相关论文: Gaussian Process Molecule Property Prediction with…

The design of molecules and materials with tailored properties is challenging, as candidate molecules must satisfy multiple competing requirements that are often difficult to measure or compute. While molecular structures, produced through…

Designing fluorescent small molecules with tailored optical and physicochemical properties requires navigating vast, underexplored chemical space while satisfying multiple objectives and constraints. Conventional generate-score-screen…

A functional risk curve gives the probability of an undesirable event as a function of the value of a critical parameter of a considered physical system. In several applicative situations, this curve is built using phenomenological…

Gaussian Processes (GPs), as a nonparametric learning method, offer flexible modeling capabilities and calibrated uncertainty quantification for function approximations. Additionally, GPs support online learning by efficiently incorporating…

We propose a new variational inference algorithm for learning in Gaussian Process State-Space Models (GPSSMs). Our algorithm enables learning of unstable and partially observable systems, where previous algorithms fail. Our main algorithmic…

The aim of this paper is to develop novel quantum algorithms for Gaussian process quadrature methods. Gaussian process quadratures are numerical integration methods where Gaussian processes are used as functional priors for the integrands…

Engineers widely use Gaussian process regression framework to construct surrogate models aimed to replace computationally expensive physical models while exploring design space. Thanks to Gaussian process properties we can use both samples…

We present a novel Kalman filter for spatiotemporal systems called the numerical Gaussian process Kalman filter (GPKF). Numerical Gaussian processes have recently been introduced as a physics informed machine learning method for simulating…

Accurate prediction of polymer properties is essential for materials design, but remains challenging due to data scarcity, diverse polymer representations, and the lack of systematic evaluation across modelling choices. Here, we present…

Choosing a proper set of kernel functions is an important problem in learning Gaussian Process (GP) models since each kernel structure has different model complexity and data fitness. Recently, automatic kernel composition methods provide…

Machine learning (ML) models for predicting gas permeability through polymers have traditionally relied on experimental data. While these models exhibit robustness within familiar chemical domains, reliability wanes when applied to new…

Predicting pedestrian movements remains a complex and persistent challenge in robot navigation research. We must evaluate several factors to achieve accurate predictions, such as pedestrian interactions, the environment, crowd density, and…

The ability to predict future states is crucial to informed decision-making while interacting with dynamic environments. With cameras providing a prevalent and information-rich sensing modality, the problem of predicting future states from…

Generative modeling provides a powerful framework for learning data distributions. These models initially relied on probabilistic methods such as Gaussian Processes (GP) for uncertainty-aware predictions and shifted towards larger trainable…

Density modeling is notoriously difficult for high dimensional data. One approach to the problem is to search for a lower dimensional manifold which captures the main characteristics of the data. Recently, the Gaussian Process Latent…

Large-scale Gaussian process models are becoming increasingly important and widely used in many areas, such as, computer experiments, stochastic optimization via simulation, and machine learning using Gaussian processes. The standard…

Gaussian process latent variable models (GPLVMs) are a versatile family of unsupervised learning models commonly used for dimensionality reduction. However, common challenges in modeling data with GPLVMs include inadequate kernel…

Credible forecasting and representation learning of dynamical systems are of ever-increasing importance for reliable decision-making. To that end, we propose a family of Gaussian processes (GP) for dynamical systems with linear…

Gaussian process are a widely-used statistical tool for conducting non-parametric inference in applied sciences, with many computational packages available to fit to data and predict future observations. We study the use of the Greta…

We present ChemXploreML, a modular desktop application designed for machine learning-based molecular property prediction. The framework's flexible architecture allows integration of any molecular embedding technique with modern machine…