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Large Language Models (LLMs) have achieved remarkable capabilities, yet their improvement methods remain fundamentally constrained by human design. We present Self-Developing, a framework that enables LLMs to autonomously discover,…

Computation and Language · Computer Science 2025-06-11 Yoichi Ishibashi , Taro Yano , Masafumi Oyamada

Modern optimization in experimental chemistry employs algorithmic search through black-box parameter spaces. Here we demonstrate that pre-trained knowledge in large language models (LLMs) fundamentally changes this paradigm. Using six fully…

Machine Learning · Computer Science 2025-10-29 Robert MacKnight , Jose Emilio Regio , Jeffrey G. Ethier , Luke A. Baldwin , Gabe Gomes

Many real-world scientific and industrial applications require the optimization of expensive black-box functions. Bayesian Optimization (BO) provides an effective framework for such problems. However, traditional BO methods are prone to get…

Artificial Intelligence · Computer Science 2025-09-29 Zhuo Yang , Daolang Wang , Lingli Ge , Beilun Wang , Tianfan Fu , Yuqiang Li

Assessing the trustworthiness of Large Language Models (LLMs), such as robustness, has garnered significant attention. Recently, metamorphic testing that defines Metamorphic Relations (MRs) has been widely applied to evaluate the robustness…

Software Engineering · Computer Science 2025-07-09 Sangwon Hyun , Shaukat Ali , M. Ali Babar

Existing Meta-Black-Box Optimization (MetaBBO) methods focus on how to search when controlling optimizers, but largely overlook where to search. We propose MetaSG-SAEA, a bi-level MetaBBO framework for expensive constrained multi-objective…

Neural and Evolutionary Computing · Computer Science 2026-05-12 Yukun Du , Haiyue Yu , Jiang Jiang , Shuaiwen Tang , Xiaotong Xie , Haobo Liu , Chongshuang Hu , Shengkun Chang

Dynamic Optimization Problems (DOPs) are challenging to address due to their complex nature, i.e., dynamic environment variation. Evolutionary Computation methods are generally advantaged in solving DOPs since they resemble dynamic…

Neural and Evolutionary Computing · Computer Science 2026-02-02 Zijian Gao , Yuanting Zhong , Zeyuan Ma , Yue-Jiao Gong , Hongshu Guo

Loop transformations are semantics-preserving optimization techniques, widely used to maximize objectives such as parallelism. Despite decades of research, applying the optimal composition of loop transformations remains challenging due to…

Programming Languages · Computer Science 2025-12-19 Yijie Zhi , Yayu Cao , Jianhua Dai , Xiaoyang Han , Jingwen Pu , Qingran Wu , Sheng Cheng , Ming Cai

Heuristic functions are essential to the performance of tree search algorithms such as A*, where their accuracy and efficiency directly impact search outcomes. Traditionally, such heuristics are handcrafted, requiring significant expertise.…

Artificial Intelligence · Computer Science 2026-01-28 Thomas Bömer , Nico Koltermann , Max Disselnmeyer , Bastian Amberg , Anne Meyer

Recent research leverages large language models (LLMs) for early mental health detection, such as depression, often optimized with machine-generated data. However, their detection may be subject to unknown weaknesses. Meanwhile, quality…

Computation and Language · Computer Science 2025-05-26 Zongru Shao , Xin Wang , Zhanyang Liu , Chenhan Wang , K. P. Subbalakshmi

Decision trees are a crucial class of models offering robust predictive performance and inherent interpretability across various domains, including healthcare, finance, and logistics. However, current tree induction methods often face…

Machine Learning · Computer Science 2025-03-19 Tennison Liu , Nicolas Huynh , Mihaela van der Schaar

Large language models (LLMs) have achieved notable performance in code synthesis; however, data-aware augmentation remains a limiting factor, handled via heuristic design or brute-force approaches. We introduce a performance-aware,…

Computer Vision and Pattern Recognition · Computer Science 2026-01-08 Usha Shrestha , Dmitry Ignatov , Radu Timofte

Quality-Diversity has emerged as a powerful family of evolutionary algorithms that generate diverse populations of high-performing solutions by implementing local competition principles inspired by biological evolution. While these…

Neural and Evolutionary Computing · Computer Science 2025-02-05 Maxence Faldor , Robert Tjarko Lange , Antoine Cully

Designing effective heuristics for NP-hard combinatorial optimization problems remains challenging and often requires substantial domain expertise. Recent LLM-guided evolutionary methods have shown promise for automated heuristic…

Artificial Intelligence · Computer Science 2026-05-27 Cuong Van Duc , Minh Nguyen Dinh Tuan , Tam Vu Duc , Tung Vu Duy , Son Nguyen Van , Hanh Nguyen Thi , Binh Huynh Thi Thanh

Using AI to create autonomous researchers has the potential to accelerate scientific discovery. A prerequisite for this vision is understanding how well an AI model can identify the underlying structure of a black-box system from its…

Machine Learning · Computer Science 2025-05-26 Jiayi Geng , Howard Chen , Dilip Arumugam , Thomas L. Griffiths

Theoretical and empirical research on evolutionary computation methods complement each other by providing two fundamentally different approaches towards a better understanding of black-box optimization heuristics. In discrete optimization,…

Neural and Evolutionary Computing · Computer Science 2018-08-20 Carola Doerr , Furong Ye , Sander van Rijn , Hao Wang , Thomas Bäck

As large language models (LLMs) increasingly engage in complex social interactions, ensuring that their behaviors align with human ethical principles and intentions, known as value alignment, has become a critical scientific challenge.…

Computational Engineering, Finance, and Science · Computer Science 2026-05-29 Yu Lei , Hao Liu , Chengxing Xie , Songjia Liu , Zhiyu Yin , Canyu Chen , Guohao Li , Philip Torr , Zhen Wu

Large Language Models (LLMs) are increasingly being integrated into various components of Ontology Matching pipelines. This paper investigates the capability of LLMs to perform ontology matching directly on ontology modules and generate the…

Computation and Language · Computer Science 2025-12-01 Guilherme Sousa , Rinaldo Lima , Cassia Trojahn

Scientific discovery is increasingly constrained by costly experiments and limited resources, underscoring the need for efficient optimization in AI for science. Bayesian Optimization (BO), though widely adopted for balancing exploration…

Artificial Intelligence · Computer Science 2026-05-19 Xinzhe Yuan , Zhuo Chen , Jianshu Zhang , Huan Xiong , Nanyang Ye , Yuqiang Li , Qinying Gu

Large Language Models (LLMs) exhibit world knowledge and inference capabilities, making them powerful tools for various applications. This paper proposes a feedback loop mechanism that leverages these capabilities to tune Evolution…

Machine Learning · Computer Science 2024-05-21 Oliver Kramer

This paper presents LLM2TEA, a Large Language Model (LLM) driven MultiTask Evolutionary Algorithm, representing the first agentic AI designer of its kind operating with generative evolutionary multitasking (GEM). LLM2TEA enables the…

Artificial Intelligence · Computer Science 2025-10-14 Melvin Wong , Jiao Liu , Thiago Rios , Stefan Menzel , Yew Soon Ong