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Large language models (LLMs) are used in chatbots or AI assistants to hold conversations with a human user. In such applications, the quality (e.g., user engagement, safety) of a conversation is important and can only be exactly known at…

Artificial Intelligence · Computer Science 2025-06-10 Zhiliang Chen , Xinyuan Niu , Chuan-Sheng Foo , Bryan Kian Hsiang Low

Existing large language models (LLMs) driven search agents typically rely on prompt engineering to decouple the user queries into search plans, limiting their effectiveness in complex scenarios requiring reasoning. Furthermore, they suffer…

Information Retrieval · Computer Science 2025-05-27 Jinzheng Li , Sibo Ju , Yanzhou Su , Hongguang Li , Yiqing Shen

Large Language Models (LLMs) have demonstrated remarkable reasoning abilities, prompting interest in their application as black-box optimizers. This paper asserts that LLMs possess the capability for zero-shot optimization across diverse…

With the rise of artificial intelligence (AI), applying large language models (LLMs) to mathematical problem-solving has attracted increasing attention. Most existing approaches attempt to improve Operations Research (OR) optimization…

Artificial Intelligence · Computer Science 2025-08-04 Bowen Zhang , Pengcheng Luo , Genke Yang , Boon-Hee Soong , Chau Yuen

Large language models (LLMs), trained on vast datasets, encode extensive real-world knowledge within their parameters, yet their black-box nature obscures the mechanisms and extent of this encoding. Surrogate modeling, which uses simplified…

Computation and Language · Computer Science 2026-04-24 Changho Han , Songsoo Kim , Dong Won Kim , Leo Anthony Celi , Jaewoong Kim , SungA Bae , Dukyong Yoon

Large Language Models (LLMs) demonstrate remarkable performance in semantic understanding and generation, yet accurately assessing their output reliability remains a significant challenge. While numerous studies have explored calibration…

Artificial Intelligence · Computer Science 2024-12-18 Liangru Xie , Hui Liu , Jingying Zeng , Xianfeng Tang , Yan Han , Chen Luo , Jing Huang , Zhen Li , Suhang Wang , Qi He

The exploration-exploitation trade-off is central to sequential decision-making and black-box optimization, yet how Large Language Models (LLMs) reason about and manage this trade-off remains poorly understood. Unlike Bayesian Optimization,…

Machine Learning · Computer Science 2026-04-01 Andrea Carbonati , Mohammadsina Almasi , Hadis Anahideh

While model serving has unlocked unprecedented capabilities, the high cost of serving large-scale models continues to be a significant barrier to widespread accessibility and rapid innovation. Compiler optimizations have long driven…

Machine Learning · Computer Science 2026-02-05 Annabelle Sujun Tang , Christopher Priebe , Rohan Mahapatra , Lianhui Qin , Hadi Esmaeilzadeh

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

Despite the growing interest in Small Language Models (SLMs) as resource-efficient alternatives to Large Language Models (LLMs), their deployment on edge devices remains challenging due to unresolved efficiency gaps in model compression.…

Machine Learning · Computer Science 2025-11-18 Jiacheng Wang , Yejun Zeng , Jinyang Guo , Yuqing Ma , Aishan Liu , Xianglong Liu

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

Significantly simplifying the creation of optimization models for real-world business problems has long been a major goal in applying mathematical optimization more widely to important business and societal decisions. The recent…

Artificial Intelligence · Computer Science 2024-02-27 Segev Wasserkrug , Leonard Boussioux , Dick den Hertog , Farzaneh Mirzazadeh , Ilker Birbil , Jannis Kurtz , Donato Maragno

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

While Large Language Models (LLMs) achieve near-human performance on standard benchmarks, their capabilities often fail to generalize to complex, real-world problems. To bridge this gap, we introduce DeepQuestion, a scalable, automated…

Computation and Language · Computer Science 2026-03-02 Ali Khoramfar , Ali Ramezani , Mohammad Mahdi Mohajeri , Mohammad Javad Dousti , Majid Nili Ahmadabadi , Heshaam Faili

Large Language Models (LLMs) perform best with well-crafted prompts, yet prompt engineering remains manual, inconsistent, and inaccessible to non-experts. We introduce Promptomatix, an automatic prompt optimization framework that transforms…

Computation and Language · Computer Science 2025-07-28 Rithesh Murthy , Ming Zhu , Liangwei Yang , Jielin Qiu , Juntao Tan , Shelby Heinecke , Caiming Xiong , Silvio Savarese , Huan Wang

Benchmarking in continuous black-box optimisation is hindered by the limited structural diversity of existing test suites such as BBOB. We explore whether large language models embedded in an evolutionary loop can be used to design…

Artificial Intelligence · Computer Science 2026-01-28 Urban Skvorc , Niki van Stein , Moritz Seiler , Britta Grimme , Thomas Bäck , Heike Trautmann

Recently, the impressive performance of large language models (LLMs) on a wide range of tasks has attracted an increasing number of attempts to apply LLMs in drug discovery. However, molecule optimization, a critical task in the drug…

Quantitative Methods · Quantitative Biology 2024-01-22 Geyan Ye , Xibao Cai , Houtim Lai , Xing Wang , Junhong Huang , Longyue Wang , Wei Liu , Xiangxiang Zeng

Large Language Models (LLMs) have transformed artificial intelligence from primarily generative systems into increasingly capable reasoning agents. Recent advances in theorem proving, autoformalization, symbolic reasoning, and…

Logic in Computer Science · Computer Science 2026-05-27 Adnan Rashid

Bayesian optimization (BO) is a powerful approach for optimizing complex and expensive-to-evaluate black-box functions. Its importance is underscored in many applications, notably including hyperparameter tuning, but its efficacy depends on…

Machine Learning · Computer Science 2024-03-11 Tennison Liu , Nicolás Astorga , Nabeel Seedat , Mihaela van der Schaar

Large Language Models (LLMs) have shown human-like reasoning abilities but still struggle with complex logical problems. This paper introduces a novel framework, Logic-LM, which integrates LLMs with symbolic solvers to improve logical…

Computation and Language · Computer Science 2023-10-20 Liangming Pan , Alon Albalak , Xinyi Wang , William Yang Wang
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