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Goal-oriented de novo molecule design, namely generating molecules with specific property or substructure constraints, is a crucial yet challenging task in drug discovery. Existing methods, such as Bayesian optimization and reinforcement…

Computational Engineering, Finance, and Science · Computer Science 2025-02-28 Chuanliu Fan , Ziqiang Cao , Zicheng Ma , Nan Yu , Yimin Peng , Jun Zhang , Yiqin Gao , Guohong Fu

Undeniably, Large Language Models (LLMs) have stirred an extraordinary wave of innovation in the machine learning research domain, resulting in substantial impact across diverse fields such as reinforcement learning, robotics, and computer…

Machine Learning · Computer Science 2024-05-10 Xingyou Song , Yingtao Tian , Robert Tjarko Lange , Chansoo Lee , Yujin Tang , Yutian Chen

As Large Language Models (LLMs) are integrated into critical real-world applications, their strategic and logical reasoning abilities are increasingly crucial. This paper evaluates LLMs' reasoning abilities in competitive environments…

Computation and Language · Computer Science 2024-06-11 Jinhao Duan , Renming Zhang , James Diffenderfer , Bhavya Kailkhura , Lichao Sun , Elias Stengel-Eskin , Mohit Bansal , Tianlong Chen , Kaidi Xu

Large Language Models (LLM) have achieved remarkable performance across a large number of tasks, but face critical deployment and usage barriers due to substantial computational requirements. Model compression methods, which aim to reduce…

Computation and Language · Computer Science 2025-07-15 David Ponce , Thierry Etchegoyhen , Javier Del Ser

Large Language Models (LLMs) have advanced the field of Combinatorial Optimization through automated heuristic generation. Instead of relying on manual design, this LLM-Driven Heuristic Design (LHD) process leverages LLMs to iteratively…

Machine Learning · Computer Science 2026-04-17 Rongzheng Wang , Yihong Huang , Muquan Li , Jiakai Li , Di Liang , Bob Simons , Pei Ke , Shuang Liang , Ke Qin

Large Language Models (LLMs) have demonstrated remarkable improvements in reasoning and planning through increased test-time compute, often by framing problem-solving as a search process. While methods like Monte Carlo Tree Search (MCTS)…

Artificial Intelligence · Computer Science 2025-06-06 Nathan Herr , Tim Rocktäschel , Roberta Raileanu

The memory challenges associated with training Large Language Models (LLMs) have become a critical concern, particularly when using the Adam optimizer. To address this issue, numerous memory-efficient techniques have been proposed, with…

Machine Learning · Computer Science 2025-02-12 Yiming Chen , Yuan Zhang , Yin Liu , Kun Yuan , Zaiwen Wen

Large Language Models (LLMs) have achieved significant advances in reasoning tasks. A key approach is tree-based search with verifiers, which expand candidate reasoning paths and use reward models to guide pruning and selection. Although…

Artificial Intelligence · Computer Science 2025-10-01 Yingqian Cui , Zhenwei Dai , Pengfei He , Bing He , Hui Liu , Xianfeng Tang , Jingying Zeng , Suhang Wang , Yue Xing , Jiliang Tang , Benoit Dumoulin

Optimizing an experimental system can be extremely challenging when each experiment is expensive, time-consuming, or difficult to perform. Existing optimizers for expensive black-box problems, such as Bayesian optimization, are typically…

Path planning is a fundamental scientific problem in robotics and autonomous navigation, requiring the derivation of efficient routes from starting to destination points while avoiding obstacles. Traditional algorithms like A* and its…

Robotics · Computer Science 2025-04-10 Silin Meng , Yiwei Wang , Cheng-Fu Yang , Nanyun Peng , Kai-Wei Chang

Real-time heuristic search is a popular model of acting and learning in intelligent autonomous agents. Learning real-time search agents improve their performance over time by acquiring and refining a value function guiding the application…

Artificial Intelligence · Computer Science 2007-05-23 Vadim Bulitko

Large Language Models (LLMs) have achieved significant progress across various fields and have exhibited strong potential in evolutionary computation, such as generating new solutions and automating algorithm design. Surrogate-assisted…

Neural and Evolutionary Computing · Computer Science 2024-06-18 Hao Hao , Xiaoqun Zhang , Aimin Zhou

Creating systems capable of generating virtually infinite variations of complex and novel behaviour without predetermined goals or limits is a major challenge in the field of AI. This challenge has been addressed through the development of…

Neural and Evolutionary Computing · Computer Science 2024-06-10 Fuma Aki , Riku Ikeda , Takumi Saito , Ciaran Regan , Mizuki Oka

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

Since the emergence of large language models, prompt learning has become a popular method for optimizing and customizing these models. Special prompts, such as Chain-of-Thought, have even revealed previously unknown reasoning capabilities…

Machine Learning · Computer Science 2024-07-02 Rui Pan , Shuo Xing , Shizhe Diao , Wenhe Sun , Xiang Liu , Kashun Shum , Renjie Pi , Jipeng Zhang , Tong Zhang

The field of automated algorithm design has been advanced by frameworks such as EoH, FunSearch, and Reevo. Yet, their focus on algorithm evolution alone, neglecting the prompts that guide them, limits their effectiveness with LLMs,…

Neural and Evolutionary Computing · Computer Science 2025-12-11 Shipeng Cen , Ying Tan

Large Language Models (LLMs) excel at problem solving by generating chain of thoughts in natural language, but such verbal thinking is computationally costly and prone to overthinking. A recent work instead proposes a latent thinking…

Computation and Language · Computer Science 2026-02-25 Hanwen Du , Yuxin Dong , Xia Ning

Automatic Heuristic Design (AHD) is an effective framework for solving complex optimization problems. The development of large language models (LLMs) enables the automated generation of heuristics. Existing LLM-based evolutionary methods…

Artificial Intelligence · Computer Science 2025-12-12 Hui Wang , Yang Liu , Xiaoyu Zhang , Chaoxu Mu

Since the adoption of large language models (LLMs) for text evaluation has become increasingly prevalent in the field of natural language processing (NLP), a series of existing works attempt to optimize the prompts for LLM evaluators to…

Computation and Language · Computer Science 2025-06-03 Bosi Wen , Pei Ke , Yufei Sun , Cunxiang Wang , Xiaotao Gu , Jinfeng Zhou , Jie Tang , Hongning Wang , Minlie Huang

This survey paper outlines the key developments in the field of Large Language Models (LLMs), including enhancements to their reasoning skills, adaptability to various tasks, increased computational efficiency, and the ability to make…

Computation and Language · Computer Science 2026-02-12 Asifullah Khan , Muhammad Zaeem Khan , Aleesha Zainab , Saleha Jamshed , Sadia Ahmad , Kaynat Khatib , Faria Bibi , Abdul Rehman
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