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Malware authors have traditionally relied on polymorphic techniques to produce variants in the same malware family, complicating signature-based detection. Integrating generative AI into offensive toolchains enables attackers to synthesize…

Cryptography and Security · Computer Science 2026-05-07 Gabriel Hortea , Juan Tapiador

Unsupervised machine learning is the training of an artificial intelligence system using information that is neither classified nor labeled, with a view to modeling the underlying structure or distribution in a dataset. Since unsupervised…

Software Engineering · Computer Science 2020-03-18 Xiaoyuan Xie , Zhiyi Zhang , Tsong Yueh Chen , Yang Liu , Pak-Lok Poon , Baowen Xu

Function calling (FC) empowers large language models (LLMs) and autonomous agents to interface with external tools, a critical capability for solving complex, real-world problems. As this ability becomes increasingly central to advanced AI…

Concurrently coupled numerical simulations using heterogeneous solvers are powerful tools for modeling multiscale phenomena. However, major modifications to existing codes are often required to enable such simulations, posing significant…

Computational Physics · Physics 2015-05-18 Yu-Hang Tang , Shuhei Kudo , Xin Bian , Zhen Li , George E. Karniadakis

Recent advancements in LLMs indicate potential for novel applications, as evidenced by the reasoning capabilities in the latest OpenAI and DeepSeek models. To apply these models to domain-specific applications beyond text generation,…

Cryptography and Security · Computer Science 2025-07-22 Felix Härer

Recently, the astonishing performance of large language models (LLMs) in natural language comprehension and generation tasks triggered lots of exploration of using them as central controllers to build agent systems. Multiple studies focus…

Computer Vision and Pattern Recognition · Computer Science 2025-04-14 Chenyu Wang , Weixin Luo , Sixun Dong , Xiaohua Xuan , Zhengxin Li , Lin Ma , Shenghua Gao

Large Language Model (LLM) Agents leverage the advanced reasoning capabilities of LLMs in real-world applications. To interface with an environment, these agents often rely on tools, such as web search or database APIs. As the agent…

Artificial Intelligence · Computer Science 2025-03-12 Ivan Milev , Mislav Balunović , Maximilian Baader , Martin Vechev

Traditional AI-based healthcare systems often rely on single-modal data, limiting diagnostic accuracy due to incomplete information. However, recent advancements in foundation models show promising potential for enhancing diagnosis…

Artificial Intelligence · Computer Science 2025-03-24 Sihan Wang , Suiyang Jiang , Yibo Gao , Boming Wang , Shangqi Gao , Xiahai Zhuang

This paper presents a data-driven framework to improve the trustworthiness of US tax preparation software systems. Given the legal implications of bugs in such software on its users, ensuring compliance and trustworthiness of tax…

Software Engineering · Computer Science 2023-02-14 Saeid Tizpaz-Niari , Verya Monjezi , Morgan Wagner , Shiva Darian , Krystia Reed , Ashutosh Trivedi

Testing has been widely recognised as difficult for AI applications. This paper proposes a set of testing strategies for testing machine learning applications in the framework of the datamorphism testing methodology. In these strategies,…

Machine Learning · Computer Science 2022-01-27 Hong Zhu , Ian Bayley

By utilizing more computational resources at test-time, large language models (LLMs) can improve without additional training. One common strategy uses verifiers to evaluate candidate outputs. In this work, we propose a novel scaling…

Artificial Intelligence · Computer Science 2025-02-28 Shalev Lifshitz , Sheila A. McIlraith , Yilun Du

Autonomous materials research systems allow scientists to fail smarter, learn faster, and spend less resources in their studies. As these systems grow in number, capability, and complexity, a new challenge arises - how will they work…

Multiagent Systems · Computer Science 2023-03-21 A. Gilad Kusne , Austin McDannald

LLM-based automated program repair (APR) techniques have shown promising results in reducing debugging costs. However, prior results can be affected by data leakage: large language models (LLMs) may memorize bug fixes when evaluation…

Software Engineering · Computer Science 2026-04-24 Milan De Koning , Ali Asgari , Pouria Derakhshanfar , Annibale Panichella

Recent advances in decision-making policies have led to significant progress in fields such as autonomous driving and robotics. However, testing these policies remains crucial with the existence of critical scenarios that may threaten their…

Machine Learning · Computer Science 2024-12-17 Weichao Xu , Huaxin Pei , Jingxuan Yang , Yuchen Shi , Yi Zhang , Qianchuan Zhao

A long-standing challenge in developing accurate recommendation models is simulating user behavior, mainly due to the complex and stochastic nature of user interactions. Towards this, one promising line of work has been the use of Large…

Information Retrieval · Computer Science 2025-09-15 Himanshu Thakur , Eshani Agrawal , Smruthi Mukund

Enabling users to create their own simulations offers a powerful way to study team dynamics and performance. We introduce VirTLab, a system that allows researchers and practitioners to design interactive, customizable simulations of team…

While rapid advances in large language models (LLMs) are reshaping data-driven intelligent education, accurately simulating students remains an important but challenging bottleneck for scalable educational data collection, evaluation, and…

Computers and Society · Computer Science 2025-12-05 Haoxuan Li , Jifan Yu , Xin Cong , Yang Dang , Daniel Zhang-li , Lu Mi , Yisi Zhan , Huiqin Liu , Zhiyuan Liu

Molecular dynamics (MD) simulation techniques are widely used for various natural science applications. Increasingly, machine learning (ML) force field (FF) models begin to replace ab-initio simulations by predicting forces directly from…

Computational Physics · Physics 2023-08-29 Xiang Fu , Zhenghao Wu , Wujie Wang , Tian Xie , Sinan Keten , Rafael Gomez-Bombarelli , Tommi Jaakkola

Recent advances in large language models (LLMs) have opened new avenues for applying multi-agent systems in very large-scale simulations. However, there remain several challenges when conducting multi-agent simulations with existing…

Multiagent Systems · Computer Science 2024-10-29 Xuchen Pan , Dawei Gao , Yuexiang Xie , Yushuo Chen , Zhewei Wei , Yaliang Li , Bolin Ding , Ji-Rong Wen , Jingren Zhou

Large Language Models (LLMs) are increasingly used to simulate human users in interactive settings such as therapy, education, and social role-play. While these simulations enable scalable training and evaluation of AI agents, off-the-shelf…

Computation and Language · Computer Science 2025-11-04 Marwa Abdulhai , Ryan Cheng , Donovan Clay , Tim Althoff , Sergey Levine , Natasha Jaques