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Large language models applied to vast biological datasets have the potential to transform biology by uncovering disease mechanisms and accelerating drug development. However, current models are often siloed, trained separately on…

Nowadays, metadata information is often given by the authors themselves upon submission. However, a significant part of already existing research papers have missing or incomplete metadata information. German scientific papers come in a…

Information Retrieval · Computer Science 2021-11-11 Azeddine Bouabdallah , Jorge Gavilan , Jennifer Gerbl , Prayuth Patumcharoenpol

We present a multimodal search tool that facilitates retrieval of chemical reactions, molecular structures, and associated text from scientific literature. Queries may combine molecular diagrams, textual descriptions, and reaction data,…

High-throughput computational materials design promises to greatly accelerate the process of discovering new materials and compounds, and of optimizing their properties. The large databases of structures and properties that result from…

Chemical Physics · Physics 2016-11-22 Sandip De , Felix Musil , Teresa Ingram , Carsten Baldauf , Michele Ceriotti

As scientific research becomes increasingly complex, innovative tools are needed to manage vast data, facilitate interdisciplinary collaboration, and accelerate discovery. Large language models (LLMs) are now evolving into LLM-based…

Artificial Intelligence · Computer Science 2026-02-03 Shuo Ren , Can Xie , Pu Jian , Zhenjiang Ren , Chunlin Leng , Jiajun Zhang

Unstructured data formats account for over 80% of the data currently stored, and extracting value from such formats remains a considerable challenge. In particular, current approaches for managing unstructured documents do not support…

The exponential growth of data-driven systems and AI technologies has intensified the demand for high-quality web-sourced datasets. While existing datasets have proven valuable, conventional web data collection approaches face significant…

Corpus distillation for biomedical large language models (LLMs) seeks to address the pressing challenge of insufficient quantity and quality in open-source annotated scientific corpora, which remains a bottleneck for effective LLM training…

Computation and Language · Computer Science 2025-12-19 Meng Xiao , Xunxin Cai , Qingqing Long , Chengrui Wang , Yuanchun Zhou , Hengshu Zhu

AI agents are increasingly used to solve complex, multi-step tasks, but existing multi-agent frameworks remain brittle as workflows grow in scale and depth. Small errors at intermediate stages can propagate through agent interactions, while…

Artificial Intelligence · Computer Science 2026-05-26 Andy Xu , Yu-Wing Tai

Agentic systems, AI architectures that autonomously execute multi-step workflows to achieve complex goals, are often built using repeated large language model (LLM) calls for closed-set decision tasks such as routing, shortlisting, gating,…

Computation and Language · Computer Science 2026-02-19 Ido Levy , Eilam Shapira , Yinon Goldshtein , Avi Yaeli , Nir Mashkif , Segev Shlomov

Agentic discovery has shown that LLM-driven search can find novel algorithms, designs, and code under benchmark conditions. Translating the paradigm to multi-system data backends surfaces a harder problem: the search space is heterogeneous,…

Artificial Intelligence · Computer Science 2026-05-27 Shanshan Ye , Duo Lu

As large language models (LLMs) become more specialized, we envision a future where millions of expert LLMs exist, each trained on proprietary data and excelling in specific domains. In such a system, answering a query requires selecting a…

We propose a novel framework for summarizing structured enterprise data across multiple dimensions using large language model (LLM)-based agents. Traditional table-to-text models often lack the capacity to reason across hierarchical…

Artificial Intelligence · Computer Science 2025-08-12 Amit Dhanda

Recent advances in autonomous digital agents from industry (e.g., Manus AI and Gemini's research mode) highlight potential for structured tasks by autonomous decision-making and task decomposition; however, it remains unclear to what extent…

Artificial Intelligence · Computer Science 2025-09-03 Yen-Che Chien , Kuang-Da Wang , Wei-Yao Wang , Wen-Chih Peng

This research was focused on the efficient collection of experimental Metal-Organic Framework (MOF) data from scientific literature to address the challenges of accessing hard-to-find data and improving the quality of information available…

Materials Science · Physics 2024-04-23 Wonseok Lee , Yeonghun Kang , Taeun Bae , Jihan Kim

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

This paper presents a large language model (LLM) agent named AgentCAT, which extracts and analyzes catalytic reaction data from chemical engineering papers, %and supports natural language based interactive analysis of the extracted data.…

Chemical Physics · Physics 2026-02-24 Wei Yang , Zihao Liu , Tao Tan , Xiao Hu , Hong Xie , Lulu Li Xin Li , Jianyu Han , Defu Lian , Mao Ye

Recent advances in Large Language Models (LLMs) have significantly improved table understanding tasks such as Table Question Answering (TableQA), yet challenges remain in ensuring reliability, scalability, and efficiency, especially in…

Computation and Language · Computer Science 2026-04-22 Sieun Hyeon , Jusang Oh , Sunghwan Steve Cho , Jaeyoung Do

Autoformalization serves a crucial role in connecting natural language and formal reasoning. This paper presents MASA, a novel framework for building multi-agent systems for autoformalization driven by Large Language Models (LLMs). MASA…

Computation and Language · Computer Science 2025-10-13 Lan Zhang , Marco Valentino , André Freitas

Large language model (LLM)-based multi-agent systems (MASs) are a recent but rapidly evolving technology with the potential to transform chemical engineering by decomposing complex workflows into teams of collaborative agents with…

Multiagent Systems · Computer Science 2025-08-12 Sophia Rupprecht , Qinghe Gao , Tanuj Karia , Artur M. Schweidtmann