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Accurate simulations of atomistic systems from first principles are limited by computational cost. In high-throughput settings, machine learning can reduce these costs significantly by accurately interpolating between reference…

Chemical Physics · Physics 2022-11-28 Haoyan Huo , Matthias Rupp

The signature kernel is a positive definite kernel for sequential data. It inherits theoretical guarantees from stochastic analysis, has efficient algorithms for computation, and shows strong empirical performance. In this short survey…

Probability · Mathematics 2023-05-09 Darrick Lee , Harald Oberhauser

This paper presents the mechanization of a process algebra for Mobile Ad hoc Networks and Wireless Mesh Networks, and the development of a compositional framework for proving invariant properties. Mechanizing the core process algebra in…

Logic in Computer Science · Computer Science 2014-07-15 Timothy Bourke , Robert J. van Glabbeek , Peter Höfner

Many signal processing and machine learning applications are built from evaluating a kernel on pairs of signals, e.g. to assess the similarity of an incoming query to a database of known signals. This nonlinear evaluation can be simplified…

Signal Processing · Electrical Eng. & Systems 2021-03-16 Vincent Schellekens , Laurent Jacques

Compositional generalization (the ability to respond correctly to novel combinations of familiar components) is thought to be a cornerstone of intelligent behavior. Compositionally structured (e.g. disentangled) representations support this…

Machine Learning · Computer Science 2025-04-09 Samuel Lippl , Kim Stachenfeld

The success of machine learning has resulted from its structured representation of data. Similar data have close internal representations as compressed codes for classification or emerged labels for clustering. We observe that the frequency…

Machine Learning · Computer Science 2022-04-13 Sungyeop Lee , Junghyo Jo

Regression tasks, notably in safety-critical domains, require proper uncertainty quantification, yet the literature remains largely classification-focused. In this light, we introduce a family of measures for total, aleatoric, and epistemic…

Machine Learning · Computer Science 2025-10-30 Christopher Bülte , Yusuf Sale , Gitta Kutyniok , Eyke Hüllermeier

We propose a method for feature selection that employs kernel-based measures of independence to find a subset of covariates that is maximally predictive of the response. Building on past work in kernel dimension reduction, we show how to…

Machine Learning · Statistics 2018-10-23 Jianbo Chen , Mitchell Stern , Martin J. Wainwright , Michael I. Jordan

In spatial statistics, kriging models are often designed using a stationary covariance structure; this translation-invariance produces models which have numerous favorable properties. This assumption can be limiting, though, in…

Computation · Statistics 2018-12-04 Michael McCourt , Gregory Fasshauer , David Kozak

We propose a deep learning approach for discovering kernels tailored to identifying clusters over sample data. Our neural network produces sample embeddings that are motivated by--and are at least as expressive as--spectral clustering. Our…

Machine Learning · Computer Science 2020-01-03 Chieh Wu , Zulqarnain Khan , Yale Chang , Stratis Ioannidis , Jennifer Dy

We introduce the first graph kernels for metric graphs via tropical algebraic geometry. In contrast to conventional graph kernels based on graph combinatorics such as nodes, edges, and subgraphs, our metric graph kernels are purely based on…

Machine Learning · Computer Science 2026-01-30 Yueqi Cao , Anthea Monod

Data sites selected from modeling high-dimensional problems often appear scattered in non-paternalistic ways. Except for sporadic clustering at some spots, they become relatively far apart as the dimension of the ambient space grows. These…

Numerical Analysis · Mathematics 2021-09-28 Shao-Bo Lin , Xiangyu Chang , Xingping Sun

Under covariate shift, training (source) data and testing (target) data differ in input space distribution, but share the same conditional label distribution. This poses a challenging machine learning task. Robust Bias-Aware (RBA)…

Machine Learning · Computer Science 2018-01-01 Anqi Liu , Rizal Fathony , Brian D. Ziebart

We review the basic properties of paired operators and their adjoints, the transposed paired operators, with particular reference to commutation relations, and we study the properties of their kernels, bringing out their similarities and…

Functional Analysis · Mathematics 2024-12-23 M. Cristina Câmara , Jonathan R. Partington

Generalization beyond a training dataset is a main goal of machine learning, but theoretical understanding of generalization remains an open problem for many models. The need for a new theory is exacerbated by recent observations in deep…

Machine Learning · Statistics 2022-02-08 Abdulkadir Canatar , Blake Bordelon , Cengiz Pehlevan

Recent studies utilize multiple kernel learning to deal with incomplete-data problem. In this study, we introduce new methods that do not only complete multiple incomplete kernel matrices simultaneously, but also allow control of the…

Machine Learning · Computer Science 2018-12-26 Rachelle Rivero , Tsuyoshi Kato

A well-recognized limitation of kernel learning is the requirement to handle a kernel matrix, whose size is quadratic in the number of training examples. Many methods have been proposed to reduce this computational cost, mostly by using a…

Machine Learning · Computer Science 2014-11-06 Nicolò Cesa-Bianchi , Yishay Mansour , Ohad Shamir

The fundamental goal of self-supervised learning (SSL) is to produce useful representations of data without access to any labels for classifying the data. Modern methods in SSL, which form representations based on known or constructed…

Machine Learning · Computer Science 2022-09-30 Bobak T. Kiani , Randall Balestriero , Yubei Chen , Seth Lloyd , Yann LeCun

Rotation invariance and translation invariance have great values in image recognition tasks. In this paper, we bring a new architecture in convolutional neural network (CNN) named cyclic convolutional layer to achieve rotation invariance in…

Computer Vision and Pattern Recognition · Computer Science 2017-06-20 Shiyuan Li

Positive definite operator-valued kernels generalize the well-known notion of reproducing kernels, and are naturally adapted to multi-output learning situations. This paper addresses the problem of learning a finite linear combination of…

Machine Learning · Statistics 2012-06-15 Hachem Kadri , Alain Rakotomamonjy , Francis Bach , Philippe Preux
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