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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

Topological magnons give rise to possibilities for engineering novel spintronics devices with critical applications in quantum information and computation, due to its symmetry-protected robustness and low dissipation. However, to make…

Bayesian optimization (BO) is a powerful tool for scientific discovery in chemistry, yet its efficiency is often hampered by the sparse experimental data and vast search space. Here, we introduce ChemBOMAS: a large language model…

Topological materials--including insulators (TIs) and semimetals (TSMs)--hold immense promise for quantum technologies, yet their discovery remains constrained by the high computational cost of first-principles calculations and the slow,…

Materials Science · Physics 2026-02-27 Arif Ullah , Rajibul Islam , Ghulam Hussain , Zahir Muhammad , Xiaoguang Li , Ming Yang

Current deep learning approaches for physiological signal monitoring suffer from static topologies and constant energy consumption. We introduce SGEMAS (Self-Growing Ephemeral Multi-Agent System), a bio-inspired architecture that treats…

Neural and Evolutionary Computing · Computer Science 2025-12-18 Mustapha Hamdi

We aim at designing language agents with greater autonomy for crystal materials discovery. While most of existing studies restrict the agents to perform specific tasks within predefined workflows, we aim to automate workflow planning given…

Artificial Intelligence · Computer Science 2025-06-10 Lianhao Zhou , Hongyi Ling , Keqiang Yan , Kaiji Zhao , Xiaoning Qian , Raymundo Arróyave , Xiaofeng Qian , Shuiwang Ji

The aerodynamic design of turbomachinery is a complex and tightly coupled multi-stage process involving geometry generation, performance prediction, optimization, and high-fidelity physical validation. Existing intelligent design approaches…

Artificial Intelligence · Computer Science 2026-04-10 Juan Du , Yueteng Wu , Pan Zhao , Yuze Liu , Min Zhang , Xiaobin Xu , Xinglong Zhang

To accelerate mechanical design and enhance design quality and innovation, we present a Multidisciplinary Design and Optimization (MDO) Agent driven by Large Language Models (LLMs). The agent semi-automates the end-to-end workflow by…

Human-Computer Interaction · Computer Science 2025-11-25 Bingkun Guo , Wentian Li , Xiaojian Liu , Jiaqi Luo , Zibin Yu , Dalong Dong , Shuyou Zhang , Yiming Zhang

Recent progress in large language model (LLM)-based multi-agent collaboration highlights the power of structured communication in enabling collective intelligence. However, existing methods largely rely on static or graph-based inter-agent…

Artificial Intelligence · Computer Science 2025-11-04 Song Wang , Zhen Tan , Zihan Chen , Shuang Zhou , Tianlong Chen , Jundong Li

Large Language Model (LLM)-empowered multi-agent systems extend the cognitive boundaries of individual agents through disciplined collaboration and interaction, while constructing these systems often requires labor-intensive manual designs.…

Machine Learning · Computer Science 2025-06-10 Guibin Zhang , Luyang Niu , Junfeng Fang , Kun Wang , Lei Bai , Xiang Wang

Large language model (LLM)-based multi-agent systems have emerged as a powerful paradigm for enabling autonomous agents to solve complex tasks. As these systems scale in complexity, cost becomes an important consideration for practical…

Multiagent Systems · Computer Science 2025-11-27 Liming Yang , Junyu Luo , Xuanzhe Liu , Yiling Lou , Zhenpeng Chen

Metal-organic frameworks (MOFs) offer a vast design space, and as such, computational simulations play a critical role in predicting their structural and physicochemical properties. However, MOF simulations remain difficult to access…

Artificial Intelligence · Computer Science 2026-04-01 Jaewoong Lee , Taeun Bae , Jihan Kim

We present a topology grounded, multiscale simulation platform for morphogenesis and biological active matter. Morphogenesis and biological active matter represent keystone problems in biology with additional, far-reaching implications…

Large Language Models (LLMs) have shown remarkable performance in completing various tasks. However, solving complex problems often requires the coordination of multiple agents, raising a fundamental question: how to effectively select and…

Computation and Language · Computer Science 2026-04-02 Eric Hanchen Jiang , Levina Li , Rui Sun , Xiao Liang , Yubei Li , Yuchen Wu , Haozheng Luo , Hengli Li , Zhi Zhang , Zhaolu Kang , Kai-Wei Chang , Ying Nian Wu

Building Large Language Model agents that expand their capabilities by interacting with external tools represents a new frontier in AI research and applications. In this paper, we introduce InfoAgent, a deep research agent powered by an…

Large Language Models (LLMs) excel at both informal and formal (e.g. Lean 4) mathematical reasoning but still struggle with autoformalisation, the task of transforming informal into formal mathematical statements. Autoformalisation helps…

Computation and Language · Computer Science 2025-10-15 Yupei Li , Philipp Borchert , Gerasimos Lampouras

Optimizing communication topology in LLM-based multi-agent system is critical for enabling collective intelligence. Existing methods mainly rely on spatio-temporal interaction paradigms, where the sequential execution of multi-round…

Multiagent Systems · Computer Science 2026-04-17 Rui Sun , Jie Ding , Chenghua Gong , Tianjun Gu , Yihang Jiang , Juyuan Zhang , Liming Pan , Linyuan Lü

While multi-agent systems (MAS) have demonstrated superior performance over single-agent approaches in complex reasoning tasks, they often suffer from significant computational inefficiencies. Existing frameworks typically deploy large…

Artificial Intelligence · Computer Science 2026-01-27 Jingbo Wang , Sendong Zhao , Jiatong Liu , Haochun Wang , Wanting Li , Bing Qin , Ting Liu

One of the main goals and challenges of materials discovery is to find the best candidates for each interest property or application. Machine learning rises in this context to efficiently optimize this search, exploring the immense…

Materials Science · Physics 2021-08-04 Gabriel R. Schleder , Bruno Focassio , Adalberto Fazzio

Topology is critical in tubular structures such as blood vessels, nerve fibers, and road networks, where connectivity and loop structure govern downstream functional analysis. Vision-Language Models (VLMs) are promising candidates for…

Computer Vision and Pattern Recognition · Computer Science 2026-05-14 Meilong Xu , Qingqiao Hu , Xiaoling Hu , Shahira Abousamra , Xin Yu , Weimin Lyu , Kehan Qi , Dimitris Samaras , Chao Chen
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