English
Related papers

Related papers: A Scientific Reasoning Model for Organic Synthesis…

200 papers

Large language models (LLMs) have demonstrated strong reasoning abilities across specialized domains, motivating research into their application to legal reasoning. However, existing legal benchmarks often conflate factual recall with…

Artificial Intelligence · Computer Science 2025-11-21 Wenhan Yu , Xinbo Lin , Lanxin Ni , Jinhua Cheng , Lei Sha

Large language models (LLMs) perform strongly on many language tasks but still struggle with complex multi-step reasoning across disciplines. Existing reasoning datasets often lack disciplinary breadth, reasoning depth, and diversity, as…

Computation and Language · Computer Science 2026-02-03 Weize Liu , Yongchi Zhao , Yijia Luo , Mingyu Xu , Jiaheng Liu , Yanan Li , Xiguo Hu , Zhiqi Bai , Yuchi Xu , Wenbo Su , Bo Zheng

Modern computer-assisted synthesis planning (CASP) systems show promises at generating chemically valid reaction steps but struggle to incorporate strategic considerations such as convergent assembly, protecting group minimization, and…

Artificial Intelligence · Computer Science 2025-12-02 Daniel Armstrong , Zlatko Jončev , Andres M Bran , Philippe Schwaller

Training large language models (LLMs) with synthetic reasoning data has become a popular approach to enhancing their reasoning capabilities, while a key factor influencing the effectiveness of this paradigm is the quality of the generated…

Artificial Intelligence · Computer Science 2026-03-24 Zhuojie Yang , Wentao Wan , Keze Wang

Variant and gene interpretation are fundamental to personalized medicine and translational biomedicine. However, traditional approaches are manual and labor-intensive. Generative language models (LMs) can facilitate this process,…

Artificial Intelligence · Computer Science 2025-10-15 Owen Queen , Harrison G. Zhang , James Zou

Retrieval-Augmented Generation (RAG) grounds large language models (LLMs) in external evidence, but fails when retrieved sources conflict or contain outdated or subjective information. Prior work address these issues independently but lack…

Computation and Language · Computer Science 2025-12-19 Shubham Mishra , Samyek Jain , Gorang Mehrishi , Shiv Tiwari , Harsh Sharma , Pratik Narang , Dhruv Kumar

Creating high-quality figures and visualizations for scientific papers is a time-consuming task that requires both deep domain knowledge and professional design skills. Despite over 2.5 million scientific papers published annually, the…

Artificial Intelligence · Computer Science 2026-01-09 Siyuan Huang , Yutong Gao , Juyang Bai , Yifan Zhou , Zi Yin , Xinxin Liu , Rama Chellappa , Chun Pong Lau , Sayan Nag , Cheng Peng , Shraman Pramanick

Retrosynthesis prediction aims to infer the reactant molecule based on a given product molecule, which is a fundamental task in chemical synthesis. However, existing models rely on static pattern-matching paradigm, which limits their…

Machine Learning · Computer Science 2025-12-08 Xinyi Li , Sai Wang , Yutian Lin , Yu Wu , Yi Yang

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

Quantitative chemistry is central to modern chemical research, yet the ability of large language models (LLMs) to perform its rigorous, step-by-step calculations remains underexplored. To fill this blank, we propose QCBench, a Quantitative…

Artificial Intelligence · Computer Science 2025-11-05 Jiaqing Xie , Weida Wang , Ben Gao , Zhuo Yang , Haiyuan Wan , Shufei Zhang , Tianfan Fu , Yuqiang Li

Reasoning is essential for closed-domain QA systems in which procedural correctness and policy compliance are critical. While large language models (LLMs) have shown strong performance on many reasoning tasks, recent work reveals that their…

Artificial Intelligence · Computer Science 2025-09-16 Tuan Bui , An Nguyen , Phat Thai , Minh Hua , Ngan Pham L. N. , Ngan Pham T. B. , Dung Le , Long Nguyen , Thanh-Tung Tran , Thang Bui , Tho Quan

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

The chemical reaction recommendation is to select proper reaction condition parameters for chemical reactions, which is pivotal to accelerating chemical science. With the rapid development of large language models (LLMs), there is growing…

Artificial Intelligence · Computer Science 2026-03-27 Cheng Yang , Jiaxuan Lu , Haiyuan Wan , Junchi Yu , Feiwei Qin

In this paper, we introduce SciGen, a new challenge dataset for the task of reasoning-aware data-to-text generation consisting of tables from scientific articles and their corresponding descriptions. Describing scientific tables goes beyond…

Computation and Language · Computer Science 2021-04-20 Nafise Sadat Moosavi , Andreas Rücklé , Dan Roth , Iryna Gurevych

Reinforcement learning (RL) is emerging as a powerful paradigm for enabling large language models (LLMs) to perform complex reasoning tasks. Recent advances indicate that integrating RL with retrieval-augmented generation (RAG) allows LLMs…

Computation and Language · Computer Science 2025-08-13 Wentao Jiang , Xiang Feng , Zengmao Wang , Yong Luo , Pingbo Xu , Zhe Chen , Bo Du , Jing Zhang

Since the launch of ChatGPT at the end of 2022, generative dialogue models represented by ChatGPT have quickly become essential tools in daily life. As user expectations increase, enhancing the capability of generative dialogue models to…

Computation and Language · Computer Science 2024-09-02 Yuetong Zhao , Hongyu Cao , Xianyu Zhao , Zhijian Ou

Retrieval-Augmented Generation (RAG) enhances Large Language Models (LLMs) by grounding responses in external knowledge during inference. However, conventiona RAG systems under-perform on structured tabular data, largely due to coarse…

Computation and Language · Computer Science 2026-05-05 Zebin Guo , Weidong Geng , Ruichen Mao

The integration of external knowledge through Retrieval-Augmented Generation (RAG) has become foundational in enhancing large language models (LLMs) for knowledge-intensive tasks. However, existing RAG paradigms often overlook the cognitive…

Artificial Intelligence · Computer Science 2025-09-24 Yu Wang , Shiwan Zhao , Zhihu Wang , Ming Fan , Xicheng Zhang , Yubo Zhang , Zhengfan Wang , Heyuan Huang , Ting Liu

In knowledge-intensive tasks, especially in high-stakes domains like medicine and law, it is critical not only to retrieve relevant information but also to provide causal reasoning and explainability. Large language models (LLMs) have…

Artificial Intelligence · Computer Science 2025-03-18 Hang Luo , Jian Zhang , Chujun Li

Question Answering (QA) systems face challenges in handling complex questions that require multi-domain knowledge synthesis. The naive RAG models, although effective in information retrieval, struggle with complex questions that require…

Computation and Language · Computer Science 2024-10-24 Ziyang Chen , Xiaobin Wang , Yong Jiang , Jinzhi Liao , Pengjun Xie , Fei Huang , Xiang Zhao