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Large Language Models (LLMs) have reshaped our world with significant advancements in science, engineering, and society through applications ranging from scientific discoveries and medical diagnostics to Chatbots. Despite their ubiquity and…

Artificial Intelligence · Computer Science 2025-08-26 Kushal Raj Bhandari , Pin-Yu Chen , Jianxi Gao

Reducing hallucination of Large Language Models (LLMs) is imperative for use in the sciences, where reliability and reproducibility are crucial. However, LLMs inherently lack long-term memory, making it a nontrivial, ad hoc, and inevitably…

Computation and Language · Computer Science 2024-10-11 Yuan Chiang , Elvis Hsieh , Chia-Hong Chou , Janosh Riebesell

Large Language Models (LLMs) and Large Multimodal Models (LMMs) demonstrate impressive problem-solving skills in many tasks and domains. However, their ability to reason with complex images in academic domains has not been systematically…

Multimedia · Computer Science 2025-10-01 Chenghao Ma , Haihong E. , Junpeng Ding , Jun Zhang , Ziyan Ma , Huang Qing , Bofei Gao , Liang Chen , Yifan Zhu , Meina Song

Large Language Models (LLMs) have demonstrated exceptional performance in general knowledge and reasoning tasks across various domains. However, their effectiveness in specialized scientific fields like Chemical and Biological Engineering…

Artificial Intelligence · Computer Science 2025-05-20 Gaurab Sarkar , Sougata Saha

Large Language Models (LLMs) with their strong task-handling capabilities have shown remarkable advancements across a spectrum of fields, moving beyond natural language understanding. However, their proficiency within the chemistry domain…

Computer Vision and Pattern Recognition · Computer Science 2026-02-02 Khiem Le , Zhichun Guo , Kaiwen Dong , Xiaobao Huang , Bozhao Nan , Roshni Iyer , Xiangliang Zhang , Olaf Wiest , Wei Wang , Ting Hua , Nitesh V. Chawla

Large language models (LLMs) have shown impressive performance on complex reasoning by leveraging chain-of-thought (CoT) prompting to generate intermediate reasoning chains as the rationale to infer the answer. However, existing CoT studies…

Computation and Language · Computer Science 2024-05-21 Zhuosheng Zhang , Aston Zhang , Mu Li , Hai Zhao , George Karypis , Alex Smola

Large language models (LLMs) have shown amazing capabilities in knowledge memorization and the present. However, when it comes to domain-specific knowledge and downstream tasks like medical, general LLMs are often unable to give precise…

Computation and Language · Computer Science 2024-06-06 Maojun Sun

Cross-modal reasoning (CMR), the intricate process of synthesizing and drawing inferences across divergent sensory modalities, is increasingly recognized as a crucial capability in the progression toward more sophisticated and…

Computation and Language · Computer Science 2024-10-01 Shengsheng Qian , Zuyi Zhou , Dizhan Xue , Bing Wang , Changsheng Xu

While large language models (LLMs) excel in mathematical and code reasoning, we observe they struggle with social reasoning tasks, exhibiting cognitive confusion, logical inconsistencies, and conflation between objective world states and…

Computation and Language · Computer Science 2025-10-14 Jialu Du , Guiyang Hou , Yihui Fu , Chen Wu , Wenqi Zhang , Yongliang Shen , Weiming Lu

Energy system models are increasingly employed to guide long-term planning in multi-sectoral environments where decisions span electricity, heat, transport, land use, and industry. While these models provide rigorous quantitative insights,…

Machine Learning · Computer Science 2025-12-02 Ali Forootani , Mohammad Sadr , Danial Esmaeili Aliabadi , Daniela Thraen

Logical reasoning consistently plays a fundamental and significant role in the domains of knowledge engineering and artificial intelligence. Recently, Large Language Models (LLMs) have emerged as a noteworthy innovation in natural language…

Computation and Language · Computer Science 2024-09-17 Fangzhi Xu , Qika Lin , Jiawei Han , Tianzhe Zhao , Jun Liu , Erik Cambria

Machine learning accelerates molecular property prediction, yet state-of-the-art Large Language Models and Graph Neural Networks operate as black boxes. In drug discovery, where safety is critical, this opacity risks masking false…

Machine Learning · Computer Science 2026-03-03 Oscar Rivera , Ziqing Wang , Matthieu Dagommer , Abhishek Pandey , Kaize Ding

Autonomous driving technology, a catalyst for revolutionizing transportation and urban mobility, has the tend to transition from rule-based systems to data-driven strategies. Traditional module-based systems are constrained by cumulative…

Artificial Intelligence · Computer Science 2024-08-13 Zhenjie Yang , Xiaosong Jia , Hongyang Li , Junchi Yan

Large Language Models (LLMs) have shown impressive capabilities in contextual understanding and reasoning. However, evaluating their performance across diverse scientific domains remains underexplored, as existing benchmarks primarily focus…

Computation and Language · Computer Science 2025-05-22 Jing Yu , Yuqi Tang , Kehua Feng , Mingyang Rao , Lei Liang , Zhiqiang Zhang , Mengshu Sun , Wen Zhang , Qiang Zhang , Keyan Ding , Huajun Chen

Recently, large language models (LLMs) have shown significant progress, approaching human perception levels. In this work, we demonstrate that despite these advances, LLMs still struggle to reason using molecular structural information.…

Machine Learning · Computer Science 2025-05-26 Yunhui Jang , Jaehyung Kim , Sungsoo Ahn

Interpretation is critical for disease diagnosis, but existing models struggle to balance predictive accuracy with human-understandable rationales. While large language models (LLMs) offer strong reasoning abilities, their clinical use is…

Computation and Language · Computer Science 2025-07-15 Shuai Niu , Jing Ma , Hongzhan Lin , Liang Bai , Zhihua Wang , Yida Xu , Yunya Song , Xian Yang

Language has long been conceived as an essential tool for human reasoning. The breakthrough of Large Language Models (LLMs) has sparked significant research interest in leveraging these models to tackle complex reasoning tasks. Researchers…

Small Language Models (SLMs) are attractive for cost-sensitive and resource-limited settings due to their efficient, low-latency inference. However, they often struggle with complex, knowledge-intensive tasks that require structured…

Artificial Intelligence · Computer Science 2026-02-03 Shaoxiong Yang , Junting Li , Mengyuan Zhang , Chao Li , Wei Liu , Jian Luan

Designing de-novo molecules with desired property profiles requires efficient exploration of the vast chemical space ranging from $10^{23}$ to $10^{60}$ possible synthesizable candidates. While various deep generative models have been…

Machine Learning · Computer Science 2025-08-25 Kamran Chitsaz , Roshan Balaji , Quentin Fournier , Nirav Pravinbhai Bhatt , Sarath Chandar

Large language models (LLMs) hold considerable potential for advancing scientific discovery, yet systematic assessment of their dynamic reasoning in real-world research remains limited. Current scientific evaluation benchmarks predominantly…

Computation and Language · Computer Science 2026-03-27 Taolin Han , Shuang Wu , Jinghang Wang , Yuhao Zhou , Renquan Lv , Bing Zhao , Wei Hu