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The discovery of materials with tailored properties is increasingly reliant on computational methods. However, the fragmented landscape of existing software often hinders the seamless integration of large-scale structure prediction with…

Materials Science · Physics 2026-04-24 Jiexi Song , Aixian She , Changpeng Song , Diwei Shi , Fengyuan Xuan , Chongde Cao

The field of Artificial Intelligence is undergoing a transition from Generative AI -- probabilistic generation of text and images -- to Agentic AI, in which autonomous systems execute actions within external environments on behalf of users.…

Artificial Intelligence · Computer Science 2026-03-02 Sheng Cao , Zhao Chang , Chang Li , Hannan Li , Liyao Fu , Ji Tang

Learning to use feature-rich software is a persistent challenge, but generative AI tools promise to lower this barrier by replacing complex navigation with natural language prompts. We investigated how people approach prompt-based tools for…

Human-Computer Interaction · Computer Science 2026-04-01 Kanak Gautam , Poorvi Bhatia , Parmit K. Chilana

In large organisations, knowledge is mainly shared in meetings, which takes up significant amounts of work time. Additionally, frequent in-person meetings produce inconsistent documentation -- official minutes, personal notes, presentations…

Computation and Language · Computer Science 2025-07-23 Simon Baeuerle , Max Radyschevski , Ulrike Pado

As generative AI (GenAI) agents become more common in enterprise settings, they introduce security challenges that differ significantly from those posed by traditional systems. These agents are not just LLMs; they reason, remember, and act,…

Cryptography and Security · Computer Science 2025-05-06 Vineeth Sai Narajala , Om Narayan

Automating experimental protocol design and execution remains as a fundamental bottleneck in realizing self-driving laboratories. We introduce PRISM (Protocol Refinement through Intelligent Simulation Modeling), a framework that automates…

The adoption of machine learning (ML) and deep learning methods has revolutionized molecular medicine by driving breakthroughs in genomics, transcriptomics, drug discovery, and biological systems modeling. The increasing quantity,…

The transition from neural machine translation to agentic workflows has revolutionized Automated Program Repair (APR). However, existing agents, despite their advanced reasoning capabilities, frequently suffer from the ``Intent Gap'' -- the…

Software Engineering · Computer Science 2026-04-21 Yongchao Wang , Zhiqiu Huang

Traditional drug discovery programs are being transformed by the advent of machine learning methods. Among these, Generative AI methods (GM) have gained attention due to their ability to design new molecules and enhance specific properties…

A salient characteristic of pre-trained language models (PTLMs) is a remarkable improvement in their generalization capability and emergence of new capabilities with increasing model capacity and pre-training dataset size. Consequently, we…

Large language models (LLMs) are catalyzing the development of autonomous AI research agents for scientific and engineering discovery. We present FM Agent, a novel and general-purpose multi-agent framework that leverages a synergistic…

Generative AI agents, software systems powered by Large Language Models (LLMs), are emerging as a promising approach to automate cybersecurity tasks. Among the others, penetration testing is a challenging field due to the task complexity…

Cryptography and Security · Computer Science 2024-10-29 Luca Gioacchini , Marco Mellia , Idilio Drago , Alexander Delsanto , Giuseppe Siracusano , Roberto Bifulco

Large Language Models can carry out human-like conversations in diverse settings, responding to user requests for tasks and knowledge. However, existing conversational agents implemented with LLMs often struggle with hallucination,…

Artificial Intelligence · Computer Science 2025-06-18 Harshit Joshi , Shicheng Liu , James Chen , Robert Weigle , Monica S. Lam

Large Language Model (LLM) agents have demonstrated remarkable capabilities in organizing and executing complex tasks, and many such agents are now widely used in various application scenarios. However, developing these agents requires…

Artificial Intelligence · Computer Science 2025-10-01 Chenglin Yu , Yang Yu , Songmiao Wang , Yucheng Wang , Yifan Yang , Jinjia Li , Ming Li , Hongxia Yang

Recent multimodal generation models have achieved remarkable progress on general-purpose generation tasks, yet continue to struggle with complex instructions and specialized downstream tasks. Inspired by the success of advanced agent…

Computer Vision and Pattern Recognition · Computer Science 2026-03-31 Zefeng He , Siyuan Huang , Xiaoye Qu , Yafu Li , Tong Zhu , Yu Cheng , Yang Yang

Rapid advances in Large Language Models (LLMs) create new opportunities by enabling efficient exploration of broad, complex design spaces. This is particularly valuable in computer architecture, where performance depends on…

Artificial Intelligence · Computer Science 2026-04-29 Alexander Blasberg , Vasilis Kypriotis , Dimitrios Skarlatos

Scaling data volume and diversity is critical for generalizing embodied intelligence. While synthetic data generation offers a scalable alternative to expensive physical data acquisition, existing pipelines remain fragmented and…

Despite significant advances in LLM-driven GUI agents, the field remains constrained by the challenge of reconciling high-fidelity realism with verifiable evaluation accuracy. To address this, we introduce NaturalGAIA, a verifiable…

Artificial Intelligence · Computer Science 2026-04-21 Zihan Zheng , Tianle Cui , Taoran Wang , Fengtao Wang , Jiahui Pan , Lewei He , Qianglong Chen

Modern engineering design platforms excel at discipline-specific tasks such as CAD, CAM, and CAE, but often lack native systems engineering frameworks. This creates a disconnect where system-level requirements and architectures are managed…

Software Engineering · Computer Science 2026-03-05 H. Sinan Bank , Daniel R. Herber

This paper introduces a multi-agent framework guided by Large Language Models (LLMs) to assist in the early stages of engineering design, a phase often characterized by vast parameter spaces and inherent uncertainty. Operating under a…

Artificial Intelligence · Computer Science 2026-04-21 Varun Kumar , George Em Karniadakis