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Intelligently extracting and linking complex scientific information from unstructured text is a challenging endeavor particularly for those inexperienced with natural language processing. Here, we present a simple sequence-to-sequence…

Computation and Language · Computer Science 2022-12-13 Alexander Dunn , John Dagdelen , Nicholas Walker , Sanghoon Lee , Andrew S. Rosen , Gerbrand Ceder , Kristin Persson , Anubhav Jain

Automated fact-checking, using machine learning to verify claims, has grown vital as misinformation spreads beyond human fact-checking capacity. Large Language Models (LLMs) like GPT-4 are increasingly trusted to write academic papers,…

Computation and Language · Computer Science 2024-02-08 Dorian Quelle , Alexandre Bovet

Large Language Models (LLMs) are increasingly being used to support scientific discovery. In chemistry, tasks such as reaction prediction and structure elucidation require reasoning about the structures of molecules. As such, LLM-based…

Machine Learning · Computer Science 2026-05-05 Nicholas T. Runcie , Fergus Imrie , Charlotte M. Deane

The performance of Large language models (LLMs) across a broad range of domains has been impressive but have been critiqued as not being able to reason about their process and conclusions derived. This is to explain the conclusions draw,…

Computation and Language · Computer Science 2024-10-30 Rob Sullivan , Nelly Elsayed

Large Language Models (LLMs) have demonstrated remarkable potential in scientific research, particularly in chemistry-related tasks such as molecular design, reaction prediction, and property estimation. While tool-augmented LLMs have been…

Computational Engineering, Finance, and Science · Computer Science 2025-02-21 Zhucong Li , Jin Xiao , Bowei Zhang , Zhijian Zhou , Qianyu He , Fenglei Cao , Jiaqing Liang , Yuan Qi

Large language models (LLMs) have demonstrated impressive reasoning capabilities, yet there is ongoing debate about these abilities and the potential data contamination problem recently. This paper aims to evaluate the reasoning capacities…

Computation and Language · Computer Science 2024-06-05 Yiming Huang , Zhenghao Lin , Xiao Liu , Yeyun Gong , Shuai Lu , Fangyu Lei , Yaobo Liang , Yelong Shen , Chen Lin , Nan Duan , Weizhu Chen

Despite their successes, deep learning models struggle with tasks requiring complex reasoning and function composition. We present a theoretical and empirical investigation into the limitations of Structured State Space Models (SSMs) and…

Machine Learning · Computer Science 2025-03-04 Nikola Zubić , Federico Soldá , Aurelio Sulser , Davide Scaramuzza

Large Language Models (LLMs) exhibit emerging in-context learning abilities through prompt engineering. The recent progress in large-scale generative models has further expanded their use in real-world language applications. However, the…

Computation and Language · Computer Science 2024-04-12 Linyi Yang , Shuibai Zhang , Zhuohao Yu , Guangsheng Bao , Yidong Wang , Jindong Wang , Ruochen Xu , Wei Ye , Xing Xie , Weizhu Chen , Yue Zhang

Large language models (LLMs) have gained significant attention in chemistry. However, most existing datasets center on molecular-level property prediction and overlook the role of fine-grained functional group (FG) information.…

Machine Learning · Computer Science 2026-02-17 Xuan Liu , Siru Ouyang , Xianrui Zhong , Jiawei Han , Huimin Zhao

Large Language Models (LLMs) (e.g., ChatGPT) have shown impressive performance in code generation. LLMs take prompts as inputs, and Chain-of-Thought (CoT) prompting is the state-of-the-art prompting technique. CoT prompting asks LLMs first…

Software Engineering · Computer Science 2023-09-08 Jia Li , Ge Li , Yongmin Li , Zhi Jin

As Large Language Models (LLMs) are increasingly being employed in real-world applications in critical domains such as healthcare, it is important to ensure that the Chain-of-Thought (CoT) reasoning generated by these models faithfully…

Computation and Language · Computer Science 2024-07-02 Sree Harsha Tanneru , Dan Ley , Chirag Agarwal , Himabindu Lakkaraju

Large language models (LLMs) have achieved remarkable progress in solving various natural language processing tasks due to emergent reasoning abilities. However, LLMs have inherent limitations as they are incapable of accessing up-to-date…

Computation and Language · Computer Science 2023-11-01 Pan Lu , Baolin Peng , Hao Cheng , Michel Galley , Kai-Wei Chang , Ying Nian Wu , Song-Chun Zhu , Jianfeng Gao

The field of natural language processing (NLP) has witnessed significant progress in recent years, with a notable focus on improving large language models' (LLM) performance through innovative prompting techniques. Among these, prompt…

Understanding human instructions to identify the target objects is vital for perception systems. In recent years, the advancements of Large Language Models (LLMs) have introduced new possibilities for image segmentation. In this work, we…

Computer Vision and Pattern Recognition · Computer Science 2024-04-16 Junchi Wang , Lei Ke

Large Language Models (LLMs) are becoming very popular and are used for many different purposes, including creative tasks in the arts. However, these models sometimes have trouble with specific reasoning tasks, especially those that involve…

Computation and Language · Computer Science 2024-09-10 Anna Kruspe

Automated analysis for engineering structures offers considerable potential for boosting efficiency by minimizing repetitive tasks. Although AI-driven methods are increasingly common, no systematic framework yet leverages Large Language…

Software Engineering · Computer Science 2025-04-15 Haoran Liang , Mohammad Talebi Kalaleh , Qipei Mei

Recent years have witnessed significant progress in large language models' (LLMs) reasoning, which is largely due to the chain-of-thought (CoT) approaches, allowing models to generate intermediate reasoning steps before reaching the final…

Computation and Language · Computer Science 2025-04-15 Zuoli Tang , Junjie Ou , Kaiqin Hu , Chunwei Wu , Zhaoxin Huan , Chilin Fu , Xiaolu Zhang , Jun Zhou , Chenliang Li

Large Language Models (LLMs) have demonstrated remarkable abilities in scientific reasoning, yet their reasoning capabilities in materials science remain underexplored. To fill this gap, we introduce MatSciBench, a comprehensive…

Artificial Intelligence · Computer Science 2025-10-15 Junkai Zhang , Jingru Gan , Xiaoxuan Wang , Zian Jia , Changquan Gu , Jianpeng Chen , Yanqiao Zhu , Mingyu Derek Ma , Dawei Zhou , Ling Li , Wei Wang

Logical reasoning is a pivotal component in the field of artificial intelligence. Proof planning, particularly in contexts requiring the validation of explanation accuracy, continues to present challenges. The recent advancement of large…

Computation and Language · Computer Science 2025-10-31 Ying Su , Mingwen Liu , Zhijiang Guo

Large language models (LLMs) have recently shown impressive performance on tasks involving reasoning, leading to a lively debate on whether these models possess reasoning capabilities similar to humans. However, despite these successes, the…

Computation and Language · Computer Science 2024-08-07 Philipp Mondorf , Barbara Plank