English
Related papers

Related papers: Structural Reasoning Improves Molecular Understand…

200 papers

Predicting molecular properties is a critical component of drug discovery. Recent advances in deep learning, particularly Graph Neural Networks (GNNs), have enabled end-to-end learning from molecular structures, reducing reliance on manual…

Computation and Language · Computer Science 2025-09-26 Peng Zhou , Lai Hou Tim , Zhixiang Cheng , Kun Xie , Chaoyi Li , Wei Liu , Xiangxiang Zeng

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

Multimodal Large Language Models (MLLMs) have demonstrated impressive performance in general vision-language tasks. However, recent studies have exposed critical limitations in their spatial reasoning capabilities. This deficiency in…

Machine Learning · Computer Science 2025-06-04 Huanyu Zhang , Chengzu Li , Wenshan Wu , Shaoguang Mao , Yifan Zhang , Haochen Tian , Ivan Vulić , Zhang Zhang , Liang Wang , Tieniu Tan , Furu Wei

Reasoning is a fundamental aspect of human intelligence that plays a crucial role in activities such as problem solving, decision making, and critical thinking. In recent years, large language models (LLMs) have made significant progress in…

Computation and Language · Computer Science 2023-05-29 Jie Huang , Kevin Chen-Chuan Chang

We present Team asdfo123's submission to the LLMSR@XLLM25 shared task, which evaluates large language models on producing fine-grained, controllable, and interpretable reasoning processes. Systems must extract all problem conditions,…

Computation and Language · Computer Science 2025-05-20 Xinye Li , Mingqi Wan , Dianbo Sui

Large language models (LLMs) have recently shown remarkable performance in language tasks and beyond. However, due to their limited inherent causal reasoning ability, LLMs still face challenges in handling tasks that require robust causal…

Computation and Language · Computer Science 2025-03-13 Xin Li , Zhuo Cai , Shoujin Wang , Kun Yu , Fang Chen

Large Language Models (LLMs) increasingly exhibit strong reasoning abilities, often attributed to their capacity to generate chain-of-thought-style intermediate reasoning. Recent work suggests that exposure to code can further enhance these…

Machine Learning · Computer Science 2026-01-30 Lukas Twist , Shu Yang , Hanqi Yan , Jingzhi Gong , Di Wang , Helen Yannakoudakis , Jie M. Zhang

A molecule's properties are fundamentally determined by its composition and structure encoded in its molecular graph. Thus, reasoning about molecular properties requires the ability to parse and understand the molecular graph. Large…

Machine Learning · Computer Science 2026-01-22 Christoph Bartmann , Johannes Schimunek , Mykyta Ielanskyi , Philipp Seidl , Günter Klambauer , Sohvi Luukkonen

Mathematical reasoning is essential for problem-solving in education, science, and industry, serving as a crucial benchmark for evaluating artificial intelligence systems. As Large Language Models (LLMs) improve their reasoning…

Computation and Language · Computer Science 2026-05-20 Husnain Amjad , Raja Khurram Shahzad , Aamir Shahzad , Mehwish Fatima

Large language models (LLMs) are becoming attractive as few-shot reasoners to solve Natural Language (NL)-related tasks. However, the understanding of their capability to process structured data like tables remains an under-explored area.…

Computation and Language · Computer Science 2024-07-18 Yuan Sui , Mengyu Zhou , Mingjie Zhou , Shi Han , Dongmei Zhang

While large language models (LLMs) have demonstrated strong capability in structured prediction tasks such as semantic parsing, few amounts of research have explored the underlying mechanisms of their success. Our work studies different…

Computation and Language · Computer Science 2023-02-01 Daking Rai , Yilun Zhou , Bailin Wang , Ziyu Yao

Large Language Models (LLMs) have demonstrated impressive capabilities in structured reasoning and symbolic tasks, with coding emerging as a particularly successful application. This progress has naturally motivated efforts to extend these…

Artificial Intelligence · Computer Science 2026-02-02 Andrea Asperti , Alberto Naibo , Claudio Sacerdoti Coen

Effective code generation with language models hinges on two critical factors: accurately understanding the intent of the prompt and generating code that applies algorithmic reasoning to produce correct solutions capable of passing diverse…

Artificial Intelligence · Computer Science 2025-10-21 Amir Jalilifard , Anderson de Rezende Rocha , Marcos Medeiros Raimundo

The rapid advancements in large Language models (LLMs) have significantly enhanced their reasoning capabilities, driven by various strategies such as multi-agent collaboration. However, unlike the well-established performance improvements…

Artificial Intelligence · Computer Science 2026-04-23 Zihan Chen , Song Wang , Zhen Tan , Xingbo Fu , Zhenyu Lei , Peng Wang , Huan Liu , Cong Shen , Jundong Li

Recent generations of language models have introduced Large Reasoning Models (LRMs) that generate detailed thinking processes before providing answers. While these models demonstrate improved performance on reasoning benchmarks, their…

Artificial Intelligence · Computer Science 2025-11-21 Parshin Shojaee , Iman Mirzadeh , Keivan Alizadeh , Maxwell Horton , Samy Bengio , Mehrdad Farajtabar

Large language models (LLMs) have demonstrated strong performance in general-purpose machine translation, but their effectiveness in complex, domain-sensitive translation tasks remains underexplored. Recent advancements in Large Reasoning…

Computation and Language · Computer Science 2025-05-27 Yongshi Ye , Biao Fu , Chongxuan Huang , Yidong Chen , Xiaodong Shi

Despite impressive advancements in Visual-Language Models (VLMs) for multi-modal tasks, their reliance on RGB inputs limits precise spatial understanding. Existing methods for integrating spatial cues, such as point clouds or depth, either…

Computer Vision and Pattern Recognition · Computer Science 2025-10-27 Yang Liu , Ming Ma , Xiaomin Yu , Pengxiang Ding , Han Zhao , Mingyang Sun , Siteng Huang , Donglin Wang

The ability to robustly identify causal relationships is essential for autonomous decision-making and adaptation to novel scenarios. However, accurately inferring causal structure requires integrating both world knowledge and abstract…

Machine Learning · Computer Science 2025-06-17 Khurram Yamin , Shantanu Gupta , Gaurav R. Ghosal , Zachary C. Lipton , Bryan Wilder

Spatial reasoning is a crucial component of both biological and artificial intelligence. In this work, we present a comprehensive study of the capability of current state-of-the-art large language models (LLMs) on spatial reasoning. To…

Computation and Language · Computer Science 2024-06-10 Md Imbesat Hassan Rizvi , Xiaodan Zhu , Iryna Gurevych

Molecule generation and optimization is a fundamental task in chemical domain. The rapid development of intelligent tools, especially large language models (LLMs) with powerful knowledge reserves and interactive capabilities, has provided…

Machine Learning · Computer Science 2026-02-10 Haoran Liu , Zheni Zeng , Yukun Yan , Yuxuan Chen , Yunduo Xiao