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The design of alloys is a multi-scale problem that requires a holistic approach that involves retrieving relevant knowledge, applying advanced computational methods, conducting experimental validations, and analyzing the results, a process…

Artificial Intelligence · Computer Science 2024-07-16 Alireza Ghafarollahi , Markus J. Buehler

The convergence of artificial intelligence and materials science presents a transformative opportunity, but achieving true acceleration in discovery requires moving beyond task-isolated, fine-tuned models toward agentic systems that plan,…

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…

The transition from optical identification of 2D quantum materials to practical device fabrication requires dynamic reasoning beyond the detection accuracy. While recent domain-specific Multimodal Large Language Models (MLLMs) successfully…

Computer Vision and Pattern Recognition · Computer Science 2026-03-19 Sankalp Pandey , Xuan-Bac Nguyen , Hoang-Quan Nguyen , Tim Faltermeier , Nicholas Borys , Hugh Churchill , Khoa Luu

The urgent need for building decarbonization calls for a paradigm shift in future autonomous building energy operation, from human-intensive engineering workflows toward intelligent agents that interact with physics-grounded digital…

Systems and Control · Electrical Eng. & Systems 2026-01-29 Zixin Jiang , Weili Xu , Bing Dong

In modern engineering practice, human engineers collaborate in specialized teams to design complex products, with each expert completing their respective tasks while communicating and exchanging results and data with one another. While this…

Artificial Intelligence · Computer Science 2025-11-04 Ran Xu , Yupeng Qi , Jingsen Feng , Xu Chu

Designing inorganic crystalline materials with tailored properties is critical to technological innovation, yet current generative computational methods often struggle to efficiently explore desired targets with sufficient interpretability.…

Materials Science · Physics 2025-12-29 Izumi Takahara , Teruyasu Mizoguchi , Bang Liu

Artificial intelligence (AI) agents are emerging as transformative tools in drug discovery, with the ability to autonomously reason, act, and learn through complicated research workflows. Building on large language models (LLMs) coupled…

Artificial Intelligence (AI), especially AI agents, is increasingly being applied to chemistry, healthcare, and manufacturing to enhance productivity. In this review, we discuss the progress of AI and agentic AI in areas related to, and…

Generative AI faces many challenges when entering the product design workflow, such as interface usability and interaction patterns. Therefore, based on design thinking and design process, we developed the DesignGPT multi-agent…

Artificial Intelligence · Computer Science 2023-11-21 Shiying Ding , Xinyi Chen , Yan Fang , Wenrui Liu , Yiwu Qiu , Chunlei Chai

Human Intelligence (HI) excels at combining basic skills to solve complex tasks. This capability is vital for Artificial Intelligence (AI) and should be embedded in comprehensive AI Agents, enabling them to harness expert models for complex…

Artificial Intelligence · Computer Science 2023-11-06 Yingqiang Ge , Wenyue Hua , Kai Mei , Jianchao Ji , Juntao Tan , Shuyuan Xu , Zelong Li , Yongfeng Zhang

Large Language Models (LLMs) have emerged as powerful tools for accelerating scientific discovery, yet their static knowledge and hallucination issues hinder autonomous research applications. Recent advances integrate LLMs into agentic…

Artificial Intelligence · Computer Science 2025-12-23 Zeyu Xia , Jinzhe Ma , Congjie Zheng , Shufei Zhang , Yuqiang Li , Hang Su , P. Hu , Changshui Zhang , Xingao Gong , Wanli Ouyang , Lei Bai , Dongzhan Zhou , Mao Su

The rapid discovery of materials is constrained by the lack of large, machine-readable datasets that couple performance metrics with structural context. Existing databases are either small, manually curated, or biased toward first…

Machine Learning · Computer Science 2026-03-10 Subham Ghosh , Abhishek Tewari

The rapid evolution of artificial intelligence, particularly large language models, presents unprecedented opportunities for materials science research. We proposed and developed an AI materials scientist named MatPilot, which has shown…

Physics and Society · Physics 2024-11-14 Ziqi Ni , Yahao Li , Kaijia Hu , Kunyuan Han , Ming Xu , Xingyu Chen , Fengqi Liu , Yicong Ye , Shuxin Bai

In the field of materials science, comprehending material properties is often hindered by the complexity of datasets originating from various sources. This study introduces the Automated Model Training (AMT) Graphical User Interface (GUI),…

Materials Science · Physics 2024-08-06 Mohamed Bilal Shakeel , Samir Brahim Belhaouari , Fedwa El Mellouhi

A key challenge in artificial intelligence is the creation of systems capable of autonomously advancing scientific understanding by exploring novel domains, identifying complex patterns, and uncovering previously unseen connections in vast…

Artificial Intelligence · Computer Science 2024-09-10 Alireza Ghafarollahi , Markus J. Buehler

The development of modern civil industry, energy and information technology is inseparable from the rapid explorations of new materials, which are hampered by months to years of painstaking attempts, resulting in only a small fraction of…

Chemical Physics · Physics 2023-03-22 Zhilong Wang , Junfei Cai , An Chen , Yanqiang Han , Kehao Tao , Simin Ye , Shiwei Wang , Imran Ali , Jinjin Li

The rapid advancement of Generative AI has catalyzed the emergence of autonomous AI agents, presenting unprecedented challenges for enterprise computing infrastructures. Current enterprise API architectures are predominantly designed for…

Software Engineering · Computer Science 2025-02-26 Vaibhav Tupe , Shrinath Thube

The promising potential of AI and network convergence in improving networking performance and enabling new service capabilities has recently attracted significant interest. Existing network AI solutions, while powerful, are mainly built…

Networking and Internet Architecture · Computer Science 2025-05-13 Yong Xiao , Guangming Shi , Ping Zhang

We present APT, an advanced Large Language Model (LLM)-driven framework that enables autonomous agents to construct complex and creative structures within the Minecraft environment. Unlike previous approaches that primarily concentrate on…

Machine Learning · Computer Science 2024-12-03 Jun Yu Chen , Tao Gao
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