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Large Language Model (LLM)-based optimization has recently shown promise for autonomous problem solving, yet most approaches still cast LLMs as passive constraint checkers rather than proactive strategy designers, limiting their…

Artificial Intelligence · Computer Science 2026-04-06 Beidan Liu , Zhengqiu Zhu , Chen Gao , Tianle Pu , Yong Zhao , Wei Qi , Quanjun Yin

Finetuning a Large Language Model (LLM) is crucial for generating results towards specific objectives. This research delves into the realm of drug optimization and introduce a novel reinforcement learning algorithm to finetune a drug…

Machine Learning · Computer Science 2025-02-12 Xuefeng Liu , Songhao Jiang , Siyu Chen , Zhuoran Yang , Yuxin Chen , Ian Foster , Rick Stevens

Evolutionary prompt optimization has demonstrated effectiveness in refining prompts for LLMs. However, existing approaches lack robust operators and efficient evaluation mechanisms. In this work, we propose several key improvements to…

Computation and Language · Computer Science 2025-11-10 Daniel Grießhaber , Maximilian Kimmich , Johannes Maucher , Ngoc Thang Vu

Molecular design involves an enormous and irregular search space, where traditional optimizers such as Bayesian optimization, genetic algorithms, and generative models struggle to leverage expert knowledge or handle complex feedback.…

Machine Learning · Computer Science 2025-12-09 Nian Ran , Yue Wang , Xiaoyuan Zhang , Zhongzheng Li , Qingsong Ran , Wenhao Li , Richard Allmendinger

LLM-driven program evolution can discover high-quality programs, but its cost and run-to-run variance hinder reliable progress. We propose TurboEvolve, a multi-island evolutionary framework that improves sample efficiency and robustness…

Neural and Evolutionary Computing · Computer Science 2026-04-22 Yang Yang , Zining Zhong , Jindong Li , Jiemin Wu , Kaishen Yuan , Wenshuo Chen , Menglin Yang , Yutao Yue

When we manually design an evolutionary optimization algorithm, we implicitly or explicitly assume a set of target optimization problems. In the case of automated algorithm design, target optimization problems are usually explicitly shown.…

Neural and Evolutionary Computing · Computer Science 2025-03-03 Lie Meng Pang , Hisao Ishibuchi

Autonomous agents powered by large language models (LLMs) have the potential to significantly enhance human productivity by reasoning, using tools, and executing complex tasks in diverse environments. However, current approaches to…

Large Language Models (LLMs) demonstrate strong capabilities in general coding tasks but encounter two key challenges when optimizing code: (i) the complexity of writing optimized code (such as performant CUDA kernels and competition-level…

Machine Learning · Computer Science 2026-01-12 Jiefu Ou , Sapana Chaudhary , Kaj Bostrom , Nathaniel Weir , Shuai Zhang , Huzefa Rangwala , George Karypis

Tackling complex optimization problems often relies on expert-designed heuristics, typically crafted through extensive trial and error. Recent advances demonstrate that large language models (LLMs), when integrated into well-designed…

Neural and Evolutionary Computing · Computer Science 2025-05-20 Ziyao Huang , Weiwei Wu , Kui Wu , Jianping Wang , Wei-Bin Lee

We propose LangProp, a framework for iteratively optimizing code generated by large language models (LLMs), in both supervised and reinforcement learning settings. While LLMs can generate sensible coding solutions zero-shot, they are often…

Software Engineering · Computer Science 2024-05-06 Shu Ishida , Gianluca Corrado , George Fedoseev , Hudson Yeo , Lloyd Russell , Jamie Shotton , João F. Henriques , Anthony Hu

Optimizing GPU kernels for high performance is a complex task, often demanding deep architectural knowledge, extensive profiling, and iterative experimentation. This challenge is amplified when targeting newer or less-documented GPU…

Machine Learning · Computer Science 2025-08-25 Martin Andrews , Sam Witteveen

Feature Transformation (FT) is a core data-centric AI task that improves feature space quality to advance downstream predictive performance. However, discovering effective transformations remains challenging due to the large space of…

Computation and Language · Computer Science 2026-03-12 Xinyuan Wang , Kunpeng Liu , Arun Vignesh Malarkkan , Yanjie Fu

We present a framework for optimizing prompts in vision-language models to elicit multimodal reasoning without model retraining. Using an evolutionary algorithm to guide prompt updates downstream of visual tasks, our approach improves upon…

Computation and Language · Computer Science 2025-04-01 Sid Bharthulwar , John Rho , Katrina Brown

Autonomous tuning of particle accelerators is an active and challenging field of research with the goal of enabling novel accelerator technologies cutting-edge high-impact applications, such as physics discovery, cancer research and…

Computation and Language · Computer Science 2024-05-16 Jan Kaiser , Annika Eichler , Anne Lauscher

A burgeoning area within reinforcement learning (RL) is the design of sequential decision-making agents centered around large language models (LLMs). While autonomous decision-making agents powered by modern LLMs could facilitate numerous…

Machine Learning · Computer Science 2026-02-10 Dilip Arumugam , Thomas L. Griffiths

Large Language Models (LLMs) such as GPT-4 have demonstrated their ability to understand natural language and generate complex code snippets. This paper introduces a novel Large Language Model Evolutionary Algorithm (LLaMEA) framework,…

Neural and Evolutionary Computing · Computer Science 2025-01-31 Niki van Stein , Thomas Bäck

Large Language Models (LLMs) have emerged as powerful operators for evolutionary search, yet the design of efficient search scaffolds remains ad hoc. While promising, current LLM-in-the-loop systems lack a systematic approach to managing…

Large language models (LLMs) have recently shown strong reasoning capabilities beyond traditional language tasks, motivating their use for numerical optimization. This paper presents LLMize, an open-source Python framework that enables…

Machine Learning · Computer Science 2026-01-06 M. Rizki Oktavian

Recent work such as AlphaEvolve has shown that combining LLM-driven optimization with evolutionary search can effectively improve programs, prompts, and algorithms across domains. In this paradigm, previously evaluated solutions are reused…

Automated feature engineering plays a critical role in improving predictive model performance for tabular learning tasks. Traditional automated feature engineering methods are limited by their reliance on pre-defined transformations within…

Machine Learning · Computer Science 2026-05-12 Nikhil Abhyankar , Parshin Shojaee , Chandan K. Reddy
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