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Recently, program synthesis driven by large language models (LLMs) has become increasingly popular. However, program synthesis for machine learning (ML) tasks still poses significant challenges. This paper explores a novel form of program…

Software Engineering · Computer Science 2024-09-10 Jinglue Xu , Jialong Li , Zhen Liu , Nagar Anthel Venkatesh Suryanarayanan , Guoyuan Zhou , Jia Guo , Hitoshi Iba , Kenji Tei

The massive successes of large language models (LLMs) encourage the emerging exploration of LLM-augmented Autonomous Agents (LAAs). An LAA is able to generate actions with its core LLM and interact with environments, which facilitates the…

Large language models (LLMs) have recently been proposed as general-purpose agents for experimental design, with claims that they can perform in-context experimental design. We evaluate this hypothesis using both open- and closed-source…

Machine Learning · Computer Science 2025-09-29 Rushil Gupta , Jason Hartford , Bang Liu

Feature Engineering (FE) is pivotal in automated machine learning (AutoML) but remains a bottleneck for traditional methods, which operate within rigid search spaces and lack domain awareness. While Large Language Models (LLMs) offer a…

Machine Learning · Computer Science 2026-05-22 Beicheng Xu , Keyao Ding , Wei Liu , Yupeng Lu , Bin Cui

Bayesian optimization (BO) is an approach to globally optimizing black-box objective functions that are expensive to evaluate. BO-powered experimental design has found wide application in materials science, chemistry, experimental physics,…

Machine Learning · Computer Science 2023-10-10 Mimi Zhang , Andrew Parnell , Dermot Brabazon , Alessio Benavoli

Bayesian optimization (BO) is an efficient framework for optimization of black-box objectives when function evaluations are costly and gradient information is not easily accessible. BO has been successfully applied to automate the task of…

Machine Learning · Computer Science 2024-07-09 Pallavi Mitra , Felix Biessmann

We present mlrMBO, a flexible and comprehensive R toolbox for model-based optimization (MBO), also known as Bayesian optimization, which addresses the problem of expensive black-box optimization by approximating the given objective function…

Machine Learning · Statistics 2018-12-04 Bernd Bischl , Jakob Richter , Jakob Bossek , Daniel Horn , Janek Thomas , Michel Lang

Optimization problems often require domain-specific expertise to design problem-dependent methodologies. Recently, several approaches have gained attention by integrating large language models (LLMs) into genetic algorithms. Building on…

Neural and Evolutionary Computing · Computer Science 2025-04-15 Yamato Shinohara , Jinglue Xu , Tianshui Li , Hitoshi Iba

Mathematical reasoning and optimization are fundamental to artificial intelligence and computational problem-solving. Recent advancements in Large Language Models (LLMs) have significantly improved AI-driven mathematical reasoning, theorem…

Artificial Intelligence · Computer Science 2025-03-25 Ali Forootani

Fine-tuning large language models (LLMs) with zeroth-order (ZO) optimization reduces memory by approximating gradients through function evaluations. However, existing methods essentially perform updates in a one-dimensional space, and…

Machine Learning · Computer Science 2026-01-19 Jian Feng , Zhihong Huang

Large language models (LLMs) have significantly advanced in various fields and intelligent agent applications. However, current LLMs that learn from human or external model supervision are costly and may face performance ceilings as task…

Computation and Language · Computer Science 2024-06-04 Zhengwei Tao , Ting-En Lin , Xiancai Chen , Hangyu Li , Yuchuan Wu , Yongbin Li , Zhi Jin , Fei Huang , Dacheng Tao , Jingren Zhou

Bayesian optimization (BO) is a well-established method to optimize black-box functions whose direct evaluations are costly. In this paper, we tackle the problem of incorporating expert knowledge into BO, with the goal of further…

Machine Learning · Computer Science 2022-08-19 Daolang Huang , Louis Filstroff , Petrus Mikkola , Runkai Zheng , Samuel Kaski

In the evolutionary computing community, the remarkable language-handling capabilities and reasoning power of large language models (LLMs) have significantly enhanced the functionality of evolutionary algorithms (EAs), enabling them to…

Neural and Evolutionary Computing · Computer Science 2025-09-25 Jiao Liu , Zhu Sun , Shanshan Feng , Caishun Chen , Yew-Soon Ong

Discovering improved policy optimization algorithms for language models remains a costly manual process requiring repeated mechanism-level modification and validation. Unlike simple combinatorial code search, this problem requires searching…

Computation and Language · Computer Science 2026-03-26 Sirui Xia , Yikai Zhang , Aili Chen , Siye Wu , Siyu Yuan , Yanghua Xiao

We propose to use Bayesian optimization (BO) to improve the efficiency of the design selection process in clinical trials. BO is a method to optimize expensive black-box functions, by using a regression as a surrogate to guide the search.…

Methodology · Statistics 2021-05-20 Jakob Richter , Tim Friede , Jörg Rahnenführer

Large Language Models (LLMs) have demonstrated remarkable capabilities across various tasks, with their performance heavily dependent on the quality of input prompts. While prompt engineering has proven effective, it typically relies on…

Neural and Evolutionary Computing · Computer Science 2025-04-17 Xavier Sécheresse , Jacques-Yves Guilbert--Ly , Antoine Villedieu de Torcy

The rapid evolution of Large Language Models (LLMs) has markedly expanded their application across diverse domains, transforming how complex problems are approached and solved. Initially conceived to predict subsequent words in texts, these…

Artificial Intelligence · Computer Science 2024-07-11 Sumedh Rasal , E. J. Hauer

The discovery of symbolic solutions -- mathematical expressions, logical rules, and algorithmic structures -- is fundamental to advancing scientific and engineering progress. However, traditional methods often struggle with search…

Artificial Intelligence · Computer Science 2025-11-17 Ping Guo , Qingfu Zhang , Xi Lin

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 optimization (BO) is a widely-used sequential method for zeroth-order optimization of complex and expensive-to-compute black-box functions. The existing BO methods assume that the function evaluation (feedback) is available to the…

Machine Learning · Computer Science 2022-06-22 Arun Verma , Zhongxiang Dai , Bryan Kian Hsiang Low