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The full-size MLPs and the projection layers in attention introduce tremendous model sizes of large language models (LLMs), consuming extensive computational resources in pre-training. We empirically observe that the activations of…

Machine Learning · Computer Science 2025-10-03 Ziyue Liu , Ruijie Zhang , Zhengyang Wang , Mingsong Yan , Zi Yang , Paul Hovland , Bogdan Nicolae , Franck Cappello , Sui Tang , Zheng Zhang

The performance of modern AI systems is fundamentally constrained by the quality of their underlying kernels, which translate high-level algorithmic semantics into low-level hardware operations. Achieving near-optimal kernels requires…

Large Language Models are increasingly proposed as cognitive components for robotic systems, yet their opaque decision processes make it difficult to explain success or failure in closed-loop embodied tasks. Following an empirical AI…

Artificial Intelligence · Computer Science 2026-05-20 Oussama Zenkri , Oliver Brock

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

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

Large Language Models (LLMs) have already been widely adopted for automated algorithm design, demonstrating strong abilities in generating and evolving algorithms across various fields. Existing work has largely focused on examining their…

Machine Learning · Computer Science 2026-03-04 Qi Huang , Furong Ye , Ananta Shahane , Thomas Bäck , Niki van Stein

The ability of Large Language Models (LLMs) to extract context from natural language problem descriptions naturally raises questions about their suitability in autonomous decision-making settings. This paper studies the behaviour of these…

Artificial Intelligence · Computer Science 2025-07-22 Xiao Yang , Juxi Leitner , Michael Burke

Large language models (LLMs) have demonstrated exceptional performance not only in natural language processing tasks but also in a great variety of non-linguistic domains. In diverse optimization scenarios, there is also a rising trend of…

Neural and Evolutionary Computing · Computer Science 2024-07-09 Beichen Huang , Xingyu Wu , Yu Zhou , Jibin Wu , Liang Feng , Ran Cheng , Kay Chen Tan

Large language models (LLMs) are increasingly used to convert natural language descriptions into mathematical optimization formulations. Current evaluations often treat formulations as a whole, relying on coarse metrics like solution…

Machine Learning · Computer Science 2025-10-21 Dania Refai , Moataz Ahmed

Automatic code optimization remains a difficult challenge, particularly for complex loop nests on modern hardware. This paper investigates a novel approach to code optimization where Large Language Models (LLMs) guide the process through a…

Programming Languages · Computer Science 2025-12-30 Massinissa Merouani , Islem Kara Bernou , Riyadh Baghdadi

The efficiency of GPU kernels is central to the progress of modern AI, yet optimizing them remains a difficult and labor-intensive task due to complex interactions between memory hierarchies, thread scheduling, and hardware-specific…

Artificial Intelligence · Computer Science 2025-10-21 Juncheng Dong , Yang Yang , Tao Liu , Yang Wang , Feng Qi , Vahid Tarokh , Kaushik Rangadurai , Shuang Yang

Traditional network management algorithms have relied on prior knowledge of system models and networking scenarios. In practice, a universal optimization framework is desirable where a sole optimization module can be readily applied to…

Networking and Internet Architecture · Computer Science 2024-10-24 Hoon Lee , Mintae Kim , Seunghwan Baek , Namyoon Lee , Merouane Debbah , Inkyu Lee

Large Language Models (LLMs) have garnered significant attention for several years now. Recently, their use as independently reasoning agents has been proposed. In this work, we test the potential of such agents for knowledge discovery in…

Artificial Intelligence · Computer Science 2026-01-28 Andreas Werbrouck , Marshall B. Lindsay , Matthew Maschmann , Matthias J. Young

Generating performant executables from high level languages is critical to software performance across a wide range of domains. Modern compilers perform this task by passing code through a series of well-studied optimizations at…

Programming Languages · Computer Science 2026-04-07 Benjamin Mikek , Danylo Vashchilenko , Bryan Lu , Panpan Xu

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

Large language models (LLMs) sometimes fail to respond appropriately to deterministic tasks -- such as counting or forming acronyms -- because the implicit prior distribution they have learned over sequences of tokens influences their…

Computation and Language · Computer Science 2025-04-18 Liyi Zhang , Veniamin Veselovsky , R. Thomas McCoy , Thomas L. Griffiths

Large language models (LLMs) are increasingly used to automate feature engineering in tabular learning. Given task-specific information, LLMs can propose diverse feature transformation operations to enhance downstream model performance.…

Machine Learning · Computer Science 2026-01-30 Zhuoyan Li , Aditya Bansal , Jinzhao Li , Shishuang He , Zhuoran Lu , Mutian Zhang , Qin Liu , Yiwei Yang , Swati Jain , Ming Yin , Yunyao Li

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

Large Language Models (LLMs) and pre-trained Language Models (LMs) have achieved impressive success on many software engineering tasks (e.g., code completion and code generation). By leveraging huge existing code corpora (e.g., GitHub),…

Software Engineering · Computer Science 2025-01-16 Xin Yin , Chao Ni , Xiaodan Xu , Xinrui Li , Xiaohu Yang

LLM-based agents are increasingly used to generate GPU kernels, but they often know what optimizations to try without knowing when those optimizations are sound. We introduce KLineage, which learns this missing "when" knowledge from expert…

Artificial Intelligence · Computer Science 2026-05-28 Shuoming Zhang , Qiuchu Yu , Yangyu Zhang , Ruiyuan Xu , Xiyu Shi , Guangli Li , Xiaobing Feng , Huimin Cui , Jiacheng Zhao
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