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The use of high-dimensional regression techniques from machine learning has significantly improved the quantitative accuracy of interatomic potentials. Atomic simulations can now plausibly target quantitative predictions in a variety of…

Materials Science · Physics 2025-03-04 Danny Perez , Aparna P. A. Subramanyam , Ivan Maliyov , Thomas D. Swinburne

One of the main theoretical challenges in learning dynamical systems from data is providing upper bounds on the generalization error, that is, the difference between the expected prediction error and the empirical prediction error measured…

Machine Learning · Computer Science 2024-05-22 Daniel Racz , Martin Gonzalez , Mihaly Petreczky , Andras Benczur , Balint Daroczy

Generalized Bayes posterior distributions are formed by putting a fractional power on the likelihood before combining with the prior via Bayes's formula. This fractional power, which is often viewed as a remedy for potential model…

Methodology · Statistics 2023-04-12 Pei-Shien Wu , Ryan Martin

We study generalized Bayesian inference under misspecification, i.e. when the model is 'wrong but useful'. Generalized Bayes equips the likelihood with a learning rate $\eta$. We show that for generalized linear models (GLMs),…

Statistics Theory · Mathematics 2021-06-01 Rianne de Heide , Alisa Kirichenko , Nishant Mehta , Peter Grünwald

Datasets are rarely a realistic approximation of the target population. Say, prevalence is misrepresented, image quality is above clinical standards, etc. This mismatch is known as sampling bias. Sampling biases are a major hindrance for…

In many research fields in artificial intelligence, it has been shown that deep neural networks are useful to estimate unknown functions on high dimensional input spaces. However, their generalization performance is not yet completely…

Machine Learning · Computer Science 2023-04-21 Shuya Nagayasu , Sumio Watanabe

Generalised Bayesian learning algorithms are increasingly popular in machine learning, due to their PAC generalisation properties and flexibility. The present paper aims at providing a self-contained survey on the resulting PAC-Bayes…

Machine Learning · Statistics 2020-02-06 Benjamin Guedj

When utilising PAC-Bayes theory for risk certification, it is usually necessary to estimate and bound the Gibbs risk of the PAC-Bayes posterior. Many works in the literature employ a method for this which requires a large number of passes…

Machine Learning · Computer Science 2022-10-21 Felix Biggs

Adversarial training tends to result in models that are less accurate on natural (unperturbed) examples compared to standard models. This can be attributed to either an algorithmic shortcoming or a fundamental property of the training data…

Machine Learning · Computer Science 2021-07-02 Alireza Mousavi Hosseini , Amir Mohammad Abouei , Mohammad Hossein Rohban

We present a method to improve the calibration of deep ensembles in the small training data regime in the presence of unlabeled data. Our approach is extremely simple to implement: given an unlabeled set, for each unlabeled data point, we…

Machine Learning · Computer Science 2023-10-05 Konstantinos Pitas , Julyan Arbel

In statistical learning theory, determining the sample complexity of realizable binary classification for VC classes was a long-standing open problem. The results of Simon and Hanneke established sharp upper bounds in this setting. However,…

Machine Learning · Computer Science 2023-04-19 Ishaq Aden-Ali , Yeshwanth Cherapanamjeri , Abhishek Shetty , Nikita Zhivotovskiy

The predict-then-optimize paradigm bridges online learning and contextual optimization in dynamic environments. Previous works have investigated the sequential updating of predictors using feedback from downstream decisions to minimize…

Optimization and Control · Mathematics 2025-11-26 Zhuojun Xie , Adam Abdin , Yiping Fang

We introduce a methodology for robust Bayesian estimation with robust divergence (e.g., density power divergence or {\gamma}-divergence), indexed by a single tuning parameter. It is well known that the posterior density induced by robust…

Methodology · Statistics 2022-07-04 Shouto Yonekura , Shonosuke Sugasawa

Classifiers based on probabilistic graphical models are very effective. In continuous domains, maximum likelihood is usually used to assess the predictions of those classifiers. When data is scarce, this can easily lead to overfitting. In…

Machine Learning · Computer Science 2013-08-29 Victor Bellon , Jesus Cerquides , Ivo Grosse

Standard Bayesian inference is known to be sensitive to model misspecification, leading to unreliable uncertainty quantification and poor predictive performance. However, finding generally applicable and computationally feasible methods for…

Methodology · Statistics 2020-07-31 Jonathan H. Huggins , Jeffrey W. Miller

We consider using an ensemble of binary classifiers for transductive prediction, when unlabeled test data are known in advance. We derive minimax optimal rules for confidence-rated prediction in this setting. By using PAC-Bayes analysis on…

Machine Learning · Computer Science 2015-01-19 Akshay Balsubramani , Yoav Freund

An agent is a misspecified Bayesian if she updates her belief using Bayes' rule given a subjective, possibly misspecified model of her signals. This paper shows that a belief sequence is consistent with misspecified Bayesian updating if and…

Theoretical Economics · Economics 2026-03-25 Pooya Molavi

Gaussian Processes (GPs) are a generic modelling tool for supervised learning. While they have been successfully applied on large datasets, their use in safety-critical applications is hindered by the lack of good performance guarantees. To…

Machine Learning · Statistics 2019-08-27 David Reeb , Andreas Doerr , Sebastian Gerwinn , Barbara Rakitsch

An important yet underexplored question in the PAC-Bayes literature is how much tightness we lose by restricting the posterior family to factorized Gaussian distributions when optimizing a PAC-Bayes bound. We investigate this issue by…

Machine Learning · Statistics 2023-11-01 Szilvia Ujváry , Gergely Flamich , Vincent Fortuin , José Miguel Hernández Lobato

This paper generalizes an important result from the PAC-Bayesian literature for binary classification to the case of ensemble methods for structured outputs. We prove a generic version of the \Cbound, an upper bound over the risk of models…

Machine Learning · Statistics 2015-06-16 François Laviolette , Emilie Morvant , Liva Ralaivola , Jean-Francis Roy