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Although large language models (LLMs) have significant potential to advance chemical discovery, current LLMs lack core chemical knowledge, produce unreliable reasoning trajectories, and exhibit suboptimal performance across diverse chemical…

Computational Engineering, Finance, and Science · Computer Science 2025-10-23 Weida Wang , Benteng Chen , Di Zhang , Wanhao Liu , Shuchen Pu , Ben Gao , Jin Zeng , Xiaoyong Wei , Tianshu Yu , Shuzhou Sun , Tianfan Fu , Wanli Ouyang , Lei Bai , Jiatong Li , Zifu Wang , Yuqiang Li , Shufei Zhang

As the latest advancements in natural language processing, large language models (LLMs) have achieved human-level language understanding and generation abilities in many real-world tasks, and even have been regarded as a potential path to…

Large language models (LLMs) with billions of parameters exhibit in-context learning abilities, enabling few-shot learning on tasks that the model was not specifically trained for. Traditional models achieve breakthrough performance on…

Artificial Intelligence · Computer Science 2025-11-04 Aske Plaat , Annie Wong , Suzan Verberne , Joost Broekens , Niki van Stein , Thomas Back

Chain-of-Thought (CoT) and Program-Aided Language Models (PAL) represent two distinct reasoning methods, each with its own strengths. CoT employs natural language, offering flexibility and interpretability, while PAL utilizes programming…

Computation and Language · Computer Science 2023-10-24 James Xu Zhao , Yuxi Xie , Kenji Kawaguchi , Junxian He , Michael Qizhe Xie

Vision-language models (VLMs) have shown strong performance on static visual understanding, yet they still struggle with dynamic spatial reasoning that requires imagining how scenes evolve under egocentric motion. Recent efforts address…

Computer Vision and Pattern Recognition · Computer Science 2026-04-30 Wanyue Zhang , Wenxiang Wu , Wang Xu , Jiaxin Luo , Helu Zhi , Yibin Huang , Shuo Ren , Zitao Liu , Jiajun Zhang

The Retrieval-Augmented Language Model (RALM) has shown remarkable performance on knowledge-intensive tasks by incorporating external knowledge during inference, which mitigates the factual hallucinations inherited in large language models…

Computation and Language · Computer Science 2024-12-20 Yuan Xia , Jingbo Zhou , Zhenhui Shi , Jun Chen , Haifeng Huang

Large Language Models (LLMs) excel in generating personalized content and facilitating interactive dialogues, showcasing their remarkable aptitude for a myriad of applications. However, their capabilities in reasoning and providing…

Computation and Language · Computer Science 2024-02-16 Min Zhang , Sato Takumi , Jack Zhang , Jun Wang

We propose integration of reasoning into speech large language models (speechLLMs) for the end-to-end slot-filling task. Inspired by the recent development of reasoning LLMs, we use a chain-of-thought framework to decompose the slot-filling…

Computation and Language · Computer Science 2026-02-04 Kadri Hacioglu , Manjunath K E , Andreas Stolcke

Language Models (LMs) have demonstrated impressive capabilities in solving complex reasoning tasks, particularly when prompted to generate intermediate explanations. However, it remains an open question whether these intermediate reasoning…

Computation and Language · Computer Science 2025-02-25 Moritz Miller , Kumar Shridhar

Mathematical reasoning and optimization are fundamental to artificial intelligence and computational problem-solving. Recent advancements in Large Language Models (LLMs) have significantly improved AI-driven mathematical reasoning, theorem…

Artificial Intelligence · Computer Science 2025-03-25 Ali Forootani

Recent Large Reasoning Models (LRMs) with thinking traces have shown strong performance on English reasoning tasks. However, their ability to think in other languages is less studied. This capability is as important as answer accuracy for…

Computation and Language · Computer Science 2025-12-12 Jirui Qi , Shan Chen , Zidi Xiong , Raquel Fernández , Danielle S. Bitterman , Arianna Bisazza

Large Language Models (LLMs) have transformed natural language processing and hold growing promise for advancing science, healthcare, and decision-making. Yet their training paradigms remain dominated by affirmation-based inference, akin to…

Artificial Intelligence · Computer Science 2025-12-05 Peter B. Walker , Hannah Davidson , Aiden Foster , Matthew Lienert , Thomas Pardue , Dale Russell

Large language model (LLM)-based multi-agent systems have demonstrated remarkable promise for tackling complex tasks by breaking them down into subtasks that are iteratively planned, executed, observed, and refined. Despite their…

Multiagent Systems · Computer Science 2025-07-15 Enhao Zhang , Erkang Zhu , Gagan Bansal , Adam Fourney , Hussein Mozannar , Jack Gerrits

With the rapid advancement of Artificial Intelligence (AI), Large Language Models (LLMs) have significantly impacted a wide array of domains, including healthcare, engineering, science, education, and mathematical reasoning. Among these,…

Machine Learning · Computer Science 2025-05-20 Afrar Jahin , Arif Hassan Zidan , Wei Zhang , Yu Bao , Tianming Liu

Large Language Models (LLMs) have shown impressive reasoning capabilities, yet existing prompting methods face a critical trade-off: simple approaches often struggle with complex tasks and reasoning stability, while more sophisticated…

Computation and Language · Computer Science 2025-07-11 Guangya Wan , Yuqi Wu , Hao Wang , Shengming Zhao , Jie Chen , Sheng Li

Despite widespread success in language understanding and generation, large language models (LLMs) exhibit unclear and often inconsistent behavior when faced with tasks that require probabilistic reasoning. In this work, we present the first…

Computation and Language · Computer Science 2025-09-29 Mobina Pournemat , Keivan Rezaei , Gaurang Sriramanan , Arman Zarei , Jiaxiang Fu , Yang Wang , Hamid Eghbalzadeh , Soheil Feizi

Existing works on large language model (LLM) decomposition mainly focus on improving performance on downstream tasks, but they ignore the poor parallel inference performance when trying to scale up the model size. To mitigate this important…

Computation and Language · Computer Science 2026-04-21 You-Liang Huang , Xinhao Huang , Chengxi Liao , Zeyi Wen

As general-purpose tools, Large Language Models (LLMs) must often reason about everyday physical environments. In a question-and-answer capacity, understanding the interactions of physical objects may be necessary to give appropriate…

Artificial Intelligence · Computer Science 2025-01-06 Matteo G. Mecattaf , Ben Slater , Marko Tešić , Jonathan Prunty , Konstantinos Voudouris , Lucy G. Cheke

Accurate molecular property prediction is a critical challenge with wide-ranging applications in chemistry, materials science, and drug discovery. Molecular representation methods, including fingerprints and graph neural networks (GNNs),…

Machine Learning · Computer Science 2025-08-13 Jiaxin Ju , Yizhen Zheng , Huan Yee Koh , Can Wang , Shirui Pan

With the emergence of advanced reasoning models like OpenAI o3 and DeepSeek-R1, large language models (LLMs) have demonstrated remarkable reasoning capabilities. However, their ability to perform rigorous logical reasoning remains an open…

Artificial Intelligence · Computer Science 2025-02-14 Hanmeng Liu , Zhizhang Fu , Mengru Ding , Ruoxi Ning , Chaoli Zhang , Xiaozhang Liu , Yue Zhang