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Hit identification is a central challenge in early drug discovery, traditionally requiring substantial experimental resources. Recent advances in artificial intelligence, particularly large language models (LLMs), have enabled virtual…

Traditional software relies on contracts -- APIs, type systems, assertions -- to specify and enforce correct behavior. AI agents, by contrast, operate on prompts and natural language instructions with no formal behavioral specification.…

Artificial Intelligence · Computer Science 2026-02-27 Varun Pratap Bhardwaj

Tool-augmented Large Language Model (LLM) agents have demonstrated impressive capabilities in automating complex, multi-step real-world tasks, yet remain vulnerable to indirect prompt injection. Adversaries exploit this weakness by…

Cryptography and Security · Computer Science 2026-05-12 Wei Zhao , Zhe Li , Peixin Zhang , Jun Sun

AI agents powered by large language models (LLMs) are being used to solve increasingly complex software engineering challenges, but struggle with hardware design tasks. Register Transfer Level (RTL) code presents a unique challenge for…

Automated program synthesis lowers the cost of producing implementations but introduces a harder governance problem: determining which generated artifacts are admissible. Natural-language specifications are ambiguous, and example-based…

Software Engineering · Computer Science 2026-05-20 Jun He , Deying Yu

Powerful autonomous systems, which reason, plan, and converse using and between numerous tools and agents, are made possible by Large Language Models (LLMs), Vision-Language Models (VLMs), and new agentic AI systems, like LangChain and…

Cryptography and Security · Computer Science 2025-12-30 Toqeer Ali Syed , Mishal Ateeq Almutairi , Mahmoud Abdel Moaty

Large language model agents now act on codebases, browsers, operating systems, calendars, files, and tool ecosystems, but their evaluations often collapse behavior into final task success. AgentAtlas reframes agent evaluation as a…

Artificial Intelligence · Computer Science 2026-05-27 Parsa Mazaheri , Kasra Mazaheri

Automating science laboratories enables faster, safer, more accurate, and more reproducible execution of protocols, accelerating the discovery and testing of new materials, drugs, and more. However, setting up and running autonomous labs…

Artificial Intelligence · Computer Science 2026-05-19 Angelos Angelopoulos , James F. Cahoon , Ron Alterovitz

In this paper we formally analyze the software methodology called (iterated) Test Driven Development (TDD). We formally define Specification, Software, Testing, Equivalence Partitions, Coupling, to argue about the nature of the software…

Software Engineering · Computer Science 2024-07-19 Hemil Ruparel , Nabarun Mondal

AI agents negotiate and transact in natural language with unfamiliar counterparts: a buyer bot facing an unknown seller, or a procurement assistant negotiating with a supplier. In such interactions, the counterpart's LLM, prompts, control…

Machine Learning · Computer Science 2026-05-13 Eilam Shapira , Moshe Tennenholtz , Roi Reichart

AI agentic programming is an emerging paradigm where large language model (LLM)-based coding agents autonomously plan, execute, and interact with tools such as compilers, debuggers, and version control systems. Unlike conventional code…

Software Engineering · Computer Science 2025-09-16 Huanting Wang , Jingzhi Gong , Huawei Zhang , Jie Xu , Zheng Wang

Large language models have recently enabled text-to-CAD systems that synthesize parametric CAD programs (e.g., CadQuery) from natural language prompts. In practice, however, geometric descriptions can be under-specified or internally…

Machine Learning · Computer Science 2026-02-04 Bo Yuan , Zelin Zhao , Petr Molodyk , Bin Hu , Yongxin Chen

Large Language Model (LLM) Agents are an emerging computing paradigm that blends generative machine learning with tools such as code interpreters, web browsing, email, and more generally, external resources. These agent-based systems…

Cryptography and Security · Computer Science 2024-10-23 Xiaohan Fu , Shuheng Li , Zihan Wang , Yihao Liu , Rajesh K. Gupta , Taylor Berg-Kirkpatrick , Earlence Fernandes

Parameter identification for mechanistic Ordinary Differential Equation (ODE) models underpins prediction and control in several applications, yet remains a manual and labor-intensive process: datasets are noisy and partial, models can be…

Computational Engineering, Finance, and Science · Computer Science 2025-09-16 Saakaar Bhatnagar

Most ATP benchmarks embed the final answer within the formal statement -- a convention we call "Easy Mode" -- a design that simplifies the task relative to what human competitors face and may lead to optimistic estimates of model…

Artificial Intelligence · Computer Science 2026-04-20 Chengwu Liu , Yichun Yin , Ye Yuan , Jiaxuan Xie , Botao Li , Siqi Li , Jianhao Shen , Yan Xu , Lifeng Shang , Ming Zhang

Generative artificial intelligence (AI) is versatile for various applications, but security and privacy concerns with third-party AI vendors hinder its broader adoption in sensitive scenarios. Hence, it is essential for users to validate…

Cryptography and Security · Computer Science 2024-06-21 Shu Wang , Kun Sun , Yan Zhai

Current AI agent frameworks commit early to a single interaction protocol, a fixed tool integration strategy, and static user models, limiting their deployment across diverse interaction paradigms. To address these constraints, we introduce…

Artificial Intelligence · Computer Science 2026-03-25 Alfred Shen , Aaron Shen

Temporal action detection (TAD) is a fundamental video understanding task that aims to identify human actions and localize their temporal boundaries in videos. Although this field has achieved remarkable progress in recent years, further…

Agentic data science (ADS) systems are rapidly improving their capability to autonomously analyze, fit, and interpret data, potentially moving towards a future where agents conduct the vast majority of data-science work. However, current…

Artificial Intelligence · Computer Science 2026-05-06 Chandan Singh , Yan Shuo Tan , Weijia Xu , Zelalem Gero , Weiwei Yang , Michel Galley , Jianfeng Gao

Fault detection is crucial in industrial systems to prevent failures and optimize performance by distinguishing abnormal from normal operating conditions. Data-driven methods have been gaining popularity for fault detection tasks as the…

Machine Learning · Computer Science 2024-06-12 Han Sun , Kevin Ammann , Stylianos Giannoulakis , Olga Fink