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Large language models (LLMs) have demonstrated broad utility across molecular domains, spanning drug discovery and materials design. Analyzing LLMs' latent representations is crucial for elucidating their underlying mechanisms, improving…

Machine Learning · Computer Science 2026-02-03 Zhuoran Li , Xu Sun , Wanyu Lin , Jiannong Cao

Large Language Models (LLMs) have shown remarkable capabilities in reasoning, exemplified by the success of OpenAI-o1 and DeepSeek-R1. However, integrating reasoning with external search processes remains challenging, especially for complex…

The recent trend towards utilisation of reasoning models has improved the performance of Large Language Models (LLMs) across many tasks which involve logical steps. One linguistic task that could benefit from this framing is idiomaticity…

Computation and Language · Computer Science 2025-08-20 Dylan Phelps , Rodrigo Wilkens , Edward Gow-Smith , Thomas Pickard , Maggie Mi , Aline Villavicencio

Recent Large Language Models (LLMs) have significantly advanced natural language processing and automated decision-making. However, these models still encounter difficulties when performing complex reasoning tasks involving logical…

Computation and Language · Computer Science 2025-06-26 Yubo Dong , Hehe Fan

In recent years, significant progress has been made in the field of surgical scene understanding, particularly in the task of Visual Question Localized-Answering in robotic surgery (Surgical-VQLA). However, existing Surgical-VQLA models…

Computer Vision and Pattern Recognition · Computer Science 2025-06-25 Pengfei Hao , Shuaibo Li , Hongqiu Wang , Zhizhuo Kou , Junhang Zhang , Guang Yang , Lei Zhu

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

Reasoning-enabled large language models (LLMs) excel in logical tasks, yet their utility for evaluating natural language generation remains unexplored. This study systematically compares reasoning LLMs with non-reasoning counterparts across…

Computation and Language · Computer Science 2025-06-02 Daniil Larionov , Sotaro Takeshita , Ran Zhang , Yanran Chen , Christoph Leiter , Zhipin Wang , Christian Greisinger , Steffen Eger

Answering questions with Chain-of-Thought (CoT) has significantly enhanced the reasoning capabilities of Large Language Models (LLMs), yet its impact on Large Multimodal Models (LMMs) still lacks a systematic assessment and in-depth…

Computer Vision and Pattern Recognition · Computer Science 2025-02-14 Dongzhi Jiang , Renrui Zhang , Ziyu Guo , Yanwei Li , Yu Qi , Xinyan Chen , Liuhui Wang , Jianhan Jin , Claire Guo , Shen Yan , Bo Zhang , Chaoyou Fu , Peng Gao , Hongsheng Li

Accurate and interpretable multi-disease diagnosis remains a critical challenge in medical research, particularly when leveraging heterogeneous multimodal medical data. Current approaches often rely on single-modal data, limiting their…

Image and Video Processing · Electrical Eng. & Systems 2025-06-25 Yuting Zhang , Kaishen Yuan , Hao Lu , Yutao Yue , Jintai Chen , Kaishun Wu

The integration of Large Language Models (LLMs) with optimization modeling offers a promising avenue for advancing decision-making in operations research (OR). Traditional optimization methods,such as linear programming, mixed integer…

Computation and Language · Computer Science 2025-10-24 Guoyun Zhang

Large Language Models (LLMs) have shown growing potential in molecular sciences, but they often produce chemically inaccurate descriptions and struggle to recognize or justify potential errors. This raises important concerns about their…

Chemical Physics · Physics 2025-10-29 Yuyang Wu , Jinhui Ye , Shuhao Zhang , Lu Dai , Yonatan Bisk , Olexandr Isayev

Existing large language models (LLMs) face challenges of following complex instructions, especially when multiple constraints are present and organized in paralleling, chaining, and branching structures. One intuitive solution, namely…

Computer Vision and Pattern Recognition · Computer Science 2025-10-01 Yulei Qin , Gang Li , Zongyi Li , Zihan Xu , Yuchen Shi , Zhekai Lin , Xiao Cui , Ke Li , Xing Sun

Currently, many large language models (LLMs) are utilized for software engineering tasks such as code generation. The emergence of more advanced models known as large reasoning models (LRMs), such as OpenAI's o3, DeepSeek R1, and Qwen3.…

Software Engineering · Computer Science 2025-09-18 Kevin Halim , Sin G. Teo , Ruitao Feng , Zhenpeng Chen , Yang Gu , Chong Wang , Yang Liu

Recent advancements in large language models (LLMs) have been driven by their emergent reasoning capabilities, particularly through long chain-of-thought (CoT) prompting, which enables thorough exploration and deliberation. Despite these…

Computation and Language · Computer Science 2026-04-09 Junnan Liu , Hongwei Liu , Songyang Zhang , Kai Chen

Recent advances in reasoning with large language models (LLMs)has shown remarkable reasoning capabilities in domains such as mathematics and coding, yet their application to clinical diagnosis remains underexplored. Here, we introduce…

Computation and Language · Computer Science 2025-04-16 Wuyang Lan , Wenzheng Wang , Changwei Ji , Guoxing Yang , Yongbo Zhang , Xiaohong Liu , Song Wu , Guangyu Wang

Large language models (LLMs) have shown promising first-order logic (FOL) reasoning capabilities with applications in various areas. However, their effectiveness in complex mathematical reasoning involving multi-step FOL deductions is still…

Artificial Intelligence · Computer Science 2025-06-23 Chuxue Cao , Mengze Li , Juntao Dai , Jinluan Yang , Zijian Zhao , Shengyu Zhang , Weijie Shi , Chengzhong Liu , Sirui Han , Yike Guo

Recent large language models (LLMs) have demonstrated strong reasoning capabilities that benefits from online reinforcement learning (RL). These capabilities have primarily been demonstrated within the left-to-right autoregressive (AR)…

Computation and Language · Computer Science 2025-06-04 Siyan Zhao , Devaansh Gupta , Qinqing Zheng , Aditya Grover

While Reinforcement Learning with Verifiable Rewards has enhanced the reasoning of large-scale language models (LLMs), its efficacy for lightweight multimodal language models (MLLMs) with fewer than seven billion parameters remains…

Computer Vision and Pattern Recognition · Computer Science 2025-10-10 Linyu Ou , YuYang Yin

The Chain-of-Thought (CoT) paradigm, while enhancing the interpretability of Large Language Models (LLMs), is constrained by the inefficiencies and expressive limits of natural language. Latent Chain-of-Thought (latent CoT) reasoning, which…

Computation and Language · Computer Science 2026-05-12 Xiaocheng Luo , Kang Wang , Zaifu Zhan , Yuechi Zhou , Xiangyu Duan

Drug toxicity remains a major challenge in pharmaceutical development. Recent machine learning models have improved in silico toxicity prediction, but their reliance on annotated data and lack of interpretability limit their applicability.…

Machine Learning · Computer Science 2025-11-06 Jueon Park , Yein Park , Minju Song , Soyon Park , Donghyeon Lee , Seungheun Baek , Jaewoo Kang