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Large language models (LLMs) have emerged as powerful tools in chemistry, significantly impacting molecule design, property prediction, and synthesis optimization. This review highlights LLM capabilities in these domains and their potential…

Machine Learning · Computer Science 2024-11-18 Mayk Caldas Ramos , Christopher J. Collison , Andrew D. White

Recent work has explored training Large Language Model (LLM) search agents with reinforcement learning (RL) for open-domain question answering (QA). However, most evaluations focus solely on final answer accuracy, overlooking how these…

Artificial Intelligence · Computer Science 2025-09-29 Jiaqi Shao , Yuxiang Lin , Munish Prasad Lohani , Yufeng Miao , Bing Luo

Large language models (LLMs) show increasingly advanced emergent capabilities and are being incorporated across various societal domains. Understanding their behavior and reasoning abilities therefore holds significant importance. We argue…

Computation and Language · Computer Science 2024-08-09 Thilo Hagendorff , Ishita Dasgupta , Marcel Binz , Stephanie C. Y. Chan , Andrew Lampinen , Jane X. Wang , Zeynep Akata , Eric Schulz

Medical large language models (LLMs) research often makes bold claims, from encoding clinical knowledge to reasoning like a physician. These claims are usually backed by evaluation on competitive benchmarks; a tradition inherited from…

Computation and Language · Computer Science 2025-03-17 Ahmed Alaa , Thomas Hartvigsen , Niloufar Golchini , Shiladitya Dutta , Frances Dean , Inioluwa Deborah Raji , Travis Zack

Recently, there has been a growing interest among large language model (LLM) developers in LLM-based document reading systems, which enable users to upload their own documents and pose questions related to the document contents, going…

Computation and Language · Computer Science 2024-07-16 Anni Zou , Wenhao Yu , Hongming Zhang , Kaixin Ma , Deng Cai , Zhuosheng Zhang , Hai Zhao , Dong Yu

LLMs and AI chatbots have improved people's efficiency in various fields. However, the necessary knowledge for answering the question may be beyond the models' knowledge boundaries. To mitigate this issue, many researchers try to introduce…

Computation and Language · Computer Science 2023-11-15 Yi Liu , Lianzhe Huang , Shicheng Li , Sishuo Chen , Hao Zhou , Fandong Meng , Jie Zhou , Xu Sun

Recent advances in large language models (LLMs) have enabled agentic systems that translate natural language intent into executable scientific visualization (SciVis) tasks. Despite rapid progress, the community lacks a principled and…

We introduce seqBench, a parametrized benchmark for probing sequential reasoning limits in Large Language Models (LLMs) through precise, multi-dimensional control over several key complexity dimensions. seqBench allows systematic variation…

Artificial Intelligence · Computer Science 2025-09-23 Mohammad Ramezanali , Mo Vazifeh , Paolo Santi

To perform effective causal inference in high-dimensional datasets, initiating the process with causal discovery is imperative, wherein a causal graph is generated based on observational data. However, obtaining a complete and accurate…

Machine Learning · Computer Science 2025-04-18 Elahe Khatibi , Mahyar Abbasian , Zhongqi Yang , Iman Azimi , Amir M. Rahmani

It has been established in recent work that Large Language Models (LLMs) can be prompted to "self-play" conversational games that probe certain capabilities (general instruction following, strategic goal orientation, language understanding…

Computation and Language · Computer Science 2024-06-03 Anne Beyer , Kranti Chalamalasetti , Sherzod Hakimov , Brielen Madureira , Philipp Sadler , David Schlangen

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…

Large Language Models (LLMs) and Large Vision-Language Models (LVLMs) have demonstrated impressive language/vision reasoning abilities, igniting the recent trend of building agents for targeted applications such as shopping assistants or AI…

Artificial Intelligence · Computer Science 2025-04-14 Liqiang Jing , Zhehui Huang , Xiaoyang Wang , Wenlin Yao , Wenhao Yu , Kaixin Ma , Hongming Zhang , Xinya Du , Dong Yu

Deep Research Agents are a prominent category of LLM-based agents. By autonomously orchestrating multistep web exploration, targeted retrieval, and higher-order synthesis, they transform vast amounts of online information into…

Computation and Language · Computer Science 2025-06-16 Mingxuan Du , Benfeng Xu , Chiwei Zhu , Xiaorui Wang , Zhendong Mao

Large language models (LLMs) are incredible and versatile tools for text-based tasks that have enabled countless, previously unimaginable, applications. Retrieval models, in contrast, have not yet seen such capable general-purpose models…

Information Retrieval · Computer Science 2025-09-10 Julian Killingback , Hamed Zamani

Large language models (LLMs) are becoming attractive as few-shot reasoners to solve Natural Language (NL)-related tasks. However, the understanding of their capability to process structured data like tables remains an under-explored area.…

Computation and Language · Computer Science 2024-07-18 Yuan Sui , Mengyu Zhou , Mingjie Zhou , Shi Han , Dongmei Zhang

The rapid advancements in large language models (LLMs), particularly in their reasoning capabilities, hold transformative potential for addressing complex challenges and boosting scientific discovery in atmospheric science. However,…

Machine Learning · Computer Science 2025-10-07 Chenyue Li , Wen Deng , Mengqian Lu , Binhang Yuan

Large Language Models (LLMs) have garnered significant attention for several years now. Recently, their use as independently reasoning agents has been proposed. In this work, we test the potential of such agents for knowledge discovery in…

Artificial Intelligence · Computer Science 2026-01-28 Andreas Werbrouck , Marshall B. Lindsay , Matthew Maschmann , Matthias J. Young

The pace of scientific research, vital for improving human life, is complex, slow, and needs specialized expertise. Meanwhile, novel, impactful research often stems from both a deep understanding of prior work, and a cross-pollination of…

Computation and Language · Computer Science 2025-02-11 Jinheon Baek , Sujay Kumar Jauhar , Silviu Cucerzan , Sung Ju Hwang

Large Language Models (LLMs) are rapidly reshaping information retrieval by enabling interactive, generative, and inference-driven search. While traditional keyword-based search remains central to web and academic information access, it…

Information Retrieval · Computer Science 2025-12-02 Zhitong Guan , Yi Wang

As the significance of understanding the cause-and-effect relationships among variables increases in the development of modern systems and algorithms, learning causality from observational data has become a preferred and efficient approach…

Machine Learning · Computer Science 2024-11-28 Xiaoxuan Li , Yao Liu , Ruoyu Wang , Lina Yao
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