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Large Language Models (LLMs) have advanced artificial intelligence by enabling human-like text generation and natural language understanding. However, their reliance on static training data limits their ability to respond to dynamic,…

Artificial Intelligence · Computer Science 2026-04-02 Aditi Singh , Abul Ehtesham , Saket Kumar , Tala Talaei Khoei , Athanasios V. Vasilakos

Autonomous agents powered by large language models (LLMs) promise to accelerate scientific discovery end-to-end, but rigorously evaluating their capacity for verifiable discovery remains a central challenge. Existing benchmarks face a…

Artificial Intelligence · Computer Science 2026-02-04 Zhen Wang , Fan Bai , Zhongyan Luo , Jinyan Su , Kaiser Sun , Xinle Yu , Jieyuan Liu , Kun Zhou , Claire Cardie , Mark Dredze , Eric P. Xing , Zhiting Hu

The emergence of agentic recommender systems powered by Large Language Models (LLMs) represents a paradigm shift in personalized recommendations, leveraging LLMs' advanced reasoning and role-playing capabilities to enable autonomous,…

Information Retrieval · Computer Science 2025-05-29 Yu Shang , Peijie Liu , Yuwei Yan , Zijing Wu , Leheng Sheng , Yuanqing Yu , Chumeng Jiang , An Zhang , Fengli Xu , Yu Wang , Min Zhang , Yong Li

As the focus in LLM-based coding shifts from static single-step code generation to multi-step agentic interaction with tools and environments, understanding which tasks will challenge agents and why becomes increasingly difficult. This is…

Artificial Intelligence · Computer Science 2026-04-02 Chris Ge , Daria Kryvosheieva , Daniel Fried , Uzay Girit , Kaivalya Hariharan

Autonomous scientific research is significantly advanced thanks to the development of AI agents. One key step in this process is finding the right scientific literature, whether to explore existing knowledge for a research problem, or to…

Recent AI research plots a promising future of automatic chemical reactions within the chemistry society. This study proposes Chemist-X, a comprehensive AI agent that automates the reaction condition optimization (RCO) task in chemical…

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…

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

Agentic systems enable the intelligent use of research tooling, augmenting a researcher's ability to investigate and propose novel solutions to existing problems. Within Additive Manufacturing (AM), alloy selection and evaluation remains a…

Artificial Intelligence · Computer Science 2026-01-27 Peter Pak , Achuth Chandrasekhar , Amir Barati Farimani

Retrieval-augmented generation (RAG) has emerged as a powerful framework for enhancing large language models (LLMs) with external knowledge, particularly in scientific domains that demand specialized and dynamic information. Despite its…

Computation and Language · Computer Science 2026-02-17 Xianrui Zhong , Bowen Jin , Siru Ouyang , Yanzhen Shen , Qiao Jin , Yin Fang , Zhiyong Lu , Jiawei Han

Data science plays a critical role in transforming complex data into actionable insights across numerous domains. Recent developments in large language models (LLMs) and artificial intelligence (AI) agents have significantly automated data…

Large language models (LLMs) have recently demonstrated promising capabilities in chemistry tasks while still facing challenges due to outdated pretraining knowledge and the difficulty of incorporating specialized chemical expertise. To…

Machine Learning · Computer Science 2025-06-13 Mengsong Wu , YaFei Wang , Yidong Ming , Yuqi An , Yuwei Wan , Wenliang Chen , Binbin Lin , Yuqiang Li , Tong Xie , Dongzhan Zhou

Artificial intelligence (AI) agents are emerging as transformative tools in drug discovery, with the ability to autonomously reason, act, and learn through complicated research workflows. Building on large language models (LLMs) coupled…

Agentic AI systems integrating large language models (LLMs) with reasoning and tooluse capabilities are transforming various domains - in particular, software development. In contrast, their application in chemical process flowsheet…

Artificial Intelligence · Computer Science 2026-03-16 Pascal Schäfer , Lukas J. Krinke , Martin Wlotzka , Norbert Asprion

The rapid discovery of materials is constrained by the lack of large, machine-readable datasets that couple performance metrics with structural context. Existing databases are either small, manually curated, or biased toward first…

Machine Learning · Computer Science 2026-03-10 Subham Ghosh , Abhishek Tewari

The growing demand for data-driven decision-making has created an urgent need for data agents that can integrate structured and unstructured data for analysis. While data agents show promise for enabling users to perform complex analytics…

Databases · Computer Science 2025-09-03 Ziting Wang , Shize Zhang , Haitao Yuan , Jinwei Zhu , Shifu Li , Wei Dong , Gao Cong

Large Language Models (LLMs) and LLM-based agents show great promise in accelerating scientific research. Existing benchmarks for measuring this potential and guiding future development continue to evolve from pure recall and rote knowledge…

The increasing realism of AI-Generated Images (AIGI) has created an urgent need for forensic tools capable of reliably distinguishing synthetic content from authentic imagery. Existing detectors are typically tailored to specific forgery…

Computer Vision and Pattern Recognition · Computer Science 2026-03-25 Yangxin Yu , Yue Zhou , Bin Li , Kaiqing Lin , Haodong Li , Jiangqun Ni , Bo Cao

The rapid rise of autonomous AI systems and advancements in agent capabilities are introducing new risks due to reduced oversight of real-world interactions. Yet agent testing remains nascent and is still a developing science. As AI agents…

Large Language Models (LLMs) based autonomous agents demonstrate multifaceted capabilities to contribute substantially to economic production. However, existing benchmarks remain focused on single agentic capability, failing to capture…

Artificial Intelligence · Computer Science 2026-04-24 Keyu Li , Junhao Shi , Yang Xiao , Mohan Jiang , Jie Sun , Yunze Wu , Dayuan Fu , Shijie Xia , Xiaojie Cai , Tianze Xu , Weiye Si , Wenjie Li , Dequan Wang , Pengfei Liu