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Computational materials science and chemistry span vast knowledge domains and fractured software ecosystems. Although large language models (LLMs) have demonstrated research capabilities, scaling monolithic agents to manage the rigor and…

Knowledge distillation improves large language model (LLM) reasoning by compressing the knowledge of a teacher LLM to train smaller LLMs. On-policy distillation advances this approach by having the student sample its own trajectories while…

Machine Learning · Computer Science 2026-03-23 Siyan Zhao , Zhihui Xie , Mengchen Liu , Jing Huang , Guan Pang , Feiyu Chen , Aditya Grover

Large Language Models (LLMs) equipped with external tools have demonstrated enhanced performance on complex reasoning tasks. The widespread adoption of this tool-augmented reasoning is hindered by the scarcity of domain-specific tools. For…

Computation and Language · Computer Science 2025-10-10 Murong Yue , Zhiwei Liu , Liangwei Yang , Jianguo Zhang , Zuxin Liu , Haolin Chen , Ziyu Yao , Silvio Savarese , Caiming Xiong , Shelby Heinecke , Huan Wang

Frontier commercial generative models face a growing threat from distillation, whereby a distiller harvests generated responses and trains a competing model of its own at drastically lower cost. Existing defenses either rely on modifying…

Machine Learning · Computer Science 2026-05-20 Zibo Diao , Jingchu Gai , Xinyue Ai , Zhang Zhang , Zhenyu He , Di He

Large Language Model (LLM) agents have shown great potential in addressing real-world data science problems. LLM-driven data science agents promise to automate the entire machine learning pipeline, yet their real-world effectiveness remains…

Computation and Language · Computer Science 2025-10-09 Yixin Ou , Yujie Luo , Jingsheng Zheng , Lanning Wei , Zhuoyun Yu , Shuofei Qiao , Jintian Zhang , Da Zheng , Yuren Mao , Yunjun Gao , Huajun Chen , Ningyu Zhang

The transition from monolithic large language models (LLMs) to modular, skill-equipped agents represents a fundamental architectural shift in artificial intelligence deployment. While general-purpose models demonstrate remarkable breadth in…

Artificial Intelligence · Computer Science 2026-03-18 Shuzhen Bi , Mengsong Wu , Hao Hao , Keqian Li , Wentao Liu , Siyu Song , Hongbo Zhao , Aimin Zhou

Speculative Decoding (SD) accelerates large language model inference by employing a small draft model to generate predictions, which are then verified by a larger target model. The effectiveness of SD hinges on the alignment between these…

Computation and Language · Computer Science 2025-10-23 Yuezhou Hu , Jiaxin Guo , Xinyu Feng , Tuo Zhao

Anomaly detection (AD) in chemical processes based on deep learning offers significant opportunities but requires large, diverse, and well-annotated training datasets that are rarely available from industrial operations. In a recent work,…

Machine Learning · Computer Science 2026-04-15 Jennifer Werner , Justus Arweiler , Indra Jungjohann , Jochen Schmid , Fabian Jirasek , Hans Hasse , Michael Bortz

Code generation aims to produce code that fulfills requirements written in natural languages automatically. Large language Models (LLMs) like ChatGPT have demonstrated promising effectiveness in this area. Nonetheless, these LLMs often fail…

Software Engineering · Computer Science 2025-01-15 Ruwei Pan , Hongyu Zhang , Chao Liu

We introduce DA-Code, a code generation benchmark specifically designed to assess LLMs on agent-based data science tasks. This benchmark features three core elements: First, the tasks within DA-Code are inherently challenging, setting them…

Computation and Language · Computer Science 2024-10-14 Yiming Huang , Jianwen Luo , Yan Yu , Yitong Zhang , Fangyu Lei , Yifan Wei , Shizhu He , Lifu Huang , Xiao Liu , Jun Zhao , Kang Liu

Software code generation using Large Language Models (LLMs) is one of the most successful applications of modern artificial intelligence. Foundational models are very effective for popular frameworks that benefit from documentation,…

Software Engineering · Computer Science 2025-10-01 Dmitriy Kostunin , Vladimir Sotnikov , Sergo Golovachev , Abhay Mehta , Tim Lukas Holch , Elisa Jones

The deployment and application of Large Language Models (LLMs) is hindered by their memory inefficiency, computational demands, and the high costs of API inferences. Traditional distillation methods, which transfer the capabilities of LLMs…

Computation and Language · Computer Science 2024-11-21 Yifei Zhang , Bo Pan , Chen Ling , Yuntong Hu , Liang Zhao

Automated scientific discovery with large language models is transforming the research lifecycle from ideation to experimentation, yet existing agents struggle to autonomously process raw data collected from scientific experiments. We…

Artificial Intelligence · Computer Science 2026-04-29 Ke Lin , Yilin Lu , Shreyas Bhat , Xuehang Guo , Junier Oliva , Qingyun Wang

A prerequisite for coding agents to perform tasks on large repositories is code localization - the identification of relevant files, classes, and functions to work on. While repository-level code localization has been performed using…

In the coming era of massive surveys (e.g. LSST, SKA), the role of the database designers and the algorithms they choose to adopt becomes the decisive factor in scientific progress. Systems that allow/encourage users/scientists to be more…

Instrumentation and Methods for Astrophysics · Physics 2016-11-22 Mohammad Akhlaghi

Large language models can generate scientific simulation code, but the generated code silently fails on most non-textbook problems. We show that classical mathematical validation -- well-posedness, convergence, and error certification --…

Software Engineering · Computer Science 2026-03-30 Chengshuai Yang

Automatically generating source code from natural language descriptions has been a growing field of research in recent years. However, current large-scale code generation models often encounter difficulties when selecting appropriate APIs…

Software Engineering · Computer Science 2023-09-12 Kechi Zhang , Huangzhao Zhang , Ge Li , Jia Li , Zhuo Li , Zhi Jin

Large code models (LCMs) have remarkably advanced the field of code generation. Despite their impressive capabilities, they still face practical deployment issues, such as high inference costs, limited accessibility of proprietary LCMs, and…

Software Engineering · Computer Science 2025-05-21 Yujia Chen , Yang Ye , Zhongqi Li , Yuchi Ma , Cuiyun Gao

Small language models (SLMs) are crucial for applications with strict latency and computational constraints, yet achieving high performance remains challenging. Knowledge distillation (KD) can transfer capabilities from large teacher…

Computation and Language · Computer Science 2026-03-20 Jingyu Peng , Maolin Wang , Hengyi Cai , Yuchen Li , Kai Zhang , Shuaiqiang Wang , Dawei Yin , Xiangyu Zhao

Recent advances in automatic speech recognition (ASR) often rely on large speech foundation models for generating high-quality transcriptions. However, these models can be impractical due to limited computing resources. The situation is…

Audio and Speech Processing · Electrical Eng. & Systems 2024-07-16 Liang-Hsuan Tseng , Zih-Ching Chen , Wei-Shun Chang , Cheng-Kuang Lee , Tsung-Ren Huang , Hung-yi Lee
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