Machine Learning Algorithms and Their Applications in Bioinformatics

A special issue of Mathematics (ISSN 2227-7390). This special issue belongs to the section "E3: Mathematical Biology".

Deadline for manuscript submissions: 30 November 2026 | Viewed by 1043

Special Issue Editor


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Guest Editor
Department of Psychology, University of Freiburg, Freiburg im Breisgau, Germany
Interests: artificial intelligence; cognitive neuroscience; bioinformatics

Special Issue Information

Dear Colleagues,

We are pleased to invite you to contribute to this Special Issue, titled: Machine Learning Algorithms and Their Applications in Bioinformatics. In recent years, machine learning has become a transformative force in the field of bioinformatics, driving advances in genomics, proteomics, systems biology, drug discovery, and personalized medicine. With the exponential growth of biological data, the demand for intelligent algorithms capable of extracting meaningful patterns and insights is more pressing than ever. This interdisciplinary research area lies at the intersection of computational science, biology, and medicine, and continues to produce novel solutions to complex biomedical challenges.

This Special Issue aims to explore the recent developments, methodologies, and applications of machine learning algorithms in bioinformatics. We seek to gather high-quality research contributions that demonstrate innovative uses of supervised, unsupervised, semi-supervised, and deep learning techniques in analyzing and interpreting biological data. The topics addressed in this Special Issue are well-aligned with the scope of Mathematics, as they contribute to advancements in computational tools and theoretical frameworks for biology and medicine.

Both original research articles and reviews are welcome in this Special Issue. The areas of research may include (but are not limited to) the following:

  • Machine learning for genomic and transcriptomic data analysis;
  • Deep learning approaches for predicting protein structure and function;
  • The discovery of AI-based biomarkers and diagnostic tools;
  • Predictive modeling for drug–target interactions and drug repurposing;
  • Machine learning for systems biology and metabolic network analysis;
  • Feature selection and dimensionality reduction in high-dimensional omics data;
  • The interpretability and explainability of machine learning models for biomedical applications;
  • Automated Machine Learning (AutoML) frameworks for bioinformatics workflows;
  • ML techniques for small- or limited-sample biological datasets;
  • Multi-omics data integration using advanced machine learning techniques;
  • Personalized and precision medicine supported by ML-driven models;
  • The benchmarking, validation, and reproducibility of ML approaches in bioinformatics.

We look forward to receiving your contributions.

Dr. Alireza Khanteymoori
Guest Editor

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Keywords

  • machine learning in bioinformatics
  • deep learning in biomedical research
  • genomic data analysis
  • protein structure prediction
  • biomarker discovery
  • drug-target interaction prediction
  • systems biology modeling
  • omics data integration
  • feature selection in high-dimensional data
  • explainable artificial intelligence (XAI)
  • automated machine learning (AutoML)
  • small sample learning in biology
  • semi-supervised learning in bioinformatics
  • unsupervised learning for biological insights
  • multi-omics analysis

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Published Papers (1 paper)

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14 pages, 4385 KB  
Article
MCARSMA: A Multi-Level Cross-Modal Attention Fusion Framework for Accurate RNA–Small Molecule Affinity Prediction
by Ye Li, Yongfeng Zhang, Lei Zhu, Menghua Wang, Rong Wang and Xiao Wang
Mathematics 2026, 14(1), 57; https://doi.org/10.3390/math14010057 - 24 Dec 2025
Viewed by 550
Abstract
RNA has emerged as a critical drug target, and accurate prediction of its binding affinity with small molecules is essential for the design and screening of RNA-targeted therapeutics. Although current deep learning methods have achieved progress in predicting RNA–small molecule interactions, existing models [...] Read more.
RNA has emerged as a critical drug target, and accurate prediction of its binding affinity with small molecules is essential for the design and screening of RNA-targeted therapeutics. Although current deep learning methods have achieved progress in predicting RNA–small molecule interactions, existing models commonly suffer from reliance on single-modality features and insufficient representation of cross-level interactions. This paper proposes a multi-level cross-modal attention fusion framework, named MCARSMA, which integrates sequence, structural, and semantic information from both RNA and small molecules. The model employs a dual-path interaction mechanism to capture multi-scale relationships spanning from atom–nucleotide fine-grained interactions to global conformational features. The model architecture comprises (1) the feature extraction of RNA secondary structure and sequence using GAT and CNN; (2) small molecule representation that combines GCN and Transformer for joint graph and sequence embedding; (3) a dual-path fusion module for atom–nucleotide fine-grained interactions and structure-guided multi-level interactions; and (4) an adaptive feature weighting mechanism implemented via a gated network. The results demonstrate that on the R-SIM dataset, MCARSMA achieves RMSE = 0.883, PCC = 0.772, and SCC = 0.773, validating the effectiveness of the proposed multi-level cross-modal attention fusion framework. This study provides a highly interpretable deep learning solution with high predictive accuracy. Full article
(This article belongs to the Special Issue Machine Learning Algorithms and Their Applications in Bioinformatics)
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