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We provide a definition and explicit expressions for $n$-body Gaussian Process (GP) kernels which can learn any interatomic interaction occurring in a physical system, up to $n$-body contributions, for any value of $n$. The series is…

Computational Physics · Physics 2018-05-30 Aldo Glielmo , Claudio Zeni , Alessandro De Vita

Recent research has shown the potential utility of Deep Gaussian Processes. These deep structures are probability distributions, designed through hierarchical construction, which are conditionally Gaussian. In this paper, the current…

Statistics Theory · Mathematics 2018-08-20 Matthew M. Dunlop , Mark A. Girolami , Andrew M. Stuart , Aretha L. Teckentrup

The Gaussian process (GP) is a widely used probabilistic machine learning method with implicit uncertainty characterization for stochastic function approximation, stochastic modeling, and analyzing real-world measurements of nonlinear…

Machine Learning · Statistics 2026-04-14 Mark D. Risser , Marcus M. Noack , Hengrui Luo , Ronald Pandolfi

Recent years have witnessed a hot wave of deep neural networks in various domains; however, it is not yet well understood theoretically. A theoretical characterization of deep neural networks should point out their approximation ability and…

Machine Learning · Computer Science 2022-10-28 Gao Zhang , Jin-Hui Wu , Shao-Qun Zhang

Developing machine learning enabled smart manufacturing is promising for composite structures assembly process. To improve production quality and efficiency of the assembly process, accurate predictive analysis on dimensional deviations and…

Machine Learning · Statistics 2020-11-24 Cheolhei Lee , Jianguo Wu , Wenjia Wang , Xiaowei Yue

A Bayes point machine is a single classifier that approximates the majority decision of an ensemble of classifiers. This paper observes that kernel interpolation is a Bayes point machine for Gaussian process classification. This observation…

Machine Learning · Computer Science 2022-01-31 Jeremy Bernstein , Alex Farhang , Yisong Yue

Theoretical results show that neural networks can be approximated by Gaussian processes in the infinite-width limit. However, for fully connected networks, it has been previously shown that for any fixed network width, $n$, the Gaussian…

Machine Learning · Statistics 2021-10-28 Mufan Bill Li , Mihai Nica , Daniel M. Roy

Applications of new techniques in machine learning are speeding up progress in research in various fields. In this work, we construct and evaluate a deep neural network (DNN) to be used within a Bayesian statistical framework as a faster…

Nuclear Theory · Physics 2024-10-14 Nicholas Cox , Xavier Grundler , Bao-An Li

From the classical and influential works of Neal (1996), it is known that the infinite width scaling limit of a Bayesian neural network with one hidden layer is a Gaussian process, when the network weights have bounded prior variance.…

Machine Learning · Statistics 2024-06-06 Jorge Loría , Anindya Bhadra

We introduce a framework and early results for massively scalable Gaussian processes (MSGP), significantly extending the KISS-GP approach of Wilson and Nickisch (2015). The MSGP framework enables the use of Gaussian processes (GPs) on…

Machine Learning · Computer Science 2015-11-06 Andrew Gordon Wilson , Christoph Dann , Hannes Nickisch

Characterizing how neural network depth, width, and dataset size jointly impact model quality is a central problem in deep learning theory. We give here a complete solution in the special case of linear networks with output dimension one…

Machine Learning · Statistics 2023-05-16 Boris Hanin , Alexander Zlokapa

Despite recent advances in automated machine learning, model selection is still a complex and computationally intensive process. For Gaussian processes (GPs), selecting the kernel is a crucial task, often done manually by the expert.…

Machine Learning · Computer Science 2022-10-24 Matthias Bitzer , Mona Meister , Christoph Zimmer

A simple, flexible approach to creating expressive priors in Gaussian process (GP) models makes new kernels from a combination of basic kernels, e.g. summing a periodic and linear kernel can capture seasonal variation with a long term…

Machine Learning · Statistics 2019-07-01 Tim Pearce , Russell Tsuchida , Mohamed Zaki , Alexandra Brintrup , Andy Neely

A recent series of theoretical works showed that the dynamics of neural networks with a certain initialisation are well-captured by kernel methods. Concurrent empirical work demonstrated that kernel methods can come close to the performance…

Machine Learning · Computer Science 2021-06-11 Maria Refinetti , Sebastian Goldt , Florent Krzakala , Lenka Zdeborová

We investigate the convergence guarantee of two-layer neural network training with Gaussian randomly masked inputs. This scenario corresponds to Gaussian dropout at the input level, or noisy input training common in sensor networks,…

Machine Learning · Computer Science 2026-02-20 Afroditi Kolomvaki , Fangshuo Liao , Evan Dramko , Ziyun Guang , Anastasios Kyrillidis

The Gaussian kernel plays a central role in machine learning, uncertainty quantification and scattered data approximation, but has received relatively little attention from a numerical analysis standpoint. The basic problem of finding an…

Numerical Analysis · Mathematics 2021-04-02 Toni Karvonen , Chris J. Oates , Mark Girolami

Neural bandits have been shown to provide an efficient solution to practical sequential decision tasks that have nonlinear reward functions. The main contributor to that success is approximate Bayesian inference, which enables neural…

Machine Learning · Computer Science 2022-10-11 Michal Lisicki , Arash Afkanpour , Graham W. Taylor

While kernel methods and Graph Neural Networks offer complementary strengths, integrating the two has posed challenges in efficiency and scalability. The Graph Neural Tangent Kernel provides a theoretical bridge by interpreting GNNs through…

Machine Learning · Computer Science 2025-07-17 Lin Wang , Shijie Wang , Sirui Huang , Qing Li

Bayesian neural networks are theoretically well-understood only in the infinite-width limit, where Gaussian priors over network weights yield Gaussian priors over network outputs. Recent work has suggested that finite Bayesian networks may…

Machine Learning · Computer Science 2022-05-16 Jacob A. Zavatone-Veth , Cengiz Pehlevan

The composition of multiple Gaussian Processes as a Deep Gaussian Process (DGP) enables a deep probabilistic nonparametric approach to flexibly tackle complex machine learning problems with sound quantification of uncertainty. Existing…

Machine Learning · Statistics 2017-03-02 Kurt Cutajar , Edwin V. Bonilla , Pietro Michiardi , Maurizio Filippone
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