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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

The last decade witnessed a growing interest in Bayesian learning. Yet, the technicality of the topic and the multitude of ingredients involved therein, besides the complexity of turning theory into practical implementations, limit the use…

Machine Learning · Statistics 2023-02-01 Martin Magris , Alexandros Iosifidis

This paper investigates the use of probabilistic neural networks (PNNs) to model aleatoric uncertainty, which refers to the inherent variability in the input-output relationships of a system, often characterized by unequal variance or…

Machine Learning · Statistics 2024-02-22 Farhad Pourkamali-Anaraki , Jamal F. Husseini , Scott E. Stapleton

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

Convolutional Neural Networks define an exceptionally powerful class of models, but are still limited by the lack of ability to be spatially invariant to the input data in a computationally and parameter efficient manner. In this work we…

Computer Vision and Pattern Recognition · Computer Science 2016-02-05 Max Jaderberg , Karen Simonyan , Andrew Zisserman , Koray Kavukcuoglu

We present a new family of exchangeable stochastic processes, the Functional Neural Processes (FNPs). FNPs model distributions over functions by learning a graph of dependencies on top of latent representations of the points in the given…

Machine Learning · Computer Science 2019-11-05 Christos Louizos , Xiahan Shi , Klamer Schutte , Max Welling

Deep learning has been the engine powering many successes of data science. However, the deep neural network (DNN), as the basic model of deep learning, is often excessively over-parameterized, causing many difficulties in training,…

Machine Learning · Statistics 2021-03-09 Yan Sun , Qifan Song , Faming Liang

Bayesian Neural Networks (BNNs) provide principled estimates of model and data uncertainty by encoding parameters as distributions. This makes them key enablers for reliable AI that can be deployed on safety critical edge systems. These…

Emerging Technologies · Computer Science 2024-11-13 Prabodh Katti , Bashir M. Al-Hashimi , Bipin Rajendran

Deep Bayesian neural networks (BNNs) are a powerful tool, though computationally demanding, to perform parameter estimation while jointly estimating uncertainty around predictions. BNNs are typically implemented using arbitrary…

Machine Learning · Computer Science 2020-05-12 Daniele Silvestro , Tobias Andermann

Neural networks have shown great predictive power when dealing with various unstructured data such as images and natural languages. The Bayesian neural network captures the uncertainty of prediction by putting a prior distribution for the…

Machine Learning · Statistics 2022-11-28 Kyeongwon Lee , Jaeyong Lee

Despite their theoretical appealingness, Bayesian neural networks (BNNs) are left behind in real-world adoption, mainly due to persistent concerns on their scalability, accessibility, and reliability. In this work, we develop the…

Machine Learning · Computer Science 2022-10-14 Zhijie Deng , Jun Zhu

This paper contributes to a development of randomized methods for neural networks. The proposed learner model is generated incrementally by stochastic configuration (SC) algorithms, termed as Stochastic Configuration Networks (SCNs). In…

Neural and Evolutionary Computing · Computer Science 2018-02-14 Dianhui Wang , Ming Li

Spatial Transformer Networks (STNs) estimate image transformations that can improve downstream tasks by `zooming in' on relevant regions in an image. However, STNs are hard to train and sensitive to mis-predictions of transformations. To…

Machine Learning · Computer Science 2022-06-16 Pola Schwöbel , Frederik Warburg , Martin Jørgensen , Kristoffer H. Madsen , Søren Hauberg

The standard approaches to neural network implementation yield powerful function approximation capabilities but are limited in their abilities to learn meta representations and reason probabilistic uncertainties in their predictions.…

Machine Learning · Computer Science 2023-10-05 Saurav Jha , Dong Gong , Xuesong Wang , Richard E. Turner , Lina Yao

Gaussian state space models have been used for decades as generative models of sequential data. They admit an intuitive probabilistic interpretation, have a simple functional form, and enjoy widespread adoption. We introduce a unified…

Machine Learning · Statistics 2016-12-06 Rahul G. Krishnan , Uri Shalit , David Sontag

Spiking Neural Networks (SNN) are models for "realistic" neuronal computation, which makes them somehow different in scope from "ordinary" deep-learning models widely used in AI platforms nowadays. SNNs focus on timed latency (and possibly…

Artificial Intelligence · Computer Science 2025-06-17 Zhen Yao , Elisabetta De Maria , Robert De Simone

We present a new method to approximate posterior probabilities of Bayesian Network using Deep Neural Network. Experiment results on several public Bayesian Network datasets shows that Deep Neural Network is capable of learning joint…

Machine Learning · Computer Science 2018-01-12 Jie Jia , Honggang Zhou , Yunchun Li

Bayesian inference has theoretical attractions as a principled framework for reasoning about beliefs. However, the motivations of Bayesian inference which claim it to be the only 'rational' kind of reasoning do not apply in practice. They…

Machine Learning · Statistics 2022-11-14 Sebastian Farquhar

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 sociality models provide a scalable and flexible alternative for network analysis, capturing degree heterogeneity through actor-specific parameters while mitigating the identifiability challenges of latent space models. This paper…

Methodology · Statistics 2025-03-20 Juan Sosa , Carlo Martínez
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