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Foundation models face growing compute and memory bottlenecks, hindering deployment on resource-limited platforms. While compression techniques such as pruning and quantization are widely used, most rely on uniform heuristics that ignore…

机器学习 · 计算机科学 2025-09-09 Sadegh Jafari , Aishwarya Sarkar , Mohiuddin Bilwal , Ali Jannesari

Materials discovery and design aim to find compositions and structures with desirable properties over highly complex and diverse physical spaces. Traditional solutions, such as high-throughput simulations or machine learning, often rely on…

Machine learning has revolutionized materials design, yet predicting complex properties like alloy ductility remains challenging due to the influence of processing conditions and microstructural features that resist quantification through…

材料科学 · 物理学 2025-06-17 Yongqian Peng , Zhouran Zhang , Longhui Zhang , Fengyuan Zhao , Yahao Li , Yicong Ye , Shuxin Bai

Despite rapid progress in AI agents for enterprise automation and decision-making, their real-world deployment and further performance gains remain constrained by limited data quality and quantity, complex real-world reasoning demands,…

人工智能 · 计算机科学 2026-03-24 Xi Yang , Aurelie Lozano , Naoki Abe , Bhavya , Saurabh Jha , Noah Zheutlin , Rohan R. Arora , Yu Deng , Daby M. Sow

Crystalline materials, with symmetrical and periodic structures, exhibit a wide spectrum of properties and have been widely used in numerous applications across electronics, energy, and beyond. For crystalline materials discovery,…

计算工程、金融与科学 · 计算机科学 2026-02-11 Zhenzhong Wang , Haowei Hua , Wanyu Lin , Ming Yang , Kay Chen Tan

The constant demand for new functional materials calls for efficient strategies to accelerate the materials design and discovery. In addressing this challenge, machine learning generative models can offer promising opportunities since they…

材料科学 · 物理学 2020-06-24 Sungwon Kim , Juhwan Noh , Geun Ho Gu , Alán Aspuru-Guzik , Yousung Jung

Advancements in artificial intelligence for molecular science are necessitating a paradigm shift from purely data-driven predictions to knowledge-guided computational reasoning. Existing molecular models are predominantly proprietary,…

机器学习 · 计算机科学 2026-03-16 Pengfei Liu , Shuang Ge , Jun Tao , Zhixiang Ren

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…

计算机视觉与模式识别 · 计算机科学 2026-03-19 Sankalp Pandey , Xuan-Bac Nguyen , Hoang-Quan Nguyen , Tim Faltermeier , Nicholas Borys , Hugh Churchill , Khoa Luu

Inverse design of materials has significantly advanced target-driven formulation optimization, yet existing materials machine learning benchmarks remain limited to forward property prediction, failing to systematically evaluate inverse…

材料科学 · 物理学 2026-05-27 Linhan Wu , Chenxi Wang , Chuhan Yang , Zhengwei Yang , Yuyang Liu

Retrieval-Augmented Generation (RAG) has emerged as a powerful framework to overcome the knowledge limitations of Large Language Models (LLMs) by integrating external retrieval with language generation. While early RAG systems based on…

人工智能 · 计算机科学 2025-06-13 Jintao Liang , Gang Su , Huifeng Lin , You Wu , Rui Zhao , Ziyue Li

The integration of experimental technologies with large language models (LLMs) is transforming scientific research. It positions AI as a versatile research assistant rather than a mere problem-solving tool. In the field of power systems,…

计算与语言 · 计算机科学 2025-05-20 Mengshuo Jia , Zeyu Cui , Gabriela Hug

Machine learning has revolutionized many fields, including materials science. However, predicting properties of crystalline materials using machine learning faces challenges in input encoding, output versatility, and interpretability. We…

材料科学 · 物理学 2025-05-22 Haosheng Xu , Dongheng Qian , Jing Wang

Multi-agent systems (MAS) extend large language models (LLMs) from independent single-model reasoning to coordinative system-level intelligence. While existing LLM agents depend on text-based mediation for reasoning and communication, we…

As multimodal language models play an increasingly important role in scientific research, materials science offers a critical testbed due to its interdisciplinary, multimodal, and application-driven nature. However, existing materials…

人工智能 · 计算机科学 2026-05-29 Wanhao Liu , Jiaqing Xie , Qian Tan , Weida Wang , Jue Wang , Ran Sun , Zhuo Yang , Wanli Ouyang , Lei Bai , Tianfan Fu , Lu Chen , Xin Chen , Yuqiang Li

We introduce Agentic Reasoning, a framework that enhances large language model (LLM) reasoning by integrating external tool-using agents. Agentic Reasoning dynamically leverages web search, code execution, and structured memory to address…

人工智能 · 计算机科学 2025-07-16 Junde Wu , Jiayuan Zhu , Yuyuan Liu , Min Xu , Yueming Jin

Large Language Models (LLMs) are increasingly deployed as reasoning systems, where reasoning paradigms - such as Chain-of-Thought (CoT) and multi-agent systems (MAS) - play a critical role, yet their relative effectiveness and cost-accuracy…

机器学习 · 计算机科学 2026-01-21 Yapeng Li , Jiakuo Yu , Zhixin Liu , Xinnan Liu , Jing Yu , Songze Li , Tonghua Su

Large language models (LLMs) are increasingly being used in materials science. However, little attention has been given to benchmarking and standardized evaluation for LLM-based materials property prediction, which hinders progress. We…

Retrieval-Augmented Generation (RAG) enables large language models (LLMs) to access external knowledge sources, but the effectiveness of RAG relies on the coordination between the retriever and the generator. Since these components are…

计算与语言 · 计算机科学 2025-09-24 Junlin Wang , Zehao Wu , Shaowei Lu , Yanlan Li , Xinghao Huang

On LongMemEval-500, ZenBrain matches a long-context oracle's binary-judge accuracy to within 4.5 pp ($47.7\%$ vs. $52.2\%$; $91.3\%$) at $1/106^\text{th}$ of the per-query token cost (App. F.5-F.6, Fig. 2), and wins all 12 head-to-head…

人工智能 · 计算机科学 2026-05-05 Alexander Bering

Enterprise meeting environments require AI assistants that handle diverse operational tasks, from rapid fact checking during live discussions to cross meeting analysis for strategic planning, under strict latency, cost, and privacy…

人工智能 · 计算机科学 2026-02-04 Yuelin Hu , Jun Xu , Bingcong Lu , Zhengxue Cheng , Hongwei Hu , Ronghua Wu , Li Song