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Geometric deep learning has recently achieved great success in non-Euclidean domains, and learning on 3D structures of large biomolecules is emerging as a distinct research area. However, its efficacy is largely constrained due to the…

Machine Learning · Computer Science 2023-10-31 Fang Wu , Lirong Wu , Dragomir Radev , Jinbo Xu , Stan Z. Li

Understanding biological processes, drug development, and biotechnological advancements requires a detailed analysis of protein structures and functions, a task that is inherently complex and time-consuming in traditional protein research.…

Artificial Intelligence · Computer Science 2025-04-21 Yijia Xiao , Edward Sun , Yiqiao Jin , Qifan Wang , Wei Wang

Discrete motion tokenization has recently enabled Large Language Models (LLMs) to serve as versatile backbones for motion understanding and motion-language reasoning. However, existing pipelines typically decouple motion quantization from…

Computer Vision and Pattern Recognition · Computer Science 2026-03-20 Zhankai Ye , Bofan Li , Yukai Jin , Shuoqiu Li , Wei Wang , Yanfu Zhang , Shangqian Gao , Xin Liu

Protein-specific large language models (Protein LLMs) are revolutionizing protein science by enabling more efficient protein structure prediction, function annotation, and design. While existing surveys focus on specific aspects or…

Protein representation learning is critical for numerous biological tasks. Recently, large transformer-based protein language models (pLMs) pretrained on large scale protein sequences have demonstrated significant success in sequence-based…

Machine Learning · Computer Science 2025-08-12 Xuefeng Liu , Songhao Jiang , Chih-chan Tien , Jinbo Xu , Rick Stevens

The parallels between protein sequences and natural language in their sequential structures have inspired the application of large language models (LLMs) to protein understanding. Despite the success of LLMs in NLP, their effectiveness in…

Quantitative Methods · Quantitative Biology 2024-07-09 Yiqing Shen , Zan Chen , Michail Mamalakis , Luhan He , Haiyang Xia , Tianbin Li , Yanzhou Su , Junjun He , Yu Guang Wang

Understanding the latent space geometry of large language models (LLMs) is key to interpreting their behavior and improving alignment. Yet it remains unclear to what extent LLMs linearly organize representations related to semantic…

Computation and Language · Computer Science 2026-01-22 Baturay Saglam , Paul Kassianik , Blaine Nelson , Sajana Weerawardhena , Yaron Singer , Amin Karbasi

Large language models (LLMs) have undergone significant expansion and have been increasingly integrated across various domains. Notably, in the realm of robot task planning, LLMs harness their advanced reasoning and language comprehension…

The applications of large language models (LLMs) are promising for biomedical and healthcare research. Despite the availability of open-source LLMs trained using a wide range of biomedical data, current research on the applications of LLMs…

Machine Learning · Computer Science 2024-09-25 Tianyu Liu , Yijia Xiao , Xiao Luo , Hua Xu , W. Jim Zheng , Hongyu Zhao

Learning effective protein representations is critical in a variety of tasks in biology such as predicting protein functions. Recent sequence representation learning methods based on Protein Language Models (PLMs) excel in sequence-based…

Quantitative Methods · Quantitative Biology 2023-10-19 Zuobai Zhang , Chuanrui Wang , Minghao Xu , Vijil Chenthamarakshan , Aurélie Lozano , Payel Das , Jian Tang

Protein language models (pLMs) pre-trained on vast protein sequence databases excel at various downstream tasks but often lack the structural knowledge essential for some biological applications. To address this, we introduce a method to…

Protein research is crucial in various fundamental disciplines, but understanding their intricate structure-function relationships remains challenging. Recent Large Language Models (LLMs) have made significant strides in comprehending…

Computational Engineering, Finance, and Science · Computer Science 2025-01-24 Chao Wang , Hehe Fan , Ruijie Quan , Yi Yang

Large language models (LLMs) can handle a wide variety of general tasks with simple prompts, without the need for task-specific training. Multimodal Large Language Models (MLLMs), built upon LLMs, have demonstrated impressive potential in…

Computer Vision and Pattern Recognition · Computer Science 2025-03-25 Tao Yu , Yi-Fan Zhang , Chaoyou Fu , Junkang Wu , Jinda Lu , Kun Wang , Xingyu Lu , Yunhang Shen , Guibin Zhang , Dingjie Song , Yibo Yan , Tianlong Xu , Qingsong Wen , Zhang Zhang , Yan Huang , Liang Wang , Tieniu Tan

Multimodal protein language models (PLMs) integrate sequence and token-based structural information, serving as a powerful foundation for protein modeling, generation, and design. However, the reliance on tokenizing 3D structures into…

Machine Learning · Computer Science 2025-06-13 Cheng-Yen Hsieh , Xinyou Wang , Daiheng Zhang , Dongyu Xue , Fei Ye , Shujian Huang , Zaixiang Zheng , Quanquan Gu

Multimodal Large Language Models (MLLMs) demonstrate exceptional semantic reasoning but struggle with 3D spatial perception when restricted to pure RGB inputs. Despite leveraging implicit geometric priors from 3D reconstruction models,…

Computer Vision and Pattern Recognition · Computer Science 2026-03-18 Jiaxin Zhang , Junjun Jiang , Haijie Li , Youyu Chen , Kui Jiang , Dave Zhenyu Chen

Deep neural-network-based language models (LMs) are increasingly applied to large-scale protein sequence data to predict protein function. However, being largely black-box models and thus challenging to interpret, current protein LM…

Quantitative Methods · Quantitative Biology 2024-08-06 Mai Ha Vu , Rahmad Akbar , Philippe A. Robert , Bartlomiej Swiatczak , Victor Greiff , Geir Kjetil Sandve , Dag Trygve Truslew Haug

Molecular property prediction is a crucial foundation for drug discovery. In recent years, pre-trained deep learning models have been widely applied to this task. Some approaches that incorporate prior biological domain knowledge into the…

Machine Learning · Computer Science 2024-08-20 Tianyu Zhang , Yuxiang Ren , Chengbin Hou , Hairong Lv , Xuegong Zhang

We explore Multimodal Large Language Models (MLLMs), which integrate LLMs like GPT-4 to handle multimodal data, including text, images, audio, and more. MLLMs demonstrate capabilities such as generating image captions and answering…

Computation and Language · Computer Science 2025-01-09 Shezheng Song , Xiaopeng Li , Shasha Li , Shan Zhao , Jie Yu , Jun Ma , Xiaoguang Mao , Weimin Zhang

Protein engineering is experiencing a paradigmatic shift through the integration of geometric deep learning into computational design workflows. While traditional strategies, such as rational design and directed evolution, have enabled…

Proteins adopt multiple structural conformations to perform their diverse biological functions, and understanding these conformations is crucial for advancing drug discovery. Traditional physics-based simulation methods often struggle with…

Biomolecules · Quantitative Biology 2025-03-14 Jiarui Lu , Xiaoyin Chen , Stephen Zhewen Lu , Chence Shi , Hongyu Guo , Yoshua Bengio , Jian Tang
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