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We introduce a method combining variational autoencoders (VAEs) and deep metric learning to perform Bayesian optimisation (BO) over high-dimensional and structured input spaces. By adapting ideas from deep metric learning, we use label…

Bayesian optimisation (BO) is a standard approach for sample-efficient global optimisation of expensive black-box functions, yet its scalability to high dimensions remains challenging. Here, we investigate nonlinear dimensionality reduction…

Optimization and Control · Mathematics 2025-10-20 Luo Long , Coralia Cartis , Paz Fink Shustin

In robotics, deep learning (DL) methods are used more and more widely, but their general inability to provide reliable confidence estimates will ultimately lead to fragile and unreliable systems. This impedes the potential deployments of DL…

Robotics · Computer Science 2020-11-02 Matthias Humt , Jongseok Lee , Rudolph Triebel

Bayesian Optimization (BO) is a sample-efficient black-box optimizer commonly used in search spaces where hyperparameters are independent. However, in many practical AutoML scenarios, there will be dependencies among hyperparameters,…

Machine Learning · Computer Science 2025-01-28 Jiaxing Li , Wei Liu , Chao Xue , Yibing Zhan , Xiaoxing Wang , Weifeng Liu , Dacheng Tao

Bayesian optimization is widely employed for optimizing complex black-box functions but struggles with the curse of dimensionality. Random embedding, as a dimension reduction strategy, simplifies tasks that possess the effective dimension…

Machine Learning · Computer Science 2026-05-26 Hong Qian , Xiang Shu , Xiang Xia , Xuhui Liu , Yangde Fu , Bei Liang , Huibin Wang , Liang Dou

Accurately predicting the physical and chemical properties of materials remains one of the most challenging tasks in material design, and one effective strategy is to construct a reliable data set and use it for training a machine learning…

Materials Science · Physics 2021-12-30 Pin Chen , Jianwen Chen , Hui Yan , Qing Mo , Zexin Xu , Jinyu Liu , Wenqing Zhang , Yuedong Yang , Yutong Lu

Bayesian optimization (BO) is a powerful approach for seeking the global optimum of expensive black-box functions and has proven successful for fine tuning hyper-parameters of machine learning models. However, BO is practically limited to…

Machine Learning · Statistics 2020-09-28 Riccardo Moriconi , Marc P. Deisenroth , K. S. Sesh Kumar

In computer-aided diagnosis tools employed for skin cancer treatment and early diagnosis, skin lesion segmentation is important. However, achieving precise segmentation is challenging due to inherent variations in appearance, contrast,…

Computer Vision and Pattern Recognition · Computer Science 2024-09-10 Asim Naveed , Syed S. Naqvi , Tariq M. Khan , Shahzaib Iqbal , M. Yaqoob Wani , Haroon Ahmed Khan

This paper proposes a model learning Semi-parametric relationships in an Expert Bayesian Network (SEBN) with linear parameter and structure constraints. We use Gaussian Processes and a Horseshoe prior to introduce minimal nonlinear…

Machine Learning · Computer Science 2024-01-31 Yidou Weng , Finale Doshi-Velez

Personalizing ad load in large-scale social networks requires balancing user experience and conversions under operational constraints. Traditional primal-dual methods enforce constraints reliably but adapt slowly in dynamic environments,…

Social and Information Networks · Computer Science 2026-02-12 Aakash Mishra , Qi Xu , Zhigang Hua , Keyu Nie , Vishwanath Sangale , Vishal Vaingankar , Jizhe Zhang , Ren Mao

Data-efficiency is crucial for autonomous robots to adapt to new tasks and environments. In this work we focus on robotics problems with a budget of only 10-20 trials. This is a very challenging setting even for data-efficient approaches…

Robotics · Computer Science 2019-07-11 Rika Antonova , Akshara Rai , Tianyu Li , Danica Kragic

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

In this thesis, we introduce Bayesian filtering as a principled framework for tackling diverse sequential machine learning problems, including online (continual) learning, prequential (one-step-ahead) forecasting, and contextual bandits. To…

Machine Learning · Statistics 2025-05-13 Gerardo Duran-Martin

In robotics, methods and softwares usually require optimizations of hyperparameters in order to be efficient for specific tasks, for instance industrial bin-picking from homogeneous heaps of different objects. We present a developmental…

Robotics · Computer Science 2020-07-31 Maxime Petit , Emmanuel Dellandrea , Liming Chen

Active Surveillance (AS) is a treatment option for managing low and intermediate-risk prostate cancer (PCa), aiming to avoid overtreatment while monitoring disease progression through serial MRI and clinical follow-up. Accurate prostate…

Computer Vision and Pattern Recognition · Computer Science 2025-12-01 Yovin Yahathugoda , Davide Prezzi , Piyalitt Ittichaiwong , Vicky Goh , Sebastien Ourselin , Michela Antonelli

Given a Hyperparameter Optimization(HPO) problem, how to design an algorithm to find optimal configurations efficiently? Bayesian Optimization(BO) and the multi-fidelity BO methods employ surrogate models to sample configurations based on…

Machine Learning · Computer Science 2024-02-22 Yang Zhang , Haiyang Wu , Yuekui Yang

Bayesian optimization (BO) is a widely used approach to hyperparameter optimization (HPO). However, most existing HPO methods only incorporate expert knowledge during initialization, limiting practitioners' ability to influence the…

Machine Learning · Computer Science 2026-02-04 Lukas Fehring , Marcel Wever , Maximilian Spliethöver , Leona Hennig , Henning Wachsmuth , Marius Lindauer

Modern deep learning methods are very sensitive to many hyperparameters, and, due to the long training times of state-of-the-art models, vanilla Bayesian hyperparameter optimization is typically computationally infeasible. On the other…

Machine Learning · Computer Science 2018-07-06 Stefan Falkner , Aaron Klein , Frank Hutter

Many studies in vision tasks have aimed to create effective embedding spaces for single-label object prediction within an image. However, in reality, most objects possess multiple specific attributes, such as shape, color, and length, with…

Computer Vision and Pattern Recognition · Computer Science 2023-07-26 Chull Hwan Song , Taebaek Hwang , Jooyoung Yoon , Shunghyun Choi , Yeong Hyeon Gu

Adjustable hyperparameters of machine learning models typically impact various key trade-offs such as accuracy, fairness, robustness, or inference cost. Our goal in this paper is to find a configuration that adheres to user-specified limits…

Machine Learning · Computer Science 2023-12-05 Bracha Laufer-Goldshtein , Adam Fisch , Regina Barzilay , Tommi Jaakkola