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Protein-protein interactions (PPIs) are essentials for many biological processes where two or more proteins physically bind together to achieve their functions. Modeling PPIs is useful for many biomedical applications, such as vaccine…

Biomolecules · Quantitative Biology 2021-12-10 Yang Xue , Zijing Liu , Xiaomin Fang , Fan Wang

Proteins are essential for life, and their structure determines their function. The protein secondary structure is formed by the folding of the protein primary structure, and the protein tertiary structure is formed by the bending and…

Biomolecules · Quantitative Biology 2024-03-11 Yanlin Zhou , Kai Tan , Xinyu Shen , Zheng He , Haotian Zheng

Recent advances in generative modeling show that pretrained representations can improve generation as conditioning features or alignment targets. Motivated by this, we study protein representations for predicting structures beyond…

Biomolecules · Quantitative Biology 2026-05-27 Taewon Kim , Hyosoon Jang , Hyunjin Seo , Seonghwan Seo , Hyeongwoo Kim , Wonho Zhung , Mingyeong Shin , Wooyoun Kim , Sungsoo Ahn

In this study, we propose HOPER (HOlistic ProtEin Representation), a novel multimodal learning framework designed to enhance protein function prediction (PFP) in low-data settings. The challenge of predicting protein functions is compounded…

Biomolecules · Quantitative Biology 2024-12-18 Serbülent Ünsal , Sinem Özdemir , Bünyamin Kasap , M. Erşan Kalaycı , Kemal Turhan , Tunca Doğan , Aybar C. Acar

Recent advances in protein function prediction exploit graph-based deep learning approaches to correlate the structural and topological features of proteins with their molecular functions. However, proteins in vivo are not static but…

Biomolecules · Quantitative Biology 2022-11-22 Yuan Chiang , Wei-Han Hui , Shu-Wei Chang

Designing protein sequences that fold into a target 3-D structure, termed as the inverse folding problem, is central to protein engineering. However, it remains challenging due to the vast sequence space and the importance of local…

Quantitative Methods · Quantitative Biology 2026-03-17 Sazan Mahbub , Souvik Kundu , Eric P. Xing

Proteins, essential to biological systems, perform functions intricately linked to their three-dimensional structures. Understanding the relationship between protein structures and their amino acid sequences remains a core challenge in…

Quantitative Methods · Quantitative Biology 2024-11-04 Liang He , Peiran Jin , Yaosen Min , Shufang Xie , Lijun Wu , Tao Qin , Xiaozhuan Liang , Kaiyuan Gao , Yuliang Jiang , Tie-Yan Liu

In this paper we address the problem of protein classification starting from a multi-view 2D representation of proteins. From each 3D protein structure, a large set of 2D projections is generated using the protein visualization software…

Computer Vision and Pattern Recognition · Computer Science 2019-10-30 Loris Nanni , Alessandra Lumini , Federica Pasquali , Sheryl Brahnam

A large number of protein sequences are becoming available through the application of novel high-throughput sequencing technologies. Experimental functional characterization of these proteins is time-consuming and expensive, and is often…

Genomics · Quantitative Biology 2017-09-28 Maxat Kulmanov , Mohammed Asif Khan , Robert Hoehndorf

Predicting protein secondary structure is essential for understanding protein function and advancing drug discovery. However, the intricate sequence-structure relationship poses significant challenges for accurate modeling. To address…

Machine Learning · Computer Science 2026-03-16 Yining Qian , Lijie Su , Meiling Xu , Xianpeng Wang

Predicting stroke risk is a complex challenge that can be enhanced by integrating diverse clinically available data modalities. This study introduces a self-supervised multimodal framework that combines 3D brain imaging, clinical data, and…

Computer Vision and Pattern Recognition · Computer Science 2025-07-09 Camille Delgrange , Olga Demler , Samia Mora , Bjoern Menze , Ezequiel de la Rosa , Neda Davoudi

Multimodal recommendation systems utilize various types of information, including images and text, to enhance the effectiveness of recommendations. The key challenge is predicting user purchasing behavior from the available data. Current…

Information Retrieval · Computer Science 2025-11-04 Ke Shi , Yan Zhang , Miao Zhang , Lifan Chen , Jiali Yi , Kui Xiao , Xiaoju Hou , Zhifei Li

Polymers are high-molecular-weight compounds constructed by the covalent bonding of numerous identical or similar monomers so that their 3D structures are complex yet exhibit unignorable regularity. Typically, the properties of a polymer,…

Machine Learning · Computer Science 2024-07-29 Fanmeng Wang , Wentao Guo , Minjie Cheng , Shen Yuan , Hongteng Xu , Zhifeng Gao

Designing novel functional proteins crucially depends on accurately modeling their fitness landscape. Given the limited availability of functional annotations from wet-lab experiments, previous methods have primarily relied on…

Machine Learning · Computer Science 2024-12-03 Zuobai Zhang , Pascal Notin , Yining Huang , Aurélie Lozano , Vijil Chenthamarakshan , Debora Marks , Payel Das , Jian Tang

For both driving safety and efficiency, automated vehicles should be able to predict the behavior of surrounding traffic participants in a complex dynamic environment. To accomplish such a task, trajectory prediction is the key. Although…

Signal Processing · Electrical Eng. & Systems 2020-08-17 Zehan Wang , Sihong Zhou , Yuyao Huang , Wei Tian

The Gene or DNA sequence in every cell does not control genetic properties on its own; Rather, this is done through translation of DNA into protein and subsequent formation of a certain 3D structure. The biological function of a protein is…

Computational Engineering, Finance, and Science · Computer Science 2019-05-30 Leila Khalatbari , Mohammad Reza Kangavari , Saeid Hosseini , Hongzhi Yin , Ngai-Man Cheung

Protein analysis tasks arising in healthcare settings often require accurate reasoning under protein sequence constraints, involving tasks such as functional interpretation of disease-related variants, protein-level analysis for clinical…

Artificial Intelligence · Computer Science 2026-03-03 Congying Liu , Taihao Li , Ming Huang , Xingyuan Wei , Peipei Liu , Yiqing Shen , Yanxu Mao , Tiehan Cui

Accurate protein function prediction requires integrating heterogeneous intrinsic signals (e.g., sequence and structure) with noisy extrinsic contexts (e.g., protein-protein interactions and GO term annotations). However, two key challenges…

Machine Learning · Computer Science 2025-10-28 Runjie Zheng , Zhen Wang , Anjie Qiao , Jiancong Xie , Jiahua Rao , Yuedong Yang

Improving the ability to predict protein function can potentially facilitate research in the fields of drug discovery and precision medicine. Technically, the properties of proteins are directly or indirectly reflected in their sequence and…

Biomolecules · Quantitative Biology 2024-11-19 Runze Ma , Chengxin He , Huiru Zheng , Xinye Wang , Haiying Wang , Yidan Zhang , Lei Duan

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…