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Active learning (AL) accelerates scientific discovery by prioritizing the most informative experiments, but traditional machine learning (ML) models used in AL suffer from cold-start limitations and domain-specific feature engineering,…

Machine Learning · Computer Science 2025-12-05 Hongchen Wang , Rafael Espinosa Castañeda , Jay R. Werber , Yao Fehlis , Edward Kim , Jason Hattrick-Simpers

To retrieve and compare scientific data of simulations and experiments in materials science, data needs to be easily accessible and machine readable to qualify and quantify various materials science phenomena. The recent progress in open…

Materials Science · Physics 2025-03-25 Balduin Katzer , Steffen Klinder , Katrin Schulz

Large Language Models (LLMs) have transformed the field of artificial intelligence by unlocking the era of generative applications. Built on top of generative AI capabilities, Agentic AI represents a major shift toward autonomous,…

Artificial Intelligence · Computer Science 2025-08-27 Karanbir Singh , Deepak Muppiri , William Ngu

Information retrieval is a cornerstone of modern knowledge acquisition, enabling billions of queries each day across diverse domains. However, traditional keyword-based search engines are increasingly inadequate for handling complex,…

Recent advancements in Large Language Models (LLMs) have shown significant progress in understanding complex natural language. One important application of LLM is LLM-based AI Agent, which leverages the ability of LLM as well as external…

Computation and Language · Computer Science 2024-07-19 Zelong Li , Shuyuan Xu , Kai Mei , Wenyue Hua , Balaji Rama , Om Raheja , Hao Wang , He Zhu , Yongfeng Zhang

With recent Nobel Prizes recognising AI contributions to science, Large Language Models (LLMs) are transforming scientific research by enhancing productivity and reshaping the scientific method. LLMs are now involved in experimental design,…

Scientific discoveries must be communicated clearly to realize their full potential. Without effective communication, even the most groundbreaking findings risk being overlooked or misunderstood. The primary way scientists communicate their…

Recent advances in agentic AI have enabled increasingly autonomous workflows, but existing systems still face substantial challenges in achieving reliable deployment in real-world scientific research. In this work, we present a safe,…

Artificial Intelligence · Computer Science 2026-04-16 Qibin Liu , Julia Gonski

This paper introduces a methodology based on agentic workflows for economic research that leverages Large Language Models (LLMs) and multimodal AI to enhance research efficiency and reproducibility. Our approach features autonomous and…

General Economics · Economics 2025-04-15 Herbert Dawid , Philipp Harting , Hankui Wang , Zhongli Wang , Jiachen Yi

Large language models (LLMs) are catalyzing the development of autonomous AI research agents for scientific and engineering discovery. We present FM Agent, a novel and general-purpose multi-agent framework that leverages a synergistic…

Scientific discovery is slowed by fragmented literature that requires excessive human effort to gather, analyze, and understand. AI tools, including autonomous summarization and question answering, have been developed to aid in…

Artificial Intelligence · Computer Science 2026-04-03 Maxwell J. Jacobson , Daniel Xie , Jackson Shen , Adil Wazeer , Haiyan Wang , Xinghang Zhang , Yexiang Xue

Open data repositories hold potential for evidence-based decision-making, yet are inaccessible to non-experts lacking expertise in dataset discovery, schema mapping, and statistical analysis. Large language models show promise for…

Artificial Intelligence · Computer Science 2025-11-06 Sina Montazeri , Yunhe Feng , Kewei Sha

Large language models (LLMs), have shown strong potential in scientific discovery, yet existing methods still face substantial challenges in the design of research workflows and multi-role collaboration mechanisms. To mitigate these issues,…

Artificial Intelligence · Computer Science 2026-05-26 Xiaoyu Xiong , Yuqi Ren , Deyi Xiong

We present a novel reasoning approach called Flow-of-Options (FoO), designed to address intrinsic biases in Large Language Models (LLMs). Flow-of-Options enables LLMs to systematically explore a diverse range of possibilities in their…

Machine Learning · Computer Science 2025-06-02 Lakshmi Nair , Ian Trase , Mark Kim

AI agents can extend their capabilities at inference time by loading reusable skills into context, yet equipping an agent with too many skills, particularly irrelevant ones, degrades performance. As community-driven skill repositories grow,…

Artificial Intelligence · Computer Science 2026-03-31 Fangzhou Li , Pagkratios Tagkopoulos , Ilias Tagkopoulos

Drug discovery remains a formidable challenge: more than 90 percent of candidate molecules fail in clinical evaluation, and development costs often exceed one billion dollars per approved therapy. Disparate data streams, from genomics and…

Artificial Intelligence · Computer Science 2025-04-28 Kevin Song , Andrew Trotter , Jake Y. Chen

We investigate how large language models can be used as research tools in scientific computing while preserving mathematical rigor. We propose a human-in-the-loop workflow for interactive theorem proving and discovery with LLMs. Human…

Human-Computer Interaction · Computer Science 2025-12-12 Chenyi Li , Zhijian Lai , Dong An , Jiang Hu , Zaiwen Wen

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…

A key challenge in artificial intelligence is the creation of systems capable of autonomously advancing scientific understanding by exploring novel domains, identifying complex patterns, and uncovering previously unseen connections in vast…

Artificial Intelligence · Computer Science 2024-09-10 Alireza Ghafarollahi , Markus J. Buehler

Algorithmic problem solving serves as a rigorous testbed for evaluating structured reasoning in AI coding systems, as it directly reflects a model's ability to perform structured reasoning in complex scenarios. Existing approaches…

Artificial Intelligence · Computer Science 2026-05-11 Yuliang Xu , Xiang Xu , Yao Wan , Hu Wei , Tong Jia