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Compositionally complex solid solution electrocatalysts span vast composition spaces, and even one materials system can contain more candidate compositions than can be measured exhaustively. Here we evaluate a label-free screening strategy…

Materials Science · Physics 2026-03-11 Lei Zhang , Markus Stricker

Document parsing (DP) transforms unstructured or semi-structured documents into structured, machine-readable representations, enabling downstream applications such as knowledge base construction and retrieval-augmented generation (RAG).…

The widespread application of multimodal machine learning models like GPT-4 has revolutionized various research fields including computer vision and natural language processing. However, its implementation in materials informatics remains…

Materials Science · Physics 2023-09-12 Sheng Gong , Shuo Wang , Taishan Zhu , Yang Shao-Horn , Jeffrey C. Grossman

Multimodal Large Language Models demonstrate strong performance on natural image understanding, yet exhibit limited capability in interpreting scientific images, including but not limited to schematic diagrams, experimental…

Computer Vision and Pattern Recognition · Computer Science 2026-02-17 Haoyi Tao , Chaozheng Huang , Nan Wang , Han Lyu , Linfeng Zhang , Guolin Ke , Xi Fang

Robust and efficient interpretation of QSAR methods is quite useful to validate AI prediction rationales with subjective opinion (chemist or biologist expertise), understand sophisticated chemical or biological process mechanisms, and…

Biomolecules · Quantitative Biology 2026-05-05 Jinjiang Guo , Qi Liu , Han Guo , Xi Lu

The rapid adoption of large language models (LLMs) in scientific writing raises serious concerns regarding authorship integrity and the reliability of scholarly publications. Existing detection approaches mainly rely on document-level…

Computation and Language · Computer Science 2025-10-02 Zhen Yin , Shenghua Wang

Data-driven research in Additive Manufacturing (AM) has gained significant success in recent years. This has led to a plethora of scientific literature to emerge. The knowledge in these works consists of AM and Artificial Intelligence (AI)…

Information Retrieval · Computer Science 2024-07-29 Mutahar Safdar , Jiarui Xie , Andrei Mircea , Yaoyao Fiona Zhao

Deep research is an inherently challenging task that demands both breadth and depth of thinking. It involves navigating diverse knowledge spaces and reasoning over complex, multi-step dependencies, which presents substantial challenges for…

Structured radiology reporting promises faster, more consistent communication than free text, but automation remains difficult as models must make many fine-grained, discrete decisions about rare findings and attributes from limited…

Artificial Intelligence · Computer Science 2026-03-13 Chantal Pellegrini , Adrian Delchev , Ege Özsoy , Nassir Navab , Matthias Keicher

Automated characterization of porous materials has the potential to accelerate materials discovery, but it remains limited by the complexity of simulation setup and force field selection. We propose a multi-agent framework in which…

Artificial Intelligence · Computer Science 2025-09-15 Marko Petković , Vlado Menkovski , Sofía Calero

Highly specific datasets of scientific literature are important for both research and education. However, it is difficult to build such datasets at scale. A common approach is to build these datasets reductively by applying topic modeling…

Information Retrieval · Computer Science 2023-09-20 Nicholas Solovyev , Ryan Barron , Manish Bhattarai , Maksim E. Eren , Kim O. Rasmussen , Boian S. Alexandrov

Multimodal information extraction (MIE) is crucial for scientific literature, where valuable data is often spread across text, figures, and tables. In materials science, extracting structured information from research articles can…

Computation and Language · Computer Science 2024-10-29 Ghazal Khalighinejad , Sharon Scott , Ollie Liu , Kelly L. Anderson , Rickard Stureborg , Aman Tyagi , Bhuwan Dhingra

The rapid expansion of enzyme kinetics literature has outpaced the curation capabilities of major biochemical databases, creating a substantial barrier to AI-driven modeling and knowledge discovery. We present zERExtractor, an automated and…

Extracting structured information from text, such as key-value pairs that could augment tabular data, is quite useful in many enterprise use cases. Although large language models (LLMs) have enabled numerous automated pipelines for…

Computation and Language · Computer Science 2025-07-30 Satyananda Kashyap , Sola Shirai , Nandana Mihindukulasooriya , Horst Samulowitz

The scientific literature's exponential growth makes it increasingly challenging to navigate and synthesize knowledge across disciplines. Large language models (LLMs) are powerful tools for understanding scientific text, but they fail to…

Computation and Language · Computer Science 2025-05-30 Abhipsha Das , Nicholas Lourie , Siavash Golkar , Mariel Pettee

Scientific retrieval is essential for advancing scientific knowledge discovery. Within this process, document reranking plays a critical role in refining first-stage retrieval results. However, standard LLM listwise reranking faces…

Information Retrieval · Computer Science 2025-08-19 Runchu Tian , Xueqiang Xu , Bowen Jin , SeongKu Kang , Jiawei Han

This study applies Large Language Models (LLMs) to two foundational Electronic Health Record (EHR) data science tasks: structured data querying (using programmatic languages, Python/Pandas) and information extraction from unstructured…

Computation and Language · Computer Science 2026-01-29 Juan Jose Rubio Jan , Jack Wu , Julia Ive

Computational materials science and chemistry span vast knowledge domains and fractured software ecosystems. Although large language models (LLMs) have demonstrated research capabilities, scaling monolithic agents to manage the rigor and…

Improving data quality in unstructured documents is a long-standing challenge. Unstructured data, especially in textual form, inherently lacks defined semantics, which poses significant challenges for effective processing and for ensuring…

Databases · Computer Science 2025-02-26 Besat Kassaie , Frank Wm. Tompa

Multimodal documents contain diverse elements, such as tables, figures, and layouts, which can complicate retrieval tasks. While current approaches typically combine dense visual embedding models with supervised rerankers to achieve…

Computer Vision and Pattern Recognition · Computer Science 2026-05-29 Ruofan Hu , Menghui Zhu , Jieming Zhu , Bo Chen , Shengyang Xu , Minjie Hong , Xiaoda Yang , Sashuai Zhou , Li Tang , Tao Jin , Zhou Zhao