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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…

Machine Learning · Computer Science 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…

Computation and Language · Computer Science 2025-05-22 Tong Xie , Yuwei Wan , Yixuan Liu , Yuchen Zeng , Shaozhou Wang , Wenjie Zhang , Clara Grazian , Chunyu Kit , Wanli Ouyang , Dongzhan Zhou , Bram Hoex

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…

Materials Science · Physics 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,…

Artificial Intelligence · Computer Science 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,…

Computational Engineering, Finance, and Science · Computer Science 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…

Materials Science · Physics 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,…

Machine Learning · Computer Science 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…

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

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…

Materials Science · Physics 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…

Artificial Intelligence · Computer Science 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,…

Computation and Language · Computer Science 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…

Materials Science · Physics 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…

Computation and Language · Computer Science 2025-12-09 Jiaru Zou , Xiyuan Yang , Ruizhong Qiu , Gaotang Li , Katherine Tieu , Pan Lu , Ke Shen , Hanghang Tong , Yejin Choi , Jingrui He , James Zou , Mengdi Wang , Ling Yang

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…

Artificial Intelligence · Computer Science 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…

Artificial Intelligence · Computer Science 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…

Machine Learning · Computer Science 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…

Materials Science · Physics 2024-12-03 Andre Niyongabo Rubungo , Kangming Li , Jason Hattrick-Simpers , Adji Bousso Dieng

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…

Computation and Language · Computer Science 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…

Artificial Intelligence · Computer Science 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…

Artificial Intelligence · Computer Science 2026-02-04 Yuelin Hu , Jun Xu , Bingcong Lu , Zhengxue Cheng , Hongwei Hu , Ronghua Wu , Li Song