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Materials science workflows rely on structured and unstructured data from the vast body of available scientific literature. However, most of the experimental details remain buried in text, tables, graphs and figures. Thus, constructing…

Computation and Language · Computer Science 2026-05-07 Achuth Chandrasekhar , Omid Barati Farimani , Radheesh Sharma Meda , Amir Barati Farimani

Large Language Model (LLM)-based agents show promise for e-commerce conversational shopping, yet existing implementations lack the interaction depth and contextual breadth required for complex product research. Meanwhile, the Deep Research…

Artificial Intelligence · Computer Science 2026-03-02 Jiangyuan Wang , Kejun Xiao , Huaipeng Zhao , Tao Luo , Xiaoyi Zeng

Large language model (LLM)-based agents have demonstrated remarkable capabilities in addressing complex tasks, thereby enabling more advanced information retrieval and supporting deeper, more sophisticated human information-seeking…

Artificial Intelligence · Computer Science 2025-11-11 Yuyang Zhao , Wentao Shi , Fuli Feng , Xiangnan He

Driven by curiosity, humans have continually sought to explore and understand the world around them, leading to the invention of various tools to satiate this inquisitiveness. Despite not having the capacity to process and memorize vast…

Artificial Intelligence · Computer Science 2024-01-11 Haojie Pan , Zepeng Zhai , Hao Yuan , Yaojia Lv , Ruiji Fu , Ming Liu , Zhongyuan Wang , Bing Qin

Building a working mental model of a protein typically requires weeks of reading, cross-referencing crystal and predicted structures, and inspecting ligand complexes, an effort that is slow, unevenly accessible, and often requires…

Biomolecules · Quantitative Biology 2025-10-22 Carles Navarro , Mariona Torrens , Philipp Thölke , Stefan Doerr , Gianni De Fabritiis

Deep research has emerged as a transformative capability for autonomous agents, empowering Large Language Models to navigate complex, open-ended tasks. However, realizing its full potential is hindered by critical limitations, including…

Computation and Language · Computer Science 2026-01-28 Yuxuan Cai , Xinyi Lai , Peng Yuan , Weiting Liu , Huajian Li , Mingda Li , Xinghua Wang , Shengxie Zheng , Yanchao Hao , Yuyang Yin , Zheng Wei

The rapid advancement of large language models has fundamentally shifted the bottleneck in AI development from computational power to data availability-with countless valuable datasets remaining hidden across specialized repositories,…

Artificial Intelligence · Computer Science 2025-08-12 Keyu Li , Mohan Jiang , Dayuan Fu , Yunze Wu , Xiangkun Hu , Dequan Wang , Pengfei Liu

Protein design aims to compose amino-acid sequences that fold into stable three-dimensional structures while satisfying targeted functional properties. The field is increasingly shifting toward vibe protein design, where a single model is…

Protein evolution through amino acid mutations is a cornerstone of life sciences. Recent advances in protein language models have shown rich evolutionary patterns, offering unprecedented potential for in-silicon directed evolution. However,…

Artificial Intelligence · Computer Science 2026-01-08 Yaodong Yang , Yang Wang , Jinpeng Li , Pei Guo , Da Han , Guangyong Chen , Pheng-Ann Heng

The exponential growth of scientific knowledge has created significant barriers to cross-disciplinary knowledge discovery, synthesis and research collaboration. In response to this challenge, we present BioSage, a novel compound AI…

This paper presents a novel approach for unified retrieval-augmented generation (RAG) systems using the recent emerging large language model (LLM) agent concept. Specifically, Agent LLM, which utilizes LLM as fundamental controllers, has…

Computation and Language · Computer Science 2025-06-02 Hoang Pham , Thuy-Duong Nguyen , Khac-Hoai Nam Bui

Protein-DNA interactions are critical for the successful functioning of all natural systems. The key role in these interactions is played by processes of protein search for specific sites on DNA. Although it has been studied for many years,…

Subcellular Processes · Quantitative Biology 2018-08-08 Alexey A. Shvets , Maria P. Kochugaeva , Anatoly B. Kolomeisky

Modern AI technologies for drug discovery are distributed across heterogeneous platforms-including web applications, desktop environments, and code libraries-leading to fragmented workflows, inconsistent interfaces, and high integration…

Comprehending genomic information is essential for biomedical research, yet extracting data from complex distributed databases remains challenging. Large language models (LLMs) offer potential for genomic Question Answering (QA) but face…

Artificial Intelligence · Computer Science 2026-01-16 Kimia Abedini , Farzad Shami , Gianmaria Silvello

Deep learning has been widely used for protein engineering. However, it is limited by the lack of sufficient experimental data to train an accurate model for predicting the functional fitness of high-order mutants. Here, we develop SESNet,…

Quantitative Methods · Quantitative Biology 2023-04-10 Mingchen Li , Liqi Kang , Yi Xiong , Yu Guang Wang , Guisheng Fan , Pan Tan , Liang Hong

Peptide identification in mass spectrometry-based proteomics is crucial for understanding protein function and dynamics. Traditional database search methods, though widely used, rely on heuristic scoring functions and statistical…

Quantitative Methods · Quantitative Biology 2024-05-13 Yonghan Yu , Ming Li

JSON Lines (JSONL) is widely used for managing large collections of semi-structured data, ranging from large language model (LLM) prompts to chemical compound records and geospatial datasets. A key operation is substructure search, which…

Databases · Computer Science 2025-09-19 Yasuo Tabei

The rapid growth of scientific literature has made it increasingly difficult for researchers to efficiently discover, evaluate, and synthesize relevant work. Recent advances in multi-agent large language models (LLMs) have demonstrated…

Computation and Language · Computer Science 2026-04-08 Komal Kumar , Aman Chadha , Salman Khan , Fahad Shahbaz Khan , Hisham Cholakkal

Deep learning has deeply influenced protein science, enabling breakthroughs in predicting protein properties, higher-order structures, and molecular interactions. This paper introduces DeepProtein, a comprehensive and user-friendly deep…

Machine Learning · Computer Science 2025-06-17 Jiaqing Xie , Tianfan Fu

Scientific discovery is often slowed by the manual development of computational tools needed to analyze complex experimental data. Building such tools is costly and time-consuming because scientists must iteratively review literature, test…

Artificial Intelligence · Computer Science 2026-05-19 Alistair Turcan , Kexin Huang , Lei Li , Martin Jinye Zhang
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