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Bayesian methods in machine learning, such as Gaussian processes, have great advantages com-pared to other techniques. In particular, they provide estimates of the uncertainty associated with a prediction. Extending the Bayesian approach to…

Quantum Physics · Physics 2019-05-20 Zhikuan Zhao , Alejandro Pozas-Kerstjens , Patrick Rebentrost , Peter Wittek

We propose a new class of Bayesian neural networks (BNNs) that can be trained using noisy data of variable fidelity, and we apply them to learn function approximations as well as to solve inverse problems based on partial differential…

Machine Learning · Computer Science 2021-06-02 Xuhui Meng , Hessam Babaee , George Em Karniadakis

Deep Gaussian Processes learn probabilistic data representations for supervised learning by cascading multiple Gaussian Processes. While this model family promises flexible predictive distributions, exact inference is not tractable.…

Machine Learning · Statistics 2020-10-23 Jakob Lindinger , David Reeb , Christoph Lippert , Barbara Rakitsch

Structural learning of Bayesian Networks (BNs) is a NP-hard problem, which is further complicated by many theoretical issues, such as the I-equivalence among different structures. In this work, we focus on a specific subclass of BNs, named…

Machine Learning · Computer Science 2018-10-24 Daniele Ramazzotti , Marco S. Nobile , Marco Antoniotti , Alex Graudenzi

Kernel models of potential energy surfaces (PES) for polyatomic molecules are often restricted by a specific choice of the kernel function. This can be avoided by optimizing the complexity of the kernel function. For regression problems…

Chemical Physics · Physics 2023-05-02 Jun Dai , Roman V. Krems

Gaussian Processes (GPs) are widely seen as the state-of-the-art surrogate models for Bayesian optimization (BO) due to their ability to model uncertainty and their performance on tasks where correlations are easily captured (such as those…

Machine Learning · Computer Science 2024-12-13 Paul Brunzema , Mikkel Jordahn , John Willes , Sebastian Trimpe , Jasper Snoek , James Harrison

Neural generative models can be used to learn complex probability distributions from data, to sample from them, and to produce probability density estimates. We propose a computational framework for developing neural generative models…

Machine Learning · Computer Science 2022-01-06 Alexander Ororbia , Daniel Kifer

Neural processes (NPs) aim to stochastically complete unseen data points based on a given context dataset. NPs essentially leverage a given dataset as a context representation to derive a suitable identifier for a novel task. To improve the…

Machine Learning · Computer Science 2022-04-13 Mingyu Kim , Kyeongryeol Go , Se-Young Yun

Deep-learning models such as Convolutional Neural Networks (CNN) and Long Short-Term Memory (LSTM) have been successfully used for process-mining tasks. They have achieved better performance for different predictive tasks than traditional…

Machine Learning · Computer Science 2021-05-04 Ishwar Venugopal , Jessica Töllich , Michael Fairbank , Ansgar Scherp

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

Bayesian neural networks (BNNs) have recently gained popularity due to their ability to quantify model uncertainty. However, specifying a prior for BNNs that captures relevant domain knowledge is often extremely challenging. In this work,…

Machine Learning · Computer Science 2024-02-22 Dylan Sam , Rattana Pukdee , Daniel P. Jeong , Yewon Byun , J. Zico Kolter

Recently, there has been an increasing interest in performing post-hoc uncertainty estimation about the predictions of pre-trained deep neural networks (DNNs). Given a pre-trained DNN via back-propagation, these methods enhance the original…

Machine Learning · Computer Science 2024-12-06 Luis A. Ortega , Simón Rodríguez-Santana , Daniel Hernández-Lobato

Deep Convolutional Neural Networks (DCNNs) are currently the method of choice both for generative, as well as for discriminative learning in computer vision and machine learning. The success of DCNNs can be attributed to the careful…

As Deep Learning continues to yield successful applications in Computer Vision, the ability to quantify all forms of uncertainty is a paramount requirement for its safe and reliable deployment in the real-world. In this work, we leverage…

Computer Vision and Pattern Recognition · Computer Science 2020-03-26 Eduardo D C Carvalho , Ronald Clark , Andrea Nicastro , Paul H J Kelly

We showed how to use trained neural networks to perform Bayesian reasoning in order to solve tasks outside their initial scope. Deep generative models provide prior knowledge, and classification/regression networks impose constraints. The…

Machine Learning · Computer Science 2021-06-02 Jakob Knollmüller , Torsten Enßlin

Bayesian neural networks provide a direct and natural way to extend standard deep neural networks to support probabilistic deep learning through the use of probabilistic layers that, traditionally, encode weight (and bias) uncertainty. In…

Machine Learning · Computer Science 2021-07-16 Daniel T. Chang

Generalization is essential for deep learning. In contrast to previous works claiming that Deep Neural Networks (DNNs) have an implicit regularization implemented by the stochastic gradient descent, we demonstrate explicitly Bayesian…

Machine Learning · Computer Science 2019-10-23 Xinjie Lan , Kenneth E. Barner

Probabilistic circuits (PCs) have gained prominence in recent years as a versatile framework for discussing probabilistic models that support tractable queries and are yet expressive enough to model complex probability distributions.…

Machine Learning · Computer Science 2024-03-12 Pedro Zuidberg Dos Martires

We propose a simple method that combines neural networks and Gaussian processes. The proposed method can estimate the uncertainty of outputs and flexibly adjust target functions where training data exist, which are advantages of Gaussian…

Machine Learning · Statistics 2017-07-20 Tomoharu Iwata , Zoubin Ghahramani

Probabilistic neural networks are typically modeled with independent weight priors, which do not capture weight correlations in the prior and do not provide a parsimonious interface to express properties in function space. A desirable class…

Machine Learning · Statistics 2020-02-12 Theofanis Karaletsos , Thang D. Bui