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Density functional theory (DFT) and machine learning potentials (MLPs) are essential for predicting and understanding materials properties, yet preparing, executing, and analyzing these simulations typically requires extensive scripting,…

Computational Physics · Physics 2026-01-08 Guanghen Liu , Songge Yang , Yu Zhong

Existing LLM-enabled multi-agent frameworks are predominantly limited to digital or simulated environments and confined to narrowly focused knowledge domain, constraining their applicability to complex engineering tasks that require the…

AI agents could accelerate scientific discovery by automating hypothesis formation, experiment design, coding, execution, and analysis, yet existing benchmarks probe narrow skills in simplified settings. To address this gap, we introduce…

Generative models and machine learning promise accelerated material discovery in MOFs for CO2 capture and water harvesting but face significant challenges navigating vast chemical spaces while ensuring synthetizability. Here, we present…

Modern engineering increasingly relies on vast datasets generated by experiments and simulations, driving a growing demand for efficient, reliable, and broadly applicable modeling strategies. There is also heightened interest in developing…

Artificial Intelligence · Computer Science 2025-10-03 Yang Liu , Zaid Abulawi , Abhiram Garimidi , Doyeong Lim

Catalyst discovery is paramount to support access to energy and key chemical feedstocks in a post fossil fuel era. Exhaustive computational searches of large material design spaces using ab-initio methods like density functional theory…

Materials Science · Physics 2022-08-29 Brook Wander , Kirby Broderick , Zachary W. Ulissi

Resume screening is a critical yet time-intensive process in talent acquisition, requiring recruiters to analyze vast volume of job applications while remaining objective, accurate, and fair. With the advancements in Large Language Models…

Computation and Language · Computer Science 2025-05-14 Frank P. -W. Lo , Jianing Qiu , Zeyu Wang , Haibao Yu , Yeming Chen , Gao Zhang , Benny Lo

LLM-based agents deliver state-of-the-art performance across tasks but incur high end-to-end latency on edge devices. We introduce Agent-X, a software-only, accuracy-preserving framework that accelerates both the prefill and decode stages…

Artificial Intelligence · Computer Science 2026-05-12 Jinha Chung , Byeongjun Shin , Jiin Kim , Minsoo Rhu

Chemical reaction engineering is key to industrial might and sustainable chemistry. This will be enabled using smart, efficient catalysts or catalysis ecosystems. This is possible with advanced artificial intelligence and machine learning…

Chemical Physics · Physics 2026-03-09 Rigoberto Advincula , Jihua Chen

Artificial Intelligence (AI) is accelerating the transformation of scientific research paradigms, not only enhancing research efficiency but also driving innovation. We introduce InternAgent, a unified closed-loop multi-agent framework to…

We present an integrated multiagent AI ecosystem for polymer discovery that unifies high-throughput materials workflows, artificial intelligence, and computational modeling within a single Polymer Research Lifecycle (PRL) pipeline. The…

Soft Condensed Matter · Physics 2026-02-03 Mahule Roy , Adib Bazgir , Arthur da Silva Sousa Santos , Yuwen Zhang

AI search depends on linking large language models (LLMs) with vast external knowledge sources. Yet web pages, PDF files, and other raw documents are not inherently LLM-ready: they are long, noisy, and unstructured. Conventional retrieval…

Computation and Language · Computer Science 2025-10-31 Hongjin Qian , Zheng Liu

Autonomous Driving Systems (ADS) are safety-critical, where failures can be severe. While Metamorphic Testing (MT) is effective for fault detection in ADS, existing methods rely heavily on manual effort and lack automation. We present…

Software Engineering · Computer Science 2025-10-23 Linfeng Liang , Chenkai Tan , Yao Deng , Yingfeng Cai , T. Y Chen , Xi Zheng

Understanding long-form video content presents significant challenges due to its temporal complexity and the substantial computational resources required. In this work, we propose an agent-based approach to enhance both the efficiency and…

Computer Vision and Pattern Recognition · Computer Science 2024-10-29 Sullam Jeoung , Goeric Huybrechts , Bhavana Ganesh , Aram Galstyan , Sravan Bodapati

Personal LLM agents increasingly combine foreground reactive interactions with background proactive monitoring, forming long-lived, stateful LLM flows that interleave prefill and token-by-token decode. While modern heterogeneous SoCs…

Distributed, Parallel, and Cluster Computing · Computer Science 2026-01-07 Xinming Wei , Jiahao Zhang , Haoran Li , Jiayu Chen , Haoning Guan , Rui Qu , Maoliang Li , Xiang Chen , Guojie Luo

Scientific research increasingly relies on specialized computational tools, yet effectively utilizing these tools demands substantial domain expertise. While Large Language Models (LLMs) show promise in tool automation, they struggle to…

Artificial Intelligence · Computer Science 2025-07-29 Keyan Ding , Jing Yu , Junjie Huang , Yuchen Yang , Qiang Zhang , Huajun Chen

Large language models (LLMs) have recently demonstrated promising capabilities in chemistry tasks while still facing challenges due to outdated pretraining knowledge and the difficulty of incorporating specialized chemical expertise. To…

Machine Learning · Computer Science 2025-06-13 Mengsong Wu , YaFei Wang , Yidong Ming , Yuqi An , Yuwei Wan , Wenliang Chen , Binbin Lin , Yuqiang Li , Tong Xie , Dongzhan Zhou

Industrial anomaly generation is a crucial method for alleviating the data scarcity problem in anomaly detection tasks. Most existing anomaly synthesis methods rely on single-step generation mechanisms, lacking complex reasoning and…

Computer Vision and Pattern Recognition · Computer Science 2026-04-10 Jiaming Su , Tengchao Yang , Ruikang Zhang , Zhengan Yan , Haoyu Sun , Linfeng Zhang

AI agents are autonomous systems designed to perceive, reason, and act within dynamic environments. With the rapid advancements in generative AI (GenAI), large language models (LLMs) and multimodal large language models (MLLMs) have…

Artificial Intelligence · Computer Science 2025-07-03 Yinwang Ren , Yangyang Liu , Tang Ji , Xun Xu

Agentic AI systems are emerging as powerful tools for automating complex, multi-step tasks across various industries. One such industry is telecommunications, where the growing complexity of next-generation radio access networks (RANs)…

Networking and Internet Architecture · Computer Science 2026-04-16 Sotiris Chatzimiltis , Mahdi Boloursaz Mashhadi , Mohammad Shojafar , Merouane Debbah , Rahim Tafazolli
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