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Protein language models have excelled in a variety of tasks, ranging from structure prediction to protein engineering. However, proteins are highly diverse in functions and structures, and current state-of-the-art models including the…

Biomolecules · Quantitative Biology 2023-02-27 Chang Ma , Haiteng Zhao , Lin Zheng , Jiayi Xin , Qintong Li , Lijun Wu , Zhihong Deng , Yang Lu , Qi Liu , Lingpeng Kong

Protein representation learning methods have shown great potential to yield useful representation for many downstream tasks, especially on protein classification. Moreover, a few recent studies have shown great promise in addressing…

Machine Learning · Computer Science 2023-04-11 Can Chen , Jingbo Zhou , Fan Wang , Xue Liu , Dejing Dou

Protein-protein interaction (PPI) networks provide valuable insights into the function of biological systems, and aligning multiple PPI networks can reveal important functional relationships between different species. However, assessing the…

Molecular Networks · Quantitative Biology 2024-08-02 Reza Mousapour , Kimia Yazdani , Wayne B. Hayes

Understanding the 3D structures of protein multimers is crucial, as they play a vital role in regulating various cellular processes. It has been empirically confirmed that the multimer structure prediction~(MSP) can be well handled in a…

Computational Engineering, Finance, and Science · Computer Science 2024-03-01 Ziqi Gao , Xiangguo Sun , Zijing Liu , Yu Li , Hong Cheng , Jia Li

Protein aggregation occurs when misfolded or unfolded proteins physically bind together, and can promote the development of various amyloid diseases. This study aimed to construct surrogate models for predicting protein aggregation via…

Quantitative Methods · Quantitative Biology 2023-04-10 Seungpyo Kang , Minseon Kim , Jiwon Sun , Myeonghun Lee , Kyoungmin Min

While DeepMind has tentatively solved protein folding, its inverse problem -- protein design which predicts protein sequences from their 3D structures -- still faces significant challenges. Particularly, the lack of large-scale standardized…

Quantitative Methods · Quantitative Biology 2022-02-15 Zhangyang Gao , Cheng Tan , Stan Z. Li

Shortage of fully annotated datasets has been a limiting factor in developing deep learning based image segmentation algorithms and the problem becomes more pronounced in multi-organ segmentation. In this paper, we propose a unified…

Computer Vision and Pattern Recognition · Computer Science 2020-06-09 Xi Fang , Pingkun Yan

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

The advent of deep learning has introduced efficient approaches for de novo protein sequence design, significantly improving success rates and reducing development costs compared to computational or experimental methods. However, existing…

Artificial Intelligence · Computer Science 2024-07-11 Yutong Hu , Yang Tan , Andi Han , Lirong Zheng , Liang Hong , Bingxin Zhou

Diffusion generative models have emerged as a powerful framework for addressing problems in structural biology and structure-based drug design. These models operate directly on 3D molecular structures. Due to the unfavorable scaling of…

Biomolecules · Quantitative Biology 2024-05-10 Ian Dunn , David Ryan Koes

The 2024 Nobel Prize in Chemistry was awarded in part for protein structure prediction using AlphaFold2, an artificial intelligence/machine learning (AI/ML) model trained on vast amounts of sequence and 3D structure data. AlphaFold2 and…

Biomolecules · Quantitative Biology 2025-04-22 Alexander M. Ille , Emily Anas , Michael B. Mathews , Stephen K. Burley

Accurate prediction of protein-protein binding affinity is vital for understanding molecular interactions and designing therapeutics. We adapt Boltz-2, a state-of-the-art structure-based protein-ligand affinity predictor, for…

Machine Learning · Computer Science 2025-12-09 James King , Lewis Cornwall , Andrei Cristian Nica , James Day , Aaron Sim , Neil Dalchau , Lilly Wollman , Joshua Meyers

Protein-protein interaction networks provide a graph-level view of cellular organization, yet their functional modules are overlapping, noisy, and difficult to interpret from cluster assignments alone. Existing community-detection methods…

Social and Information Networks · Computer Science 2026-05-21 Sima Soltani , Mehrdad Jalali , Yahya Forghani

Protein language models are a powerful tool for learning protein representations through pre-training on vast protein sequence datasets. However, traditional protein language models lack explicit structural supervision, despite its…

Biomolecules · Quantitative Biology 2024-02-09 Zuobai Zhang , Jiarui Lu , Vijil Chenthamarakshan , Aurélie Lozano , Payel Das , Jian Tang

Construction of a scaffold structure that supports a desired motif, conferring protein function, shows promise for the design of vaccines and enzymes. But a general solution to this motif-scaffolding problem remains open. Current…

Biomolecules · Quantitative Biology 2023-03-21 Brian L. Trippe , Jason Yim , Doug Tischer , David Baker , Tamara Broderick , Regina Barzilay , Tommi Jaakkola

Recent advances in Artificial Intelligence have enabled multi-modal systems to model and translate diverse information spaces. Extending beyond text and vision, we introduce OneProt, a multi-modal AI for proteins that integrates structural,…

BACKGROUND: One of the most evident achievements of bioinformatics is the development of methods that transfer biological knowledge from characterised proteins to uncharacterised sequences. This mode of protein function assignment is mostly…

Quantitative Methods · Quantitative Biology 2007-09-28 Emmanuel D. Levy , Christos A. Ouzounis , Walter R. Gilks , Benjamin Audit

Designing functional protein sequences that satisfy multiple desired properties is a core research focus of protein engineering. Prior methods struggle with inability or inefficiency when dealing with numerous, often conflicting,…

Biomolecules · Quantitative Biology 2026-05-08 Zitai Kong , Yifan Dong , Yixuan Wu , Zhaokang Liang , Jian Wu , Hongxia Xu

The idea of this project is to study the protein structure and sequence relationship using the hidden markov model and artificial neural network. In this context we have assumed two hidden markov models. In first model we have taken protein…

Machine Learning · Computer Science 2012-06-18 Saurabh Sarkar , Prateek Malhotra , Virender Guman

Protein-protein interactions (PPIs) are crucial in various biological processes and their study has significant implications for drug development and disease diagnosis. Existing deep learning methods suffer from significant performance…

Molecular Networks · Quantitative Biology 2023-05-16 Ziyuan Zhao , Peisheng Qian , Xulei Yang , Zeng Zeng , Cuntai Guan , Wai Leong Tam , Xiaoli Li
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