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Reinforcement learning (RL) provides a principled framework for decision-making in partially observable environments, which can be modeled as Markov decision processes and compactly represented through dynamic decision Bayesian networks.…

Quantum Physics · Physics 2025-07-25 Gilberto Cunha , Alexandra Ramôa , André Sequeira , Michael de Oliveira , Luís Barbosa

Reinforcement Learning (RL) has demonstrated state-of-the-art results in a number of autonomous system applications, however many of the underlying algorithms rely on black-box predictions. This results in poor explainability of the…

Machine Learning · Computer Science 2019-11-27 Matt Benatan , Edward O. Pyzer-Knapp

Modelling human function learning has been the subject of in-tense research in cognitive sciences. The topic is relevant in black-box optimization where information about the objective and/or constraints is not available and must be learned…

Computers and Society · Computer Science 2020-03-10 Antonio Candelieri , Riccardo Perego , Ilaria Giordani , Andrea Ponti , Francesco Archetti

Prompt learning has emerged as an effective technique for fine-tuning large-scale foundation models for downstream tasks. However, conventional prompt learning methods are prone to overfitting and can struggle with out-of-distribution…

Science and Engineering applications are typically associated with expensive optimization problems to identify optimal design solutions and states of the system of interest. Bayesian optimization and active learning compute surrogate models…

Machine Learning · Computer Science 2024-07-09 Francesco Di Fiore , Michela Nardelli , Laura Mainini

Active learning is able to reduce the amount of labelling effort by using a machine learning model to query the user for specific inputs. While there are many papers on new active learning techniques, these techniques rarely satisfy the…

Machine Learning · Computer Science 2020-06-18 Parmida Atighehchian , Frédéric Branchaud-Charron , Alexandre Lacoste

We address the robot grasp optimization problem of unknown objects considering uncertainty in the input space. Grasping unknown objects can be achieved by using a trial and error exploration strategy. Bayesian optimization is a sample…

Robotics · Computer Science 2016-03-08 José Nogueira , Ruben Martinez-Cantin , Alexandre Bernardino , Lorenzo Jamone

Efficient optimization of molecules with targeted properties remains a significant challenge due to the vast size and discrete nature of chemical compound space. Conventional machine-learning-based optimization approaches typically require…

Chemical Physics · Physics 2026-03-04 Yun-Wen Mao , Roman V. Krems

This paper presents a PAC-Bayes framework for learning controllers for unknown stochastic linear discrete-time systems, where the system parameters are drawn from a fixed but unknown distribution. We derive a data-dependent high probability…

Optimization and Control · Mathematics 2026-05-22 Yujia Luo , Ye Pu , Jonathan H. Manton , Jingge Zhu

We introduce implicit Bayesian neural networks, a simple and scalable approach for uncertainty representation in deep learning. Standard Bayesian approach to deep learning requires the impractical inference of the posterior distribution…

Machine Learning · Statistics 2020-10-27 Trung Trinh , Samuel Kaski , Markus Heinonen

We introduce a novel framework for the estimation of the posterior distribution over the weights of a neural network, based on a new probabilistic interpretation of adaptive optimisation algorithms such as AdaGrad and Adam. We demonstrate…

Machine Learning · Statistics 2020-07-21 Samuel Kessler , Arnold Salas , Vincent W. C. Tan , Stefan Zohren , Stephen Roberts

As the size of quantum devices continues to grow, the development of scalable methods to characterise and diagnose noise is becoming an increasingly important problem. Recent methods have shown how to efficiently estimate Hamiltonians in…

Quantum Physics · Physics 2019-12-18 Tim J. Evans , Robin Harper , Steven T. Flammia

Existing Bayesian Optimization (BO) methods typically balance exploration and exploitation to optimize costly objective functions. However, these methods often suffer from a significant one-step bias, which may lead to convergence towards…

Machine Learning · Computer Science 2025-10-23 Ruiyao Miao , Junren Xiao , Shiya Tsang , Hui Xiong , Yingnian Wu

The Predictive Associative Memory (PAM) framework posits that useful relationships often connect items that co-occur in shared contexts rather than items that appear similar in embedding space. A contrastive MLP trained on co-occurrence…

Machine Learning · Computer Science 2026-03-24 Jason Dury

We propose a new batch mode active learning algorithm designed for neural networks and large query batch sizes. The method, Discriminative Active Learning (DAL), poses active learning as a binary classification task, attempting to choose…

Machine Learning · Computer Science 2019-07-16 Daniel Gissin , Shai Shalev-Shwartz

Active learning (AL) aims to improve model performance within a fixed labeling budget by choosing the most informative data points to label. Existing AL focuses on the single-domain setting, where all data come from the same domain (e.g.,…

Machine Learning · Computer Science 2024-02-12 Guang-Yuan Hao , Hengguan Huang , Haotian Wang , Jie Gao , Hao Wang

Bayesian Neural Networks (BNNs) offer a principled and natural framework for proper uncertainty quantification in the context of deep learning. They address the typical challenges associated with conventional deep learning methods, such as…

Computation · Statistics 2024-11-13 Zahra Moslemi , Yang Meng , Shiwei Lan , Babak Shahbaba

We study the problem of actively learning a classifier with a low calibration error. One of the most popular Acquisition Functions (AFs) in pool-based Active Learning (AL) is querying by the model's uncertainty. However, we recognize that…

Machine Learning · Computer Science 2025-10-06 Ha Manh Bui , Iliana Maifeld-Carucci , Anqi Liu

Bayesian optimization has proven to be a highly effective methodology for the global optimization of unknown, expensive and multimodal functions. The ability to accurately model distributions over functions is critical to the effectiveness…

Machine Learning · Statistics 2014-06-13 Jasper Snoek , Kevin Swersky , Richard S. Zemel , Ryan P. Adams

Quantifying the impacts of air pollution on health and climate relies on key atmospheric particle properties such as toxicity and hygroscopicity. However, these properties typically require complex observational techniques or expensive…

Machine Learning · Computer Science 2026-02-13 Fei Jiang , Jiyang Xia , Junjie Yu , Mingfei Sun , Hugh Coe , David Topping , Dantong Liu , Zhenhui Jessie Li , Zhonghua Zheng