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When using machine learning (ML) techniques, users typically need to choose a plethora of algorithm-specific parameters, referred to as hyperparameters. In this paper, we compare the performance of two algorithms, particle swarm…

Data Analysis, Statistics and Probability · Physics 2023-10-16 Laurits Tani , Christian Veelken

Gaussian process (GP) based Bayesian optimization (BO) is a powerful method for optimizing black-box functions efficiently. The practical performance and theoretical guarantees of this approach depend on having the correct GP hyperparameter…

Machine Learning · Statistics 2024-06-07 Huong Ha , Vu Nguyen , Hung Tran-The , Hongyu Zhang , Xiuzhen Zhang , Anton van den Hengel

Bayesian optimization (BO) is a powerful method for optimizing black-box manufacturing processes, but its performance is often limited when dealing with high-dimensional multi-stage systems, where we can observe intermediate outputs.…

Machine Learning · Computer Science 2026-05-19 Saksham Kiroriwal , Julius Pfrommer , Jürgen Beyerer

In decision-making problems, the outcome of an intervention often depends on the causal relationships between system components and is highly costly to evaluate. In such settings, causal Bayesian optimization (CBO) can exploit the causal…

Machine Learning · Statistics 2025-02-21 Shriya Bhatija , Paul-David Zuercher , Jakob Thumm , Thomas Bohné

Particle swarm optimization (PSO) method cannot be directly used in the problem of hyper-parameter estimation since the mathematical formulation of the mapping from hyper-parameters to loss function or generalization accuracy is unclear.…

Machine Learning · Computer Science 2020-12-15 Yaru Li , Yulai Zhang

We propose an improved method for estimating partial differential equations and delay partial differential equations from data, using Bayesian optimization and the Bayesian information criterion to automatically find suitable…

Computational Physics · Physics 2026-02-23 Oliver Mai , Tim W. Kroll , Uwe Thiele , Oliver Kamps

Preferential Bayesian Optimization (PBO) aims to find a decision-maker's most preferred solution in as few pairwise comparisons as possible. Existing approaches rely on Gaussian Process (GP) surrogates, which provide strong performance but…

Machine Learning · Computer Science 2026-05-11 Nick Leenders , Thomas Quadt , Boris Cule , Roy Lindelauf , Herman Monsuur , Joost van Oijen , Mark Voskuijl

Hyperparameters play a critical role in the performances of many machine learning methods. Determining their best settings or Hyperparameter Optimization (HPO) faces difficulties presented by the large number of hyperparameters as well as…

Machine Learning · Statistics 2020-07-21 Yang Yang , Ke Deng , Michael Zhu

Traditional RL algorithms like Proximal Policy Optimization (PPO) typically train on the entire rollout buffer, operating under the assumption that all generated episodes provide a beneficial optimization signal. However, these episodes…

Machine Learning · Computer Science 2026-04-03 Dong Shu , Denghui Zhang , Jessica Hullman

As machine learning permeates more industries and models become more expensive and time consuming to train, the need for efficient automated hyperparameter optimization (HPO) has never been more pressing. Multi-step planning based…

Machine Learning · Computer Science 2022-11-18 Lucio M. Dery , Abram L. Friesen , Nando De Freitas , Marc'Aurelio Ranzato , Yutian Chen

Prediction deviations of different uncertainties have varying impacts on downstream decision-making. Improving the prediction accuracy of critical uncertainties with significant impacts on decision-making quality yields better optimization…

Systems and Control · Electrical Eng. & Systems 2025-10-17 Yingrui Zhuang , Lin Cheng , Can Wan , Rui Xie , Ning Qi , Yue Chen

The high cost and data scarcity in scientific exploration have motivated the use of large language models (LLMs) as knowledge-driven components in Bayesian optimization (BO). However, existing approaches typically embed LLMs directly into…

Hyperparameter optimization (HPO) is a critical yet challenging aspect of machine learning model development, significantly impacting model performance and generalization. Traditional HPO methods often struggle with high dimensionality,…

Machine Learning · Computer Science 2025-05-29 Meher Bhaskar Madiraju , Meher Sai Preetam Madiraju

Large Language Models (LLMs) are increasingly embedded in enterprise workflows, yet their performance remains highly sensitive to prompt design. Automatic Prompt Optimization (APO) seeks to mitigate this instability, but existing approaches…

Artificial Intelligence · Computer Science 2026-02-03 Wei Chen , Yanbin Fang , Shuran Fu , Fasheng Xu , Xuan Wei

Bayesian optimization (BO) is a promising approach for hyperparameter optimization of deep neural networks (DNNs), where each model training can take minutes to hours. In BO, a computationally cheap surrogate model is employed to learn the…

Machine Learning · Computer Science 2023-09-27 Romain Egele , Isabelle Guyon , Venkatram Vishwanath , Prasanna Balaprakash

Many state-of-the-art hyperparameter optimization (HPO) algorithms rely on model-based optimizers that learn surrogate models of the target function to guide the search. Gaussian processes are the de facto surrogate model due to their…

Machine Learning · Computer Science 2023-05-08 David Salinas , Jacek Golebiowski , Aaron Klein , Matthias Seeger , Cedric Archambeau

Model-based reinforcement learning methods learn a dynamics model with real data sampled from the environment and leverage it to generate simulated data to derive an agent. However, due to the potential distribution mismatch between…

Machine Learning · Computer Science 2020-10-29 Jian Shen , Han Zhao , Weinan Zhang , Yong Yu

We propose a new neural network based method for solving inverse problems for partial differential equations (PDEs) by formulating the PDE inverse problem as a bilevel optimization problem. At the upper level, we minimize the data loss with…

Machine Learning · Computer Science 2026-01-08 Ray Zirui Zhang , Christopher E. Miles , Xiaohui Xie , John S. Lowengrub

In this paper, we present a new algorithm for semi-supervised representation learning. In this algorithm, we first find a vector representation for the labels of the data points based on their local positions in the space. Then, we map the…

Machine Learning · Computer Science 2020-08-05 Ershad Banijamali , Ali Ghodsi

In neural combinatorial optimization (CO), reinforcement learning (RL) can turn a deep neural net into a fast, powerful heuristic solver of NP-hard problems. This approach has a great potential in practical applications because it allows…

Machine Learning · Computer Science 2021-07-14 Yeong-Dae Kwon , Jinho Choo , Byoungjip Kim , Iljoo Yoon , Youngjune Gwon , Seungjai Min