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The rapid evolution of artificial intelligence has led to expectations of transformative impact on science, yet current systems remain fundamentally limited in enabling genuine scientific discovery. This perspective contends that progress…

Artificial Intelligence · Computer Science 2025-12-16 Karthik Duraisamy

A parameterised Boolean equation system (PBES) is a set of equations that defines sets satisfying the equations as the least and/or greatest fixed-points. Thus this system is regarded as a declarative program defining predicates, where a…

Logic in Computer Science · Computer Science 2018-02-20 Yutaro Nagae , Masahiko Sakai

Chaos is a fundamental feature of many complex dynamical systems, including weather systems and fluid turbulence. These systems are inherently difficult to predict due to their extreme sensitivity to initial conditions. Many chaotic systems…

Systems and Control · Electrical Eng. & Systems 2025-12-02 Andrea Goertzen , Sunbochen Tang , Navid Azizan

The last decade has shown a tremendous success in solving various computer vision problems with the help of deep learning techniques. Lately, many works have demonstrated that learning-based approaches with suitable network architectures…

Machine Learning · Computer Science 2019-08-21 Michael Moeller , Thomas Möllenhoff , Daniel Cremers

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…

Machine Learning · Computer Science 2022-05-03 Zhijie Deng , Feng Zhou , Jianfei Chen , Guoqiang Wu , Jun Zhu

We use a formal correspondence between thermodynamics and inference, where the number of samples can be thought of as the inverse temperature, to study a quantity called ``learning capacity'' which is a measure of the effective…

Machine Learning · Computer Science 2024-10-22 Daiwei Chen , Wei-Kai Chang , Pratik Chaudhari

Bayesian Neural Networks (BNNs) offer a mathematically grounded framework to quantify the uncertainty of model predictions but come with a prohibitive computation cost for both training and inference. In this work, we show a novel network…

Machine Learning · Computer Science 2022-02-10 Duo Wang , Yiren Zhao , Ilia Shumailov , Robert Mullins

Bayesian inference is used to estimate continuous parameter values given measured data in many fields of science. The method relies on conditional probability densities to describe information about both data and parameters, yet the notion…

Methodology · Statistics 2025-03-25 Klaus Mosegaard , Andrew Curtis

Artificial intelligence can rapidly propose candidate phases and structures from X-ray diffraction (XRD), but these hypotheses often fail in downstream refinement because peak intensities cannot be stably assigned under severe overlap and…

Materials Science · Physics 2026-02-25 Bin Cao , Qian Zhang , Zhenjie Feng , Taolue Zhang , Jiaqiang Huang , Lu-Tao Weng , Tong-Yi Zhang

A standard objective in computer experiments is to approximate the behaviour of an unknown function on a compact domain from a few evaluations inside the domain. When little is known about the function, space-filling design is advisable:…

Statistics Theory · Mathematics 2018-09-03 Luc Pronzato , Anatoly Zhigljavsky

Beyond estimating parameters of interest from data, one of the key goals of statistical inference is to properly quantify uncertainty in these estimates. In Bayesian inference, this uncertainty is provided by the posterior distribution, the…

Machine Learning · Computer Science 2025-01-03 Daniela de Albuquerque , John Pearson

Bayesian inference and Gaussian processes are widely used in applications ranging from robotics and control to biological systems. Many of these applications are safety-critical and require a characterization of the uncertainty associated…

Machine Learning · Computer Science 2018-10-26 Luca Cardelli , Marta Kwiatkowska , Luca Laurenti , Andrea Patane

Biological systems commonly exhibit complex spatiotemporal patterns whose underlying generative mechanisms pose a significant analytical challenge. Traditional approaches to spatiodynamic inference rely on dimensionality reduction through…

Quantitative Methods · Quantitative Biology 2025-08-01 Jun Won Park , Kangyu Zhao , Sanket Rane

While deep learning-based classification is generally tackled using standardized approaches, a wide variety of techniques are employed for regression. In computer vision, one particularly popular such technique is that of confidence-based…

Machine Learning · Computer Science 2020-07-21 Fredrik K. Gustafsson , Martin Danelljan , Goutam Bhat , Thomas B. Schön

The traditional limitations of neural networks in reliably generalizing beyond the convex hulls of their training data present a significant problem for computational physics, in which one often wishes to solve PDEs in regimes far beyond…

Machine Learning · Computer Science 2026-02-17 Jonathan Gorard , Ammar Hakim , James Juno

Neural density estimators have proven remarkably powerful in performing efficient simulation-based Bayesian inference in various research domains. In particular, the BayesFlow framework uses a two-step approach to enable amortized parameter…

Methodology · Statistics 2022-11-10 Marvin Schmitt , Paul-Christian Bürkner , Ullrich Köthe , Stefan T. Radev

Complexity science offers a wide range of measures for quantifying unpredictability, structure, and information. Yet, a systematic conceptual organization of these measures is still missing. We present a unified framework that locates…

Machine Learning · Computer Science 2025-05-13 Nima Dehghani

Many physics and engineering applications demand Partial Differential Equations (PDE) property evaluations that are traditionally computed with resource-intensive high-fidelity numerical solvers. Data-driven surrogate models provide an…

Machine Learning · Computer Science 2023-12-18 Raphaël Pestourie , Youssef Mroueh , Chris Rackauckas , Payel Das , Steven G. Johnson

Bayesian method is capable of capturing real world uncertainties/incompleteness and properly addressing the over-fitting issue faced by deep neural networks. In recent years, Bayesian Neural Networks (BNNs) have drawn tremendous attentions…

Machine Learning · Computer Science 2020-05-11 Xiaotao Jia , Jianlei Yang , Runze Liu , Xueyan Wang , Sorin Dan Cotofana , Weisheng Zhao

Statistical inference can be seen as information processing involving input information and output information that updates belief about some unknown parameters. We consider the Bayesian framework for making inferences about dynamical…

Statistics Theory · Mathematics 2022-01-17 Artur O. Lopes , Silvia R. C. Lopes , Paulo Varandas