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Large language models (LLMs) exhibit remarkable capabilities across diverse tasks, yet aligning them efficiently and effectively with human expectations remains a critical challenge. This thesis advances LLM alignment by introducing novel…

Computation and Language · Computer Science 2025-06-12 Yuxin Jiang

Hyperparameter optimization is a crucial problem in Evolutionary Computation. In fact, the values of the hyperparameters directly impact the trajectory taken by the optimization process, and their choice requires extensive reasoning by…

Neural and Evolutionary Computing · Computer Science 2024-08-06 Leonardo Lucio Custode , Fabio Caraffini , Anil Yaman , Giovanni Iacca

As large language models (LLMs) continue to advance in programming tasks, LLM-driven coding systems have evolved from one-shot code generation into complex systems capable of iterative improvement during inference. However, existing code…

Software Engineering · Computer Science 2026-02-12 Wentao Zhang , Jianfeng Wang , Liheng Liang , Yilei Zhao , HaiBin Wen , Zhe Zhao

Recent advanced large language models (LLMs) have showcased their emergent capability of in-context learning, facilitating intelligent decision-making through natural language prompts without retraining. This new machine learning paradigm…

Computational Engineering, Finance, and Science · Computer Science 2024-12-12 Xinxin Zhang , Zhuoqun Xu , Guangpu Zhu , Chien Ming Jonathan Tay , Yongdong Cui , Boo Cheong Khoo , Lailai Zhu

Despite their widespread adoption in various domains, especially due to their powerful reasoning capabilities, Large Language Models (LLMs) are not the off-the-shelf choice to drive multi-objective optimization yet. Conventional strategies…

Machine Learning · Computer Science 2026-01-21 Andrej Schwanke , Lyubomir Ivanov , David Salinas , Frank Hutter , Arber Zela

Automatic software system optimization can improve software speed, reduce operating costs, and save energy. Traditional approaches to optimization rely on manual tuning and compiler heuristics, limiting their ability to generalize across…

Large Language Model (LLM)-guided evolutionary search is increasingly used for automated algorithm discovery, yet most current methods track search progress primarily through executable programs and scalar fitness. Even when…

Computation and Language · Computer Science 2026-05-11 Sichun Luo , Yi Huang , Haochen Luo , Fengyuan Liu , Guanzhi Deng , Lei Li , Qinghua Yao , Zefa Hu , Junlan Feng , Qi Liu

Multi-objective discrete optimization problems, such as molecular design, pose significant challenges due to their vast and unstructured combinatorial spaces. Traditional evolutionary algorithms often get trapped in local optima, while…

Machine Learning · Computer Science 2025-10-09 Nian Ran , Zhongzheng Li , Yue Wang , Qingsong Ran , Xiaoyuan Zhang , Shikun Feng , Richard Allmendinger , Xiaoguang Zhao

Choosing the best-performing optimizer(s) out of a portfolio of optimization algorithms is usually a difficult and complex task. It gets even worse, if the underlying functions are unknown, i.e., so-called Black-Box problems, and function…

Machine Learning · Statistics 2017-08-18 Pascal Kerschke

While combining large language models (LLMs) with evolutionary algorithms (EAs) shows promise for solving complex optimization problems, current approaches typically evolve individual solutions, often incurring high LLM call costs. We…

Artificial Intelligence · Computer Science 2025-08-12 Yi Zhai , Zhiqiang Wei , Ruohan Li , Keyu Pan , Shuo Liu , Lu Zhang , Jianmin Ji , Wuyang Zhang , Yu Zhang , Yanyong Zhang

This paper introduces a novel Bayesian learning model to explain the behavior of Large Language Models (LLMs), focusing on their core optimization metric of next token prediction. We develop a theoretical framework based on an ideal…

Machine Learning · Computer Science 2024-09-25 Siddhartha Dalal , Vishal Misra

Optimization algorithms and large language models (LLMs) enhance decision-making in dynamic environments by integrating artificial intelligence with traditional techniques. LLMs, with extensive domain knowledge, facilitate intelligent…

Neural and Evolutionary Computing · Computer Science 2024-05-17 Sen Huang , Kaixiang Yang , Sheng Qi , Rui Wang

Mathematical optimization is a powerful tool for structured decision-making across domains such as resource allocation and planning. Formulating optimization models faithful to reality, though, remains a significant bottleneck as it…

Artificial Intelligence · Computer Science 2026-05-27 Eleni Straitouri , Cheol Woo Kim , Milind Tambe

Designing functional transition metal complexes (TMCs) faces challenges due to the vast search space of metals and ligands, requiring efficient optimization strategies. Traditional genetic algorithms (GAs) are commonly used, employing…

Chemical Physics · Physics 2024-10-25 Jieyu Lu , Zhangde Song , Qiyuan Zhao , Yuanqi Du , Yirui Cao , Haojun Jia , Chenru Duan

Automatic performance tuning (auto-tuning) is essential for optimizing high-performance applications, where vast and irregular search spaces make manual exploration infeasible. While auto-tuners traditionally rely on classical approaches…

Machine Learning · Computer Science 2026-04-01 Floris-Jan Willemsen , Niki van Stein , Ben van Werkhoven

Conventional mechanical design follows an iterative process in which initial concepts are refined through cycles of expert assessment and resource-intensive Finite Element Method (FEM) analysis to meet performance goals. While machine…

Machine Learning · Computer Science 2025-05-02 Yayati Jadhav , Amir Barati Farimani

As LLMs rapidly saturate existing benchmarks, automated benchmark creation using LLMs (LLM-as-a-benchmark) -- where a model generates test inputs (LLM-as-a-testset) and evaluates outputs (LLM-as-an-evaluator) -- has gained traction as a…

Computation and Language · Computer Science 2026-05-27 Wenda Xu , Sweta Agrawal , Vilém Zouhar , Markus Freitag , Daniel Deutsch

Quality-Diversity is a branch of stochastic optimization that is often applied to problems from the Reinforcement Learning and control domains in order to construct repertoires of well-performing policies/skills that exhibit diversity with…

Machine Learning · Computer Science 2023-08-28 Achkan Salehi , Stephane Doncieux

Automated Algorithm Selection (AAS) is a popular meta-algorithmic approach and has demonstrated to work well for single-objective optimisation in combination with exploratory landscape features (ELA), i.e., (numerical) descriptive features…

Neural and Evolutionary Computing · Computer Science 2026-02-03 Oliver Preuß , Jeroen Rook , Jakob Bossek , Heike Trautmann

Evolutionary algorithms (EAs) have proven effective in exploring the vast solution spaces typical of graph-structured combinatorial problems. However, traditional encoding schemes, such as binary or numerical representations, often fail to…

Neural and Evolutionary Computing · Computer Science 2025-10-28 Jie Zhao , Kang Hao Cheong
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