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Discovering novel catalysts requires complex reasoning involving multiple chemical properties and resultant trade-offs, leading to a combinatorial growth in the search space. While large language models (LLM) have demonstrated novel…

Artificial Intelligence · Computer Science 2023-11-07 Henry W. Sprueill , Carl Edwards , Mariefel V. Olarte , Udishnu Sanyal , Heng Ji , Sutanay Choudhury

The performance of modern language models (LMs) has been improved by chain-of-thought (CoT) reasoning, i.e., the process of generating intermediate results that guide the model towards a final answer. A possible explanation for this…

Computation and Language · Computer Science 2025-01-27 Franz Nowak , Anej Svete , Alexandra Butoi , Ryan Cotterell

Chain-of-thought (CoT) reasoning enables large language models (LLMs) to break down complex problems into interpretable intermediate steps, significantly enhancing model transparency and performance in reasoning tasks. However, conventional…

Machine Learning · Computer Science 2026-01-30 Junda Wu , Yuxin Xiong , Xintong Li , Sheldon Yu , Zhengmian Hu , Tong Yu , Rui Wang , Xiang Chen , Jingbo Shang , Julian McAuley

Chain-of-thought (CoT) prompting has been widely adopted to enhance the reasoning capabilities of large language models (LLMs). However, the effectiveness of CoT reasoning is inconsistent across tasks with different reasoning types. This…

Machine Learning · Computer Science 2025-06-17 Yue Wan , Xiaowei Jia , Xiang Lorraine Li

Chain-of-thought (CoT) prompting is a de-facto standard technique to elicit reasoning-like responses from large language models (LLMs), allowing them to spell out individual steps before giving a final answer. While the resemblance to…

Artificial Intelligence · Computer Science 2026-02-26 Gregor Bachmann , Yichen Jiang , Seyed Mohsen Moosavi Dezfooli , Moin Nabi

Probabilistic search algorithms, such as Monte Carlo Tree Search (MCTS), have proven very effective in solving sequential decision-making tasks under uncertainty. However, interpreting asymmetric search trees that incorporate bandit-based…

Human-Computer Interaction · Computer Science 2026-05-21 Siqi Lu , Mirsaleh Bahavarnia , Hiba Baroud , Yixuan Zhang , Hemant Purohit , Ayan Mukhopadhyay

Chain of Thought (CoT) is significant in improving the reasoning abilities of large language models (LLMs). However, the correlation between the effectiveness of CoT and the length of reasoning steps in prompts remains largely unknown. To…

Computation and Language · Computer Science 2024-06-25 Mingyu Jin , Qinkai Yu , Dong Shu , Haiyan Zhao , Wenyue Hua , Yanda Meng , Yongfeng Zhang , Mengnan Du

This study investigates the internal information flow of large language models (LLMs) while performing chain-of-thought (CoT) style reasoning. Specifically, with a particular interest in the faithfulness of the CoT explanation to LLMs'…

Computation and Language · Computer Science 2026-03-20 Keito Kudo , Yoichi Aoki , Tatsuki Kuribayashi , Shusaku Sone , Masaya Taniguchi , Ana Brassard , Keisuke Sakaguchi , Kentaro Inui

In real practice, questions are typically complex and knowledge-intensive, requiring Large Language Models (LLMs) to recognize the multifaceted nature of the question and reason across multiple information sources. Iterative and adaptive…

Computation and Language · Computer Science 2025-12-05 Boyi Zhang , Zhuo Liu , Hangfeng He

Large language models (LLMs) have been routinely used to solve various tasks using step-by-step reasoning. However, the structure of intermediate reasoning steps, or thoughts, is rigid and unidirectional, such as chains, trees, or…

Artificial Intelligence · Computer Science 2024-12-30 Sijia Chen , Baochun Li

Large language models (LLMs) can perform complex reasoning by generating intermediate reasoning steps. Providing these steps for prompting demonstrations is called chain-of-thought (CoT) prompting. CoT prompting has two major paradigms. One…

Computation and Language · Computer Science 2022-10-10 Zhuosheng Zhang , Aston Zhang , Mu Li , Alex Smola

In this paper, we introduce the Tree-of-Thought (ToT) framework, a novel approach aimed at improving the problem-solving capabilities of auto-regressive large language models (LLMs). The ToT technique is inspired by the human mind's…

Artificial Intelligence · Computer Science 2023-05-16 Jieyi Long

Large language models (LLMs) demonstrate strong reasoning abilities when prompted to generate chain-of-thought (CoT) explanations alongside answers. However, previous research on evaluating LLMs has solely focused on answer accuracy,…

Computation and Language · Computer Science 2024-06-21 Minh-Vuong Nguyen , Linhao Luo , Fatemeh Shiri , Dinh Phung , Yuan-Fang Li , Thuy-Trang Vu , Gholamreza Haffari

Large language models (LLMs) such as GPT-4 have recently demonstrated impressive results across a wide range of tasks. LLMs are still limited, however, in that they frequently fail at complex reasoning, their reasoning processes are opaque,…

Chain-of-Thought (CoT) prompting has been shown to be effective in eliciting structured reasoning (i.e., CoT reasoning) from large language models (LLMs). Regardless of its popularity, recent studies expose its failures in some reasoning…

Artificial Intelligence · Computer Science 2026-05-12 Chengshuai Zhao , Zhen Tan , Pingchuan Ma , Dawei Li , Bohan Jiang , Yancheng Wang , Yingzhen Yang , Huan Liu

The recent rise of reasoning-tuned Large Language Models (LLMs)--which generate chains of thought (CoTs) before giving the final answer--has attracted significant attention and offers new opportunities for gaining insights into human label…

Computation and Language · Computer Science 2025-09-25 Beiduo Chen , Yang Janet Liu , Anna Korhonen , Barbara Plank

Chain-of-Thought (CoT) prompting has been shown to enhance the multi-step reasoning capabilities of Large Language Models (LLMs). However, debates persist about whether LLMs exhibit abstract generalization or rely on shallow heuristics when…

Computation and Language · Computer Science 2024-10-07 Akshara Prabhakar , Thomas L. Griffiths , R. Thomas McCoy

Large language models (LLMs), such as GPT3.5, GPT4 and LLAMA2 perform surprisingly well and outperform human experts on many tasks. However, in many domain-specific evaluations, these LLMs often suffer from hallucination problems due to…

Computation and Language · Computer Science 2024-04-19 Yuqi Wang , Boran Jiang , Yi Luo , Dawei He , Peng Cheng , Liangcai Gao

The increasing scale of large language models (LLMs) brings emergent abilities to various complex tasks requiring reasoning, such as arithmetic and commonsense reasoning. It is known that the effective design of task-specific prompts is…

Computation and Language · Computer Science 2024-07-23 Shizhe Diao , Pengcheng Wang , Yong Lin , Rui Pan , Xiang Liu , Tong Zhang

Large language models (LLMs) can achieve highly effective performance on various reasoning tasks by incorporating step-by-step chain-of-thought (CoT) prompting as demonstrations. However, the reasoning chains of demonstrations generated by…

Computation and Language · Computer Science 2024-03-18 Jiashuo Sun , Yi Luo , Yeyun Gong , Chen Lin , Yelong Shen , Jian Guo , Nan Duan