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Molecular interactions have widely been modelled as networks. The local wiring patterns around molecules in molecular networks are linked with their biological functions. However, networks model only pairwise interactions between molecules…

Molecular Networks · Quantitative Biology 2018-09-21 Thomas Gaudelet , Noel Malod-Dognin , Natasa Przulj

Infections depend on interactions between pathogen and host proteins, but comprehensively mapping these interactions is challenging and labor intensive. Many biological networks have hierarchical, scale-free structure, so we developed a…

Molecular Networks · Quantitative Biology 2025-11-19 Xiaoqiong Xia , Cesar de la Fuente-Nunez

The study of multi-type Protein-Protein Interaction (PPI) is fundamental for understanding biological processes from a systematic perspective and revealing disease mechanisms. Existing methods suffer from significant performance degradation…

Machine Learning · Computer Science 2021-06-02 Guofeng Lv , Zhiqiang Hu , Yanguang Bi , Shaoting Zhang

Deep learning approaches achieved significant progress in predicting protein structures. These methods are often applied to protein-protein interactions (PPIs) yet require Multiple Sequence Alignment (MSA) which is unavailable for various…

Machine Learning · Computer Science 2024-06-27 Matan Halfon , Tomer Cohen , Raanan Fattal , Dina Schneidman-Duhovny

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

Understanding how molecular alterations propagate across biological systems to drive disease remains a central challenge. Although high-throughput profiling enables comprehensive characterization of tumor states, most models neglect…

Quantitative Methods · Quantitative Biology 2026-05-11 Kyle Higgins , Guadalupe Gonzalez , Dennis Veselkov , Ivan Laponogov , Kirill Veselkov

Protein-protein interactions (PPIs) play key roles in a broad range of biological processes. Numerous strategies have been proposed for predicting PPIs, and among them, graph-based methods have demonstrated promising outcomes owing to the…

Machine Learning · Computer Science 2024-04-19 Mingda Xu , Peisheng Qian , Ziyuan Zhao , Zeng Zeng , Jianguo Chen , Weide Liu , Xulei Yang

Protein-protein interactions (PPIs) are associated with various diseases, including cancer, infections, and neurodegenerative disorders. Obtaining three-dimensional structural information on these PPIs serves as a foundation to interfere…

Biomolecules · Quantitative Biology 2024-07-24 Xiaotong Xu , Alexandre M. J. J. Bonvin

Recent advances in AI for science have highlighted the power of contrastive learning in bridging heterogeneous biological data modalities. Building on this paradigm, we propose HIPPO (HIerarchical Protein-Protein interaction prediction…

Machine Learning · Computer Science 2025-08-05 Shiyi Liu , Buwen Liang , Yuetong Fang , Zixuan Jiang , Renjing Xu

Protein-protein interaction (PPI) represents a central challenge within the biology field, and accurately predicting the consequences of mutations in this context is crucial for drug design and protein engineering. Deep learning (DL) has…

Machine Learning · Computer Science 2026-01-13 Fang Wu , Stan Z. Li

Protein-protein interactions (PPIs) are crucial in regulating numerous cellular functions, including signal transduction, transportation, and immune defense. As the accuracy of multi-chain protein complex structure prediction improves, the…

Biomolecules · Quantitative Biology 2024-02-07 Chenqing Hua , Connor Coley , Guy Wolf , Doina Precup , Shuangjia Zheng

Motivation: Protein-protein interactions (PPIs) are usually modelled as networks. These networks have extensively been studied using graphlets, small induced subgraphs capturing the local wiring patterns around nodes in networks. They…

Molecular Networks · Quantitative Biology 2018-04-13 Noel Malod-Dognin , Natasa Przulj

Predicting interactions between proteins is one of the most important yet challenging problems in structural bioinformatics. Intrinsically, potential function sites in protein surfaces are determined by both geometric and chemical features.…

Biomolecules · Quantitative Biology 2024-01-19 Yiqun Lin , Liang Pan , Yi Li , Ziwei Liu , Xiaomeng Li

Since proteins carry out biological processes by interacting with other proteins, analyzing the structure of protein-protein interaction (PPI) networks could explain complex biological mechanisms, evolution, and disease. Similarly, studying…

Molecular Networks · Quantitative Biology 2010-04-22 Vesna Memisevic , Tijana Milenkovic , Natasa Przulj

Graph neural networks (GNNs) have shown promise in integrating protein-protein interaction (PPI) networks for identifying cancer genes in recent studies. However, due to the insufficient modeling of the biological information in PPI…

Computational Engineering, Finance, and Science · Computer Science 2025-06-24 Yilong Zang , Lingfei Ren , Yue Li , Zhikang Wang , David Antony Selby , Zheng Wang , Sebastian Josef Vollmer , Hongzhi Yin , Jiangning Song , Junhang Wu

Deep learning-based computational methods have achieved promising results in predicting protein-protein interactions (PPIs). However, existing benchmarks predominantly focus on isolated pairwise evaluations, overlooking a model's capability…

Machine Learning · Computer Science 2025-10-23 Xinzhe Zheng , Hao Du , Fanding Xu , Jinzhe Li , Zhiyuan Liu , Wenkang Wang , Tao Chen , Wanli Ouyang , Stan Z. Li , Yan Lu , Nanqing Dong , Yang Zhang

We introduce Bi-GNN for modeling biological link prediction tasks such as drug-drug interaction (DDI) and protein-protein interaction (PPI). Taking drug-drug interaction as an example, existing methods using machine learning either only…

Computational Engineering, Finance, and Science · Computer Science 2020-06-26 Yunsheng Bai , Ken Gu , Yizhou Sun , Wei Wang

Temporal link prediction, aiming to predict future edges between paired nodes in a dynamic graph, is of vital importance in diverse applications. However, existing methods are mainly built upon uniform Euclidean space, which has been found…

Machine Learning · Computer Science 2023-05-04 Qijie Bai , Changli Nie , Haiwei Zhang , Dongming Zhao , Xiaojie Yuan

Identifying protein-protein interactions (PPI) is crucial for gaining in-depth insights into numerous biological processes within cells and holds significant guiding value in areas such as drug development and disease treatment. Currently,…

Quantitative Methods · Quantitative Biology 2025-01-30 Jiang Li , Yuan-Ting Li

Motivation: Exploring drug-protein interactions (DPIs) work as a pivotal step in drug discovery. The fast expansion of available biological data enables computational methods effectively assist in experimental methods. Among them, deep…

Machine Learning · Computer Science 2021-02-01 Yifan Wu , Min Gao , Min Zeng , Feiyang Chen , Min Li , Jie Zhang
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