a distribution…

In this paper, we present a new implementation of the Multicomponent Potential Theory of Adsorption model. The proposed interpretation establishes a clear cut between parameters that depends on the adsorbent from those depending on the…

Data compression is a critical technology for large-scale plasma simulations. Storing complete particle information requires Terabyte-scale data storage, and analysis requires ad-hoc scalable post-processing tools. We propose a…

Gaussian processes (GPs) are Bayesian nonparametric models for function approximation with principled predictive uncertainty estimates. Deep Gaussian processes (DGPs) are multilayer generalizations of GPs that can represent complex marginal…

Machine learning of multi-dimensional potential energy surfaces, from purely ab initio datasets, has seen substantial progress in the past years. Gaussian processes, a popular regression method, have been very successful at producing…

Optimizing complex manufacturing processes often involves a trade-off between data accuracy and acquisition cost. High-fidelity data are accurate but limited, while low-fidelity data are abundant but often biased. Balancing these two…