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Robotic path planning problems are often NP-hard, and practical solutions typically rely on approximation algorithms with provable performance guarantees for general cases. While designing such algorithms is challenging, formally proving…

Robotics · Computer Science 2026-03-23 Zhengbang Yang , Md. Tasin Tazwar , Minghan Wei , Zhuangdi Zhu

Multimodal large language models (MLLMs) have made impressive progress in many applications in recent years. However, chemical MLLMs that can handle cross-modal understanding and generation remain underexplored. To fill this gap, we propose…

Machine Learning · Computer Science 2025-08-05 Qian Tan , Dongzhan Zhou , Peng Xia , Wanhao Liu , Wanli Ouyang , Lei Bai , Yuqiang Li , Tianfan Fu

Recent advancements in reasoning-enhanced large language models (LLMs), such as DeepSeek-R1 and OpenAI-o3, have demonstrated significant progress. However, their application in professional medical contexts remains underexplored,…

Computation and Language · Computer Science 2025-03-11 Pengcheng Qiu , Chaoyi Wu , Shuyu Liu , Weike Zhao , Zhuoxia Chen , Hongfei Gu , Chuanjin Peng , Ya Zhang , Yanfeng Wang , Weidi Xie

In this paper, we introduce PolyMath, a multilingual mathematical reasoning benchmark covering 18 languages and 4 easy-to-hard difficulty levels. Our benchmark ensures difficulty comprehensiveness, language diversity, and high-quality…

Large language models (LLMs) have achieved impressive results across a range of natural language processing tasks, but their potential to generate harmful content has raised serious safety concerns. Current toxicity detectors primarily rely…

Computation and Language · Computer Science 2025-10-20 Zhiqiang Kou , Junyang Chen , Xin-Qiang Cai , Ming-Kun Xie , Biao Liu , Changwei Wang , Lei Feng , Yuheng Jia , Gang Niu , Masashi Sugiyama , Xin Geng

While Vision-Language Models (VLMs) have demonstrated significant potential in chemical visual understanding, current models are predominantly optimized for direct visual question-answering tasks. This paradigm often results in "black-box"…

Computation and Language · Computer Science 2026-04-09 Xuanle Zhao , Xinyuan Cai , Xiang Cheng , Xiuyi Chen , Bo Xu

Large Language Models (LLMs) are widely used across various scenarios due to their exceptional reasoning capabilities and natural language understanding. While LLMs demonstrate strong performance in tasks involving mathematics and coding,…

Artificial Intelligence · Computer Science 2025-06-03 Xinyi Liu , Lipeng Ma , Yixuan Li , Weidong Yang , Qingyuan Zhou , Jiayi Song , Shuhao Li , Ben Fei

Chemical reasoning usually involves complex, multi-step processes that demand precise calculations, where even minor errors can lead to cascading failures. Furthermore, large language models (LLMs) encounter difficulties handling…

Computation and Language · Computer Science 2025-01-14 Xiangru Tang , Tianyu Hu , Muyang Ye , Yanjun Shao , Xunjian Yin , Siru Ouyang , Wangchunshu Zhou , Pan Lu , Zhuosheng Zhang , Yilun Zhao , Arman Cohan , Mark Gerstein

Large language models (LLMs) have shown strong performance on mathematical reasoning under well-defined conditions. However, real-world engineering problems involve uncertainty, context, and open-ended settings that extend beyond symbolic…

Artificial Intelligence · Computer Science 2026-05-05 Xiyuan Zhou , Xinlei Wang , Yirui He , Yang Wu , Ruixi Zou , Yuheng Cheng , Yulu Xie , Wenxuan Liu , Huan Zhao , Yan Xu , Jinjin Gu , Junhua Zhao

While automated chemical tools excel at specific tasks, they have struggled to capture the strategic thinking that characterizes expert chemical reasoning. Here we demonstrate that large language models (LLMs) can serve as powerful tools…

Artificial Intelligence · Computer Science 2025-07-25 Andres M Bran , Theo A Neukomm , Daniel P Armstrong , Zlatko Jončev , Philippe Schwaller

While large language models (LLMs) with Chain-of-Thought (CoT) reasoning excel in mathematics and coding, their potential for systematic reasoning in chemistry, a domain demanding rigorous structural analysis for real-world tasks like drug…

Artificial Intelligence · Computer Science 2026-01-08 Hao Li , He Cao , Bin Feng , Yanjun Shao , Xiangru Tang , Zhiyuan Yan , Li Yuan , Yonghong Tian , Yu Li

Evaluating the symbolic reasoning of large language models (LLMs) calls for geometry benchmarks that require multi-step proofs grounded in both text and diagrams. However, existing benchmarks are often limited in scale and rarely provide…

Computation and Language · Computer Science 2026-03-23 Yushun Zhang , Weiping Fu , Zesheng Yang , Bo Zhao , Lingling Zhang , Jian Zhang , Yumeng Fu , Jiaxing Huang , Jun Liu

Clinical document classification is essential for converting unstructured medical texts into standardised ICD-10 diagnoses, yet it faces challenges due to complex medical language, privacy constraints, and limited annotated datasets. Large…

Computation and Language · Computer Science 2026-02-03 Akram Mustafa , Usman Naseem , Mostafa Rahimi Azghadi

While logical reasoning evaluation of Large Language Models (LLMs) has attracted significant attention, existing benchmarks predominantly rely on multiple-choice formats that are vulnerable to random guessing, leading to overestimated…

Computation and Language · Computer Science 2025-02-25 Qin Zhu , Fei Huang , Runyu Peng , Keming Lu , Bowen Yu , Qinyuan Cheng , Xipeng Qiu , Xuanjing Huang , Junyang Lin

While Large Language Models (LLMs) have demonstrated proficiency in Deep Research or Wide Search, their capacity to solve highly complex questions-those requiring long-horizon planning, massive evidence gathering, and synthesis across…

Computation and Language · Computer Science 2026-03-04 Yubo Dong , Nianhao You , Yuxuan Hou , Zixun Sun , Yue Zhang , Liang Zhang , Siyuan Zhao , Hehe Fan

Current benchmarks for evaluating the reasoning capabilities of Large Language Models (LLMs) face significant limitations: task oversimplification, data contamination, and flawed evaluation items. These deficiencies necessitate more…

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

The advancement and extensive application of large language models (LLMs) have been remarkable, including their use in scientific research assistance. However, these models often generate scientifically incorrect or unsafe responses, and in…

Computation and Language · Computer Science 2024-11-28 Haochen Zhao , Xiangru Tang , Ziran Yang , Xiao Han , Xuanzhi Feng , Yueqing Fan , Senhao Cheng , Di Jin , Yilun Zhao , Arman Cohan , Mark Gerstein

Large language models (LLMs) can perform reasoning computations both internally within their latent space and externally by generating explicit token sequences like chains of thought. Significant progress in enhancing reasoning abilities…

Computation and Language · Computer Science 2025-04-16 Thilo Hagendorff , Sarah Fabi

As large language models (LLMs) become integral to code-related tasks, a central question emerges: Do LLMs truly understand program semantics? We introduce EquiBench, a new benchmark for evaluating LLMs through equivalence checking, i.e.,…

Machine Learning · Computer Science 2025-09-23 Anjiang Wei , Jiannan Cao , Ran Li , Hongyu Chen , Yuhui Zhang , Ziheng Wang , Yuan Liu , Thiago S. F. X. Teixeira , Diyi Yang , Ke Wang , Alex Aiken