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Graph neural networks (GNNs) are increasingly used to model biological systems, yet the reliability of post-hoc explanation methods for recovering meaningful molecular mechanisms remains unclear. Here, we systematically evaluate four widely…

Molecular Networks · Quantitative Biology 2026-05-22 Kyle Higgins , Ivan Laponogov , Dennis Veselkov , Kirill Veselkov

The diagnosis of cyber-physical systems aims to detect faulty behaviour, its root cause and a mitigation or even prevention policy. Therefore, diagnosis relies on a representation of the system's functional and faulty behaviour combined…

Machine Learning · Computer Science 2021-10-13 Nicolas Olivain , Philipp Tiefenbacher , Jens Kohl

The prediction of cancer prognosis and metastatic potential immediately after the initial diagnoses is a major challenge in current clinical research. The relevance of such a signature is clear, as it will free many patients from the agony…

Applications · Statistics 2017-10-17 Royi Jacobovic

Identifying genes associated with complex human diseases is one of the main challenges of human genetics and computational medicine. To answer this question, millions of genetic variants get screened to identify a few of importance. To…

Genomics · Quantitative Biology 2015-09-01 Aziz M. Mezlini , Fabio Fuligni , Adam Shlien , Anna Goldenberg

Motivation: Modules in gene coexpression networks (GCN) can be regarded as gene groups with individual relationships. No studies have optimized module detection methods to extract diverse gene groups from GCN, especially for data from…

Molecular Networks · Quantitative Biology 2021-12-07 Iori Azuma , Tadahaya Mizuno , Hiroyuki Kusuhara

Signed graphs are widely used to analyze complex systems such as social, political, and biological networks. The notion of balance, a key concept of signed graphs, reflects the stability of relationships. While it has been extensively…

Data Structures and Algorithms · Computer Science 2026-05-19 Zeyu Wang , Kudria Sergei , Jingbang Chen , Jiawei Chen , Xinyu Wang , Xiaodong Luo , Can Wang

The development of molecular signatures for the prediction of time-to-event outcomes is a methodologically challenging task in bioinformatics and biostatistics. Although there are numerous approaches for the derivation of marker…

Applications · Statistics 2014-01-09 Andreas Mayr , Matthias Schmid

One main obstacle for the wide use of deep learning in medical and engineering sciences is its interpretability. While neural network models are strong tools for making predictions, they often provide little information about which features…

Machine Learning · Statistics 2021-12-06 Vu Dinh , Lam Si Tung Ho

Objective: Modelling the associations from high-throughput experimental molecular data has provided unprecedented insights into biological pathways and signalling mechanisms. Graphical models and networks have especially proven to be useful…

Machine Learning · Statistics 2013-04-24 Marco Scutari , Radhakrishnan Nagarajan

Learning-based signal processing systems increasingly support high-stakes medical decisions using heterogeneous biomedical signals, including medical images, physiological time series, and clinical records. Despite strong predictive…

Signal Processing · Electrical Eng. & Systems 2026-03-02 Surajit Das , Maxine Tan

In cancer therapeutics, protein-metal binding mechanisms critically govern the pharmacokinetics and targeting efficacy of drugs, thereby fundamentally shaping the rational design of anticancer metallodrugs. While conventional laboratory…

Graph Neural Networks (GNNs) have achieved remarkable performance in a wide range of graph-related learning tasks. However, explaining their predictions remains a challenging problem, especially due to the mismatch between the graphs used…

Machine Learning · Computer Science 2025-08-05 Zhuomin Chen , Jingchao Ni , Hojat Allah Salehi , Xu Zheng , Dongsheng Luo

To address the issues of stability and fidelity in interpretable learning, a novel interpretable methodology, ensemble interpretation, is presented in this paper which integrates multi-perspective explanation of various interpretation…

Machine Learning · Computer Science 2023-12-12 Chao Min , Guoyong Liao , Guoquan Wen , Yingjun Li , Xing Guo

We consider the problem of estimating multiple related but distinct graphical models on the basis of a high-dimensional data set with observations that belong to distinct classes. A motivating example occurs in the analysis of gene…

Methodology · Statistics 2012-07-12 Patrick Danaher , Pei Wang , Daniela M. Witten

Stability selection (Meinshausen and Buhlmann, 2010) makes any feature selection method more stable by returning only those features that are consistently selected across many subsamples. We prove (in what is, to our knowledge, the first…

Methodology · Statistics 2022-01-04 Gregory Faletto , Jacob Bien

Background: Significance analysis plays a major role in identifying and ranking genes, transcription factor binding sites, DNA methylation regions, and other high-throughput features for association with disease. We propose a new approach,…

Methodology · Statistics 2017-01-10 Andrew E. Jaffe , John D. Storey , Hongkai Ji , Jeffrey T. Leek

Machine Learning methods have of late made significant efforts to solving multidisciplinary problems in the field of cancer classification using microarray gene expression data. Feature subset selection methods can play an important role in…

Computational Engineering, Finance, and Science · Computer Science 2013-03-04 G. Prat , Ll. Belanche

Structural balance theory assumes triads in networks to gravitate towards stable configurations. The theory has been verified for undirected graphs. Since real-world networks are often directed, we introduce a novel method for considering…

Social and Information Networks · Computer Science 2020-06-05 Ly Dinh , Rezvaneh Rezapour , Lan Jiang , Jana Diesner

Data irregularity in cancer genomics studies has been widely observed in the form of outliers and heavy-tailed distributions in the complex traits. In the past decade, robust variable selection methods have emerged as powerful alternatives…

Methodology · Statistics 2024-05-14 Yuwen Liu , Jie Ren , Shuangge Ma , Cen Wu

Explainable artificial intelligence (XAI) approaches have been increasingly applied in drug discovery to learn molecular representations and identify substructures driving property predictions. However, building end-to-end explainable…

Machine Learning · Computer Science 2026-05-29 Zanyu Shi , Yang Wang , Pathum Weerawarna , Jie Zhang , Timothy Richardson , Yijie Wang , Kun Huang