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Scientific inquiry requires systems-level reasoning that integrates heterogeneous experimental data, cross-domain knowledge, and mechanistic evidence into coherent explanations. While Large Language Models (LLMs) offer inferential…

Artificial Intelligence · Computer Science 2026-01-09 Isabella A. Stewart , Markus J. Buehler

Recent advancements have highlighted that Large Language Models (LLMs) are prone to hallucinations when solving complex reasoning problems, leading to erroneous results. To tackle this issue, researchers incorporate Knowledge Graphs (KGs)…

Artificial Intelligence · Computer Science 2025-02-19 Ben Liu , Jihai Zhang , Fangquan Lin , Cheng Yang , Min Peng , Wotao Yin

Various human-designed prompt engineering techniques have been proposed to improve problem solvers based on Large Language Models (LLMs), yielding many disparate code bases. We unify these approaches by describing LLM-based agents as…

Artificial Intelligence · Computer Science 2024-08-23 Mingchen Zhuge , Wenyi Wang , Louis Kirsch , Francesco Faccio , Dmitrii Khizbullin , Jürgen Schmidhuber

The Materials Genome Initiative catalyzed the proliferation of centralized platforms--SaaS, PaaS, and IaaS--that aggregate computational and experimental resources for accelerated materials discovery. In parallel, breakthroughs in large…

Materials Science · Physics 2026-05-14 Peng Kang , Bixuan Li , Xiaoya Huang , Shuo Shi , Weiqiao Zhou , Zhen Li , Yu Liu , Lei Zheng

Integrating large language models (LLMs) with knowledge graphs derived from domain-specific data represents an important advancement towards more powerful and factual reasoning. As these models grow more capable, it is crucial to enable…

Artificial Intelligence · Computer Science 2024-04-19 Stefan Dernbach , Khushbu Agarwal , Alejandro Zuniga , Michael Henry , Sutanay Choudhury

Large Language Model (LLM) agents have demonstrated remarkable capabilities in organizing and executing complex tasks, and many such agents are now widely used in various application scenarios. However, developing these agents requires…

Artificial Intelligence · Computer Science 2025-10-01 Chenglin Yu , Yang Yu , Songmiao Wang , Yucheng Wang , Yifan Yang , Jinjia Li , Ming Li , Hongxia Yang

The era of foundation models has revolutionized AI research, yet Graph Foundation Models (GFMs) remain constrained by the scarcity of large-scale graph corpora. Traditional graph data synthesis techniques primarily focus on simplistic…

Machine Learning · Computer Science 2025-05-06 Enjun Du , Xunkai Li , Tian Jin , Zhihan Zhang , Rong-Hua Li , Guoren Wang

Large Language Model (LLM)-based agents have demonstrated strong capabilities across a wide range of tasks, and their application in the medical domain holds particular promise due to the demand for high generalizability and reliance on…

Artificial Intelligence · Computer Science 2025-08-18 Yangyang Zhuang , Wenjia Jiang , Jiayu Zhang , Ze Yang , Joey Tianyi Zhou , Chi Zhang

Large language models (LLMs) have shown remarkable multimodal information processing and reasoning ability. When equipped with tools through function calling and enhanced with retrieval-augmented techniques, compound LLM-based systems can…

Machine Learning · Computer Science 2025-11-06 Borun Shi , Ioannis Panagiotas

Large language models (LLMs) and agent-based frameworks have advanced rapidly, enabling diverse applications. Yet, with the proliferation of models and agentic strategies, practitioners face substantial uncertainty in selecting the best…

Computation and Language · Computer Science 2025-10-08 Zheyuan Zhang , Kaiwen Shi , Zhengqing Yuan , Zehong Wang , Tianyi Ma , Keerthiram Murugesan , Vincent Galassi , Chuxu Zhang , Yanfang Ye

The rapid advancement of intelligent agents and Large Language Models (LLMs) is reshaping the pervasive computing field. Their ability to perceive, reason, and act through natural language understanding enables autonomous problem-solving in…

Artificial Intelligence · Computer Science 2025-12-19 Gianni Molinari , Fabio Ciravegna

Generative AI, particularly Large Language Models, increasingly integrates graph-based representations to enhance reasoning, retrieval, and structured decision-making. Despite rapid advances, there remains limited clarity regarding when,…

Artificial Intelligence · Computer Science 2026-04-21 Hamed Jelodar , Samita Bai , Mohammad Meymani , Parisa Hamedi , Roozbeh Razavi-Far , Ali Ghorbani

Transformer neural networks show promising capabilities, in particular for uses in materials analysis, design and manufacturing, including their capacity to work effectively with both human language, symbols, code, and numerical data. Here…

Computation and Language · Computer Science 2023-11-01 Markus J. Buehler

Curating knowledge from multiple siloed sources that contain both structured and unstructured data is a major challenge in many real-world applications. Pattern matching and querying represent fundamental tasks in modern data analytics that…

Databases · Computer Science 2024-11-14 Sumit Purohit , George Chin , Patrick S Mackey , Joseph A Cottam

Advancements in large language models (LLMs) allow them to address diverse questions using human-like interfaces. Still, limitations in their training prevent them from answering accurately in scenarios that could benefit from multiple…

Artificial Intelligence · Computer Science 2025-04-09 Yoshitaka Inoue , Tianci Song , Xinling Wang , Augustin Luna , Tianfan Fu

Although large language models (LLMs) have revolutionized natural language processing capabilities, their practical implementation as autonomous multi-agent systems (MAS) for industrial problem-solving encounters persistent barriers.…

Computation and Language · Computer Science 2025-10-30 Hui Yi Leong , Yuheng Li , Yuqing Wu , Wenwen Ouyang , Wei Zhu , Jiechao Gao , Wei Han

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

Autonomous materials research systems allow scientists to fail smarter, learn faster, and spend less resources in their studies. As these systems grow in number, capability, and complexity, a new challenge arises - how will they work…

Multiagent Systems · Computer Science 2023-03-21 A. Gilad Kusne , Austin McDannald

Flowcharts are a critical tool for visualizing decision-making processes. However, their non-linear structure and complex visual-textual relationships make it challenging to interpret them using LLMs, as vision-language models frequently…

Computation and Language · Computer Science 2025-06-03 Manan Suri , Puneet Mathur , Nedim Lipka , Franck Dernoncourt , Ryan A. Rossi , Vivek Gupta , Dinesh Manocha

Large language models (LLMs) exhibit strong symbolic and compositional reasoning, yet they struggle with time series question answering as the data is typically transformed into an LLM-compatible modality, e.g., serialized text, plotted…

Artificial Intelligence · Computer Science 2026-04-08 Penghang Liu , Elizabeth Fons , Annita Vapsi , Mohsen Ghassemi , Svitlana Vyetrenko , Daniel Borrajo , Vamsi K. Potluru , Manuela Veloso