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Even though Bayesian neural networks offer a promising framework for modeling uncertainty, active learning and incorporating prior physical knowledge, few applications of them can be found in the context of interatomic force modeling. One…

Chemical Physics · Physics 2023-04-10 Tim Rensmeyer , Benjamin Craig , Denis Kramer , Oliver Niggemann

The topic of deep learning has seen a surge of interest in recent years both within and outside of the field of Statistics. Deep models leverage both nonlinearity and interaction effects to provide superior predictions in many cases when…

Methodology · Statistics 2020-09-18 Paul A. Parker , Scott H. Holan

Deep neural network ensembles are powerful tools for uncertainty quantification, which have recently been re-interpreted from a Bayesian perspective. However, current methods inadequately leverage second-order information of the loss…

Machine Learning · Statistics 2024-11-05 Klemens Flöge , Mohammed Abdul Moeed , Vincent Fortuin

We introduce a framework for efficient Markov Chain Monte Carlo (MCMC) algorithms targeting discrete-valued high-dimensional distributions, such as posterior distributions in Bayesian variable selection (BVS) problems. We show that many…

Computation · Statistics 2021-10-28 Xitong Liang , Samuel Livingstone , Jim Griffin

The Bayesian elastic net regression model is characterized by the regression coefficient prior distribution, the negative log density of which corresponds to the elastic net penalty function. While Markov chain Monte Carlo (MCMC) methods…

Computation · Statistics 2025-01-03 Christopher M. Hans , Ningyi Liu

In this paper, we address the challenge of Markov Chain Monte Carlo (MCMC) algorithms within the approximate Bayesian Computation (ABC) framework, which often get trapped in local optima due to their inherent local exploration mechanism. We…

Computation · Statistics 2025-12-16 Xuefei Cao , Shijia Wang , Yongdao Zhou

Deep learning has revolutionized the last decade, being at the forefront of extraordinary advances in a wide range of tasks including computer vision, natural language processing, and reinforcement learning, to name but a few. However, it…

Machine Learning · Computer Science 2024-01-24 Sebastian W. Ober

We propose a novel method for closed-form predictive distribution modeling with neural nets. In quantifying prediction uncertainty, we build on Evidential Deep Learning, which has been impactful as being both simple to implement and giving…

Machine Learning · Statistics 2021-01-22 Manuel Haussmann , Sebastian Gerwinn , Melih Kandemir

Due to the growing adoption of deep neural networks in many fields of science and engineering, modeling and estimating their uncertainties has become of primary importance. Despite the growing literature about uncertainty quantification in…

Machine Learning · Computer Science 2023-02-15 Brian Staber , Sébastien Da Veiga

Variational mean field approximations tend to struggle with contemporary overparametrized deep neural networks. Where a Bayesian treatment is usually associated with high-quality predictions and uncertainties, the practical reality has been…

We present a scalable approach to performing approximate fully Bayesian inference in generic state space models. The proposed method is an alternative to particle MCMC that provides fully Bayesian inference of both the dynamic latent states…

Machine Learning · Statistics 2019-02-13 Marcel Hirt , Petros Dellaportas

The unmatched ability of Deep Neural Networks in capturing complex patterns in large and noisy datasets is often associated with their large hypothesis space, and consequently to the vast amount of parameters that characterize model…

Machine Learning · Computer Science 2026-02-25 Enrico Ballini , Luca Muscarnera , Alessio Fumagalli , Anna Scotti , Francesco Regazzoni

Despite recent advances, sampling-based inference for Bayesian Neural Networks (BNNs) remains a significant challenge in probabilistic deep learning. While sampling-based approaches do not require a variational distribution assumption,…

Machine Learning · Computer Science 2025-02-11 Emanuel Sommer , Jakob Robnik , Giorgi Nozadze , Uros Seljak , David Rügamer

Compressing Deep Neural Network (DNN) models to alleviate the storage and computation requirements is essential for practical applications, especially for resource limited devices. Although capable of reducing a reasonable amount of model…

Machine Learning · Computer Science 2021-06-17 Sheng Lin , Wei Jiang , Wei Wang , Kaidi Xu , Yanzhi Wang , Shan Liu , Songnan Li

Modern deep models are often pretrained on large-scale data with missing labels using composite objectives, where the relative weights of multiple loss terms act as hyperparameters. Tuning these weights with random search or Bayesian…

Machine Learning · Computer Science 2026-05-11 Ivan Karpukhin , Andrey Savchenko

Neural network pruning is an important step in design process of efficient neural networks for edge devices with limited computational power. Pruning is a form of knowledge transfer from the weights of the original network to a smaller…

Computer Vision and Pattern Recognition · Computer Science 2018-12-19 Alexey Kruglov

Bayesian neural networks (BNNs) hold great promise as a flexible and principled solution to deal with uncertainty when learning from finite data. Among approaches to realize probabilistic inference in deep neural networks, variational Bayes…

Score-based algorithms that learn Bayesian Network (BN) structures provide solutions ranging from different levels of approximate learning to exact learning. Approximate solutions exist because exact learning is generally not applicable to…

Artificial Intelligence · Computer Science 2020-12-02 Zhigao Guo , Anthony C. Constantinou

Efficiently quantifying predictive uncertainty in medical images remains a challenge. While Bayesian neural networks (BNN) offer predictive uncertainty, they require substantial computational resources to train. Although Bayesian…

Computer Vision and Pattern Recognition · Computer Science 2024-11-21 Zeinab Abboud , Herve Lombaert , Samuel Kadoury

The horseshoe prior is frequently employed in Bayesian analysis of high-dimensional models, and has been shown to achieve minimax optimal risk properties when the truth is sparse. While optimization-based algorithms for the extremely…

Computation · Statistics 2018-10-16 James E. Johndrow , Paulo Orenstein , Anirban Bhattacharya