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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

Training large reasoning models (LRMs) with reinforcement learning in STEM domains is hindered by the scarcity of high-quality, diverse, and verifiable problem sets. Existing synthesis methods, such as Chain-of-Thought prompting, often…

Artificial Intelligence · Computer Science 2025-05-27 Xiong Jun Wu , Zhenduo Zhang , ZuJie Wen , Zhiqiang Zhang , Wang Ren , Lei Shi , Cai Chen , Deng Zhao , Qing Wang , Xudong Han , Chengfu Tang , Dingnan Jin , Qing Cui , Jun Zhou

Large language models (LLMs) have shown remarkable capabilities in general domains, but their application to multi-omics biology remains underexplored. To address this gap, we introduce Biology-Instructions, the first large-scale…

Owing to their powerful semantic reasoning capabilities, Large Language Models (LLMs) have been effectively utilized as recommenders, achieving impressive performance. However, the high inference latency of LLMs significantly restricts…

Information Retrieval · Computer Science 2024-08-21 Yu Cui , Feng Liu , Pengbo Wang , Bohao Wang , Heng Tang , Yi Wan , Jun Wang , Jiawei Chen

Optimal operation of chemical processes is vital for energy, resource, and cost savings in chemical engineering. The problem of optimal operation can be tackled with reinforcement learning, but traditional reinforcement learning methods…

Machine Learning · Computer Science 2025-11-21 Dean Brandner , Sergio Lucia

The rapid expansion of chemistry literature poses significant challenges for researchers seeking to efficiently access domain-specific knowledge. To support advancements in chemistry-focused natural language processing (NLP), we present…

Artificial Intelligence · Computer Science 2025-06-16 Mahmoud Amiri , Thomas Bocklitz

Artificial intelligence has been applied in various aspects of online education to facilitate teaching and learning. However, few approaches has been made toward a complete AI-powered tutoring system. In this work, we explore the…

Human-Computer Interaction · Computer Science 2024-08-06 Yulin Chen , Ning Ding , Hai-Tao Zheng , Zhiyuan Liu , Maosong Sun , Bowen Zhou

With the capabilities of understanding and executing natural language instructions, Large language models (LLMs) can potentially act as a powerful tool for textual data augmentation. However, the quality of augmented data depends heavily on…

Computation and Language · Computer Science 2024-04-30 Yichuan Li , Kaize Ding , Jianling Wang , Kyumin Lee

The synthesis of inorganic crystalline materials is essential for modern technology, especially in quantum materials development. However, designing efficient synthesis workflows remains a significant challenge due to the precise…

Multi-LLM collaboration promises accurate, robust, and context-aware solutions, yet existing approaches rely on implicit selection and output assessment without analyzing whether collaborating models truly complement or conflict. We…

Machine Learning · Computer Science 2025-10-07 Huascar Sanchez , Briland Hitaj

Large language models (LLMs) are increasingly applied to materials science questions, including literature comprehension, property prediction, materials discovery and alloy design. At the same time, a wide range of physics-based…

Materials Science · Physics 2025-12-17 Siyu Liu , Bo Hu , Beilin Ye , Jiamin Xu , David J. Srolovitz , Tongqi Wen

Large language model (LLM) research and development has overwhelmingly focused on the world's major languages, leading to under-representation of low-resource languages such as Irish. This paper introduces \textbf{Qomhr\'a}, a bilingual…

Computation and Language · Computer Science 2026-01-09 Joseph McInerney , Khanh-Tung Tran , Liam Lonergan , Ailbhe Ní Chasaide , Neasa Ní Chiaráin , Barry Devereux

The development of synthesis procedures remains a fundamental challenge in materials discovery, with procedural knowledge scattered across decades of scientific literature in unstructured formats that are challenging for systematic…

The growth of Massive Open Online Courses (MOOCs) presents significant challenges for personalized learning, where concept recommendation is crucial. Existing approaches typically rely on heterogeneous information networks or knowledge…

Information Retrieval · Computer Science 2025-11-27 Xiangrui Xiong , Yichuan Lu , Zifei Pan , Chang Sun

Question Answering (QA) effectively evaluates language models' reasoning and knowledge depth. While QA datasets are plentiful in areas like general domain and biomedicine, academic chemistry is less explored. Chemical QA plays a crucial…

Computation and Language · Computer Science 2024-07-25 Xiuying Chen , Tairan Wang , Taicheng Guo , Kehan Guo , Juexiao Zhou , Haoyang Li , Mingchen Zhuge , Jürgen Schmidhuber , Xin Gao , Xiangliang Zhang

The combination of Large Language Models (LLMs), systematic evaluation, and evolutionary algorithms has enabled breakthroughs in combinatorial optimization and scientific discovery. We propose to extend this powerful combination to the…

Artificial Intelligence · Computer Science 2026-03-12 Carlo Bosio , Mark W. Mueller

Over the past decade, Artificial Intelligence has significantly advanced, mostly driven by large-scale neural approaches. However, in the chemical process industry, where safety is critical, these methods are often unsuitable due to their…

Machine Learning · Computer Science 2026-03-24 Julien Amblard , Niklas Groll , Matthew Tait , Mark Law , Gürkan Sin , Alessandra Russo

The rapid advancement of large language models (LLMs) has created a diverse landscape of models, each excelling at different tasks. This diversity drives researchers to employ multiple LLMs in practice, leaving behind valuable multi-LLM log…

Machine Learning · Computer Science 2025-09-30 Tao Feng , Haozhen Zhang , Zijie Lei , Pengrui Han , Mostofa Patwary , Mohammad Shoeybi , Bryan Catanzaro , Jiaxuan You

Automatic detection of multimodal misinformation has gained a widespread attention recently. However, the potential of powerful Large Language Models (LLMs) for multimodal misinformation detection remains underexplored. Besides, how to…

Computation and Language · Computer Science 2024-04-09 Longzheng Wang , Xiaohan Xu , Lei Zhang , Jiarui Lu , Yongxiu Xu , Hongbo Xu , Minghao Tang , Chuang Zhang

Large Language Models (LLMs) have shown remarkable performance in various natural language processing tasks but face challenges in mathematical reasoning, where complex problem-solving requires both linguistic understanding and mathematical…

Computation and Language · Computer Science 2025-03-20 Shuguang Chen , Guang Lin