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Graph neural networks for molecular property prediction are frequently underspecified by data and fail to generalise to new scaffolds at test time. A potential solution is Bayesian learning, which can capture our uncertainty in the model…

Biomolecules · Quantitative Biology 2020-12-04 George Lamb , Brooks Paige

Bayesian network is a complete model for the variables and their relationships, it can be used to answer probabilistic queries about them. A Bayesian network can thus be considered a mechanism for automatically applying Bayes' theorem to…

Artificial Intelligence · Computer Science 2010-11-08 Jianguo Ding

Bayesian neural networks (BNNs) have received an increased interest in the last years. In BNNs, a complete posterior distribution of the unknown weight and bias parameters of the network is produced during the training stage. This…

Machine Learning · Computer Science 2023-04-14 Yunshi Huang , Emilie Chouzenoux , Victor Elvira , Jean-Christophe Pesquet

The key distinguishing property of a Bayesian approach is marginalization, rather than using a single setting of weights. Bayesian marginalization can particularly improve the accuracy and calibration of modern deep neural networks, which…

Machine Learning · Computer Science 2022-03-31 Andrew Gordon Wilson , Pavel Izmailov

Understanding the uncertainty of a neural network's (NN) predictions is essential for many purposes. The Bayesian framework provides a principled approach to this, however applying it to NNs is challenging due to large numbers of parameters…

Machine Learning · Statistics 2020-02-27 Tim Pearce , Felix Leibfried , Alexandra Brintrup , Mohamed Zaki , Andy Neely

With recent advancements in the development of artificial intelligence applications using theories and algorithms in machine learning, many accurate models can be created to train and predict on given datasets. With the realization of the…

Machine Learning · Computer Science 2024-03-29 Pei Xi , Lin

Bayesian estimation is a powerful theoretical paradigm for the operation of quantum sensors. However, the Bayesian method for statistical inference generally suffers from demanding calibration requirements that have so far restricted its…

Quantum Physics · Physics 2021-09-22 Samuel P. Nolan , Augusto Smerzi , Luca Pezzè

Machine learning provides algorithms that can learn from data and make inferences or predictions on data. Bayesian networks are a class of graphical models that allow to represent a collection of random variables and their condititional…

Artificial Intelligence · Computer Science 2019-01-08 Robert Leppert , Karl-Heinz Zimmermann

Conventional Bayesian Neural Networks (BNNs) are unable to leverage unlabelled data to improve their predictions. To overcome this limitation, we introduce Self-Supervised Bayesian Neural Networks, which use unlabelled data to learn models…

Machine Learning · Computer Science 2024-09-02 Mrinank Sharma , Tom Rainforth , Yee Whye Teh , Vincent Fortuin

Bayesian neural network models (BNN) have re-surged in recent years due to the advancement of scalable computations and its utility in solving complex prediction problems in a wide variety of applications. Despite the popularity and…

Machine Learning · Statistics 2020-11-20 Shrijita Bhattacharya , Zihuan Liu , Tapabrata Maiti

Neural networks are used extensively in classification problems in particle physics research. Since the training of neural networks can be viewed as a problem of inference, Bayesian learning of neural networks can provide more optimal and…

Data Analysis, Statistics and Probability · Physics 2007-07-09 Michael Pogwizd , Laura Jane Elgass , Pushpalatha C. Bhat

Learning Bayesian networks is often cast as an optimization problem, where the computational task is to find a structure that maximizes a statistically motivated score. By and large, existing learning tools address this optimization problem…

Machine Learning · Computer Science 2013-01-30 Nir Friedman , Iftach Nachman , Dana Pe'er

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

Machine Learning is becoming more prevalent in science and engineering, but many approaches do not provide meaningful uncertainty estimates and predictions may also violate known physical knowledge. We propose a Bayesian framework to embed…

Machine Learning · Computer Science 2026-04-29 Matthew Marsh , Benoît Chachuat , Antonio del Rio Chanona

Bayesian learning with Gaussian processes demonstrates encouraging regression and classification performances in solving computer vision tasks. However, Bayesian methods on 3D manifold-valued vision data, such as meshes and point clouds,…

Computer Vision and Pattern Recognition · Computer Science 2021-11-02 Yonghui Fan , Yalin Wang

A Bayesian network is a widely used probabilistic graphical model with applications in knowledge discovery and prediction. Learning a Bayesian network (BN) from data can be cast as an optimization problem using the well-known…

Artificial Intelligence · Computer Science 2020-09-01 Zhenyu A. Liao , Charupriya Sharma , James Cussens , Peter van Beek

Bayesian inference promises a framework for principled uncertainty quantification of neural network predictions. Barriers to adoption include the difficulty of fully characterizing posterior distributions on network parameters and the…

Machine Learning · Statistics 2025-01-22 Katharine Fisher , Youssef Marzouk

We present a novel approach for training deep neural networks in a Bayesian way. Classical, i.e. non-Bayesian, deep learning has two major drawbacks both originating from the fact that network parameters are considered to be deterministic.…

Machine Learning · Statistics 2019-03-11 Konstantin Posch , Jan Steinbrener , Jürgen Pilz

Bayesian learning is built on an assumption that the model space contains a true reflection of the data generating mechanism. This assumption is problematic, particularly in complex data environments. Here we present a Bayesian…

Machine Learning · Statistics 2018-11-05 S. P. Lyddon , S. G. Walker , C. C. Holmes

Understanding real-world dynamical phenomena remains a challenging task. Across various scientific disciplines, machine learning has advanced as the go-to technology to analyze nonlinear dynamical systems, identify patterns in big data, and…

Machine Learning · Computer Science 2022-12-07 Kevin Linka , Amelie Schafer , Xuhui Meng , Zongren Zou , George Em Karniadakis , Ellen Kuhl