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Large Language Models (LLMs) have achieved remarkable success and have been applied across various scientific fields, including chemistry. However, many chemical tasks require the processing of visual information, which cannot be…

In many scientific fields, large language models (LLMs) have revolutionized the way text and other modalities of data (e.g., molecules and proteins) are handled, achieving superior performance in various applications and augmenting the…

Computation and Language · Computer Science 2024-10-01 Yu Zhang , Xiusi Chen , Bowen Jin , Sheng Wang , Shuiwang Ji , Wei Wang , Jiawei Han

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

Molecular optimization is a crucial yet complex and time-intensive process that often acts as a bottleneck for drug development. Traditional methods rely heavily on trial and error, making multi-objective optimization both time-consuming…

Biomolecules · Quantitative Biology 2025-03-06 Jiajun Yu , Yizhen Zheng , Huan Yee Koh , Shirui Pan , Tianyue Wang , Haishuai Wang

Large language models (LLMs) demonstrate remarkable ability to comprehend, reason, and generate following nature language instructions. However, the development of LLMs has been primarily focused on high-resource languages, such as English,…

Text-to-image generation has advanced rapidly with diffusion models, progressing from CLIP and T5 conditioning to unified systems where a single LLM backbone handles both visual understanding and generation. Despite the architectural…

Computer Vision and Pattern Recognition · Computer Science 2026-05-06 Sucheng Ren , Chen Chen , Zhenbang Wang , Liangchen Song , Xiangxin Zhu , Alan Yuille , Liang-Chieh Chen , Jiasen Lu

Recently, multimodal large language models (MLLMs) have achieved significant advancements across various domains, and corresponding evaluation benchmarks have been continuously refined and improved. In this process, benchmarks in the…

Computation and Language · Computer Science 2025-08-20 Jiacheng Ruan , Dan Jiang , Xian Gao , Ting Liu , Yuzhuo Fu , Yangyang Kang

Large language models (LLMs) have demonstrated immense capabilities in understanding textual data and are increasingly being adopted to help researchers accelerate scientific discovery through knowledge extraction (information retrieval),…

Computer Vision and Pattern Recognition · Computer Science 2025-05-30 Robinson Umeike , Neil Getty , Fangfang Xia , Rick Stevens

Multimodal large language models (MLLMs) perform strongly on natural images, yet their ability to understand discrete visual symbols remains unclear. We present a multi-domain benchmark spanning language, culture, mathematics, physics and…

We present Innovator-VL, a scientific multimodal large language model designed to advance understanding and reasoning across diverse scientific domains while maintaining excellent performance on general vision tasks. Contrary to the trend…

Large Language Models (LLMs) represent a class of deep learning models adept at understanding natural language and generating coherent responses to various prompts or queries. These models far exceed the complexity of conventional neural…

Machine Learning · Computer Science 2024-12-05 Minghao Shao , Abdul Basit , Ramesh Karri , Muhammad Shafique

Molecule discovery plays a crucial role in various scientific fields, advancing the design of tailored materials and drugs. However, most of the existing methods heavily rely on domain experts, require excessive computational cost, or…

Computation and Language · Computer Science 2024-05-10 Jiatong Li , Yunqing Liu , Wenqi Fan , Xiao-Yong Wei , Hui Liu , Jiliang Tang , Qing Li

Large language models (LLMs) are increasingly used to meet user information needs, but their effectiveness in dealing with user queries that contain various types of ambiguity remains unknown, ultimately risking user trust and satisfaction.…

Computation and Language · Computer Science 2024-06-04 Tong Zhang , Peixin Qin , Yang Deng , Chen Huang , Wenqiang Lei , Junhong Liu , Dingnan Jin , Hongru Liang , Tat-Seng Chua

Although instruction-tuned large language models (LLMs) have exhibited remarkable capabilities across various NLP tasks, their effectiveness on other data modalities beyond text has not been fully studied. In this work, we propose…

Computation and Language · Computer Science 2023-06-16 Chenyang Lyu , Minghao Wu , Longyue Wang , Xinting Huang , Bingshuai Liu , Zefeng Du , Shuming Shi , Zhaopeng Tu

Recently, Large Language Models (LLMs) have demonstrated great potential in natural language-driven molecule discovery. However, existing datasets and benchmarks for molecule-text alignment are predominantly built on one-to-one mappings,…

Computation and Language · Computer Science 2026-05-25 Jiatong Li , Junxian Li , Weida Wang , Yunqing Liu , Changmeng Zheng , Yatao Bian , Dongzhan Zhou , Xiao-yong Wei , Qing Li

The field of Artificial Intelligence (AI) continues to drive transformative innovations, with significant progress in conversational interfaces, autonomous vehicles, and intelligent content creation. Since the launch of ChatGPT in late…

Computation and Language · Computer Science 2025-01-13 Hussain Ahmad , Diksha Goel

Large Language Models (LLMs) have exhibited impressive generation capabilities, but they suffer from hallucinations when solely relying on their internal knowledge, especially when answering questions that require less commonly known…

Computation and Language · Computer Science 2023-11-01 Wenting Zhao , Ye Liu , Tong Niu , Yao Wan , Philip S. Yu , Shafiq Joty , Yingbo Zhou , Semih Yavuz

Large language models (LLMs) excel in complex tasks through advanced prompting techniques like Chain-of-Thought (CoT) and Tree-of-Thought (ToT), but their reliance on manually crafted, task-specific prompts limits adaptability and…

Computation and Language · Computer Science 2025-07-04 Tao Xiong , Xavier Hu , Wenyan Fan , Shengyu Zhang

Large Language Models (LLMs) demonstrate human-level capabilities in dialogue, reasoning, and knowledge retention. However, even the most advanced LLMs face challenges such as hallucinations and real-time updating of their knowledge.…

Computation and Language · Computer Science 2024-09-10 Xuanwang Zhang , Yunze Song , Yidong Wang , Shuyun Tang , Xinfeng Li , Zhengran Zeng , Zhen Wu , Wei Ye , Wenyuan Xu , Yue Zhang , Xinyu Dai , Shikun Zhang , Qingsong Wen

To ensure the trustworthiness and interpretability of AI systems, it is essential to align machine learning models with human domain knowledge. This can be a challenging and time-consuming endeavor that requires close communication between…

Machine Learning · Computer Science 2025-04-01 Alexander Koebler , Ingo Thon , Florian Buettner