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Background Essential proteins are crucial for cellular life and thus, identification of essential proteins is an important topic and a challenging problem for researchers. Recently lots of computational approaches have been proposed to handle this problem. However, traditional centrality methods cannot fully represent the topological features of biological networks. In addition, identifying essential proteins is an imbalanced learning problem; but few current shallow machine learning-based methods are designed to handle the imbalanced characteristics. Results We develop DeepEP based on a deep learning framework that uses the node2vec technique, multi-scale convolutional neural networks and a sampling technique to identify essential proteins. In DeepEP, the node2vec technique is applied to automatically learn topological and semantic features for each protein in protein-protein interaction (PPI) network. Gene expression profiles are treated as images and multi-scale convolutional neural networks are applied to extract their patterns. In addition, DeepEP uses a sampling method to alleviate the imbalanced characteristics. The sampling method samples the same number of the majority and minority samples in a training epoch, which is not biased to any class in training process. The experimental results show that DeepEP outperforms traditional centrality methods. Moreover, DeepEP is better than shallow machine learning-based methods. Detailed analyses show that the dense vectors which are generated by node2vec technique contribute a lot to the improved performance. It is clear that the node2vec technique effectively captures the topological and semantic properties of PPI network. The sampling method also improves the performance of identifying essential proteins. Conclusion We demonstrate that DeepEP improves the prediction performance by integrating multiple deep learning techniques and a sampling method. DeepEP is more effective than existing methods.

The explosion of digital healthcare data has led to a surge of data-driven medical research based on machine learning. In recent years, as a powerful technique for big data, deep learning has gained a central position in machine learning circles for its great advantages in feature representation and pattern recognition. This article presents a comprehensive overview of studies that employ deep learning methods to deal with clinical data. Firstly, based on the analysis of the characteristics of clinical data, various types of clinical data (e.g., medical images, clinical notes, lab results, vital signs, and demographic informatics) are discussed and details provided of some public clinical datasets. Secondly, a brief review of common deep learning models and their characteristics is conducted. Then, considering the wide range of clinical research and the diversity of data types, several deep learning applications for clinical data are illustrated: auxiliary diagnosis, prognosis, early warning, and other tasks. Although there are challenges involved in applying deep learning techniques to clinical data, it is still worthwhile to look forward to a promising future for deep learning applications in clinical big data in the direction of precision medicine.

Single-cell RNA sequencing (scRNA-seq) technologies have become essential tools for characterizing cellular landscapes within complex tissues. Large-scale single-cell transcriptomics holds great potential for identifying rare cell types critical to the pathogenesis of diseases and biological processes. Existing methods for identifying rare cell types often rely on one-time clustering using partial or global gene expression. However, these rare cell types may be overlooked during the clustering phase, posing challenges for their accurate identification. In this paper, we propose a Cluster decomposition-based Anomaly Detection method (scCAD), which iteratively decomposes clusters based on the most differential signals in each cluster to effectively separate rare cell types and achieve accurate identification. We benchmark scCAD on 25 real-world scRNA-seq datasets, demonstrating its superior performance compared to 10 state-of-the-art methods. In-depth case studies across diverse datasets, including mouse airway, brain, intestine, human pancreas, immunology data, and clear cell renal cell carcinoma, showcase scCAD’s efficiency in identifying rare cell types in complex biological scenarios. Furthermore, scCAD can correct the annotation of rare cell types and identify immune cell subtypes associated with disease, thereby offering valuable insights into disease progression. Identifying rare cells is essential for advancing our understanding of complex biological systems and disease mechanisms. Here, authors propose scCAD, a method that combines cluster decomposition and anomaly detection to effectively identify rare cell types across diverse biological scenarios.

Recent advancements in genome assembly have greatly improved the prospects for comprehensive annotation of Transposable Elements (TEs). However, existing methods for TE annotation using genome assemblies suffer from limited accuracy and robustness, requiring extensive manual editing. In addition, the currently available gold-standard TE databases are not comprehensive, even for extensively studied species, highlighting the critical need for an automated TE detection method to supplement existing repositories. In this study, we introduce HiTE, a fast and accurate dynamic boundary adjustment approach designed to detect full-length TEs. The experimental results demonstrate that HiTE outperforms RepeatModeler2, the state-of-the-art tool, across various species. Furthermore, HiTE has identified numerous novel transposons with well-defined structures containing protein-coding domains, some of which are directly inserted within crucial genes, leading to direct alterations in gene expression. A Nextflow version of HiTE is also available, with enhanced parallelism, reproducibility, and portability. Existing methods for detecting transposable elements (TEs) in genome assemblies have limited accuracy and robustness, and the results often require extensive manual editing. Here, the authors present a fast and accurate dynamic boundary adjustment approach that improves detection and annotation of full-length TEs across various species.

Predicting compound-protein interactions (CPIs) plays a crucial role in drug discovery. Traditional methods, based on the key-lock theory and rigid docking, often fail with novel compounds and proteins due to their inability to account for molecular flexibility and the high sparsity of CPI data. Here, we introduce ColdstartCPI, a framework inspired by induced-fit theory, which leverages unsupervised pre-training features and a Transformer module to learn both compound and protein characteristics. ColdstartCPI treats proteins and compounds as flexible molecules during inference, aligning with biological insights. It outperforms state-of-the-art sequence-based models, particularly for unseen compounds and proteins, and shows strong generalization capability compared to structure-based methods in virtual screening. ColdstartCPI also excels in sparse and low-similarity data conditions, demonstrating its potential in data-limited settings. Our results are validated through literature search, molecular docking, and binding free energy calculations. Overall, ColdstartCPI offers a perspective on sequence-based drug design, presenting a promising tool for drug discovery. Existing models for predicting compound-protein interactions (CPIs) struggle with novel molecules and sparse data. Here, authors introduce a framework that combines pre-trained feature extraction with transformer dynamic tuning to improve CPI prediction.

In recent years, the recommendation systems have become increasingly popular and have been used in a broad variety of applications. Here, we investigate the matrix completion techniques for the recommendation systems that are based on collaborative filtering. The collaborative filtering problem can be viewed as predicting the favorability of a user with respect to new items of commodities. When a rating matrix is constructed with users as rows, items as columns, and entries as ratings, the collaborative filtering problem can then be modeled as a matrix completion problem by filling out the unknown elements in the rating matrix. This article presents a comprehensive survey of the matrix completion methods used in recommendation systems. We focus on the mathematical models for matrix completion and the corresponding computational algorithms as well as their characteristics and potential issues. Several applications other than the traditional user-item association prediction are also discussed.

We develop a new methodology for extracting Compton form factors (CFFs) from deeply virtual exclusive reactions such as the unpolarized DVCS cross section using a specialized inverse problem solver, a variational autoencoder inverse mapper (VAIM). The VAIM-CFF framework not only allows us access to a fitted solution set possibly containing multiple solutions in the extraction of all 8 CFFs from a single cross section measurement, but also accesses the lost information contained in the forward mapping from CFFs to cross section. We investigate various assumptions and their effects on the predicted CFFs such as cross section organization, number of extracted CFFs, use of uncertainty quantification technique, and inclusion of prior physics information. We then use dimensionality reduction techniques such as principal component analysis to visualize the missing physics information tracked in the latent space of the VAIM framework. Through re-framing the extraction of CFFs as an inverse problem, we gain access to fundamental properties of the problem not comprehensible in standard fitting methodologies: exploring the limits of the information encoded in deeply virtual exclusive experiments.

Identification of potential drug-associated indications is critical for either approved or novel drugs in drug repositioning. Current computational methods based on drug similarity and disease similarity have been developed to predict drug-disease associations. When more reliable drug- or disease-related information becomes available and is integrated, the prediction precision can be continuously improved. However, it is a challenging problem to effectively incorporate multiple types of prior information, representing different characteristics of drugs and diseases, to identify promising drug-disease associations. In this study, we propose an overlap matrix completion (OMC) for bilayer networks (OMC2) and tri-layer networks (OMC3) to predict potential drug-associated indications, respectively. OMC is able to efficiently exploit the underlying low-rank structures of the drug-disease association matrices. In OMC2, first of all, we construct one bilayer network from drug-side aspect and one from disease-side aspect, and then obtain their corresponding block adjacency matrices. We then propose the OMC2 algorithm to fill out the values of the missing entries in these two adjacency matrices, and predict the scores of unknown drug-disease pairs. Moreover, we further extend OMC2 to OMC3 to handle tri-layer networks. Computational experiments on various datasets indicate that our OMC methods can effectively predict the potential drug-disease associations. Compared with the other state-of-the-art approaches, our methods yield higher prediction accuracy in 10-fold cross-validation and de novo experiments. In addition, case studies also confirm the effectiveness of our methods in identifying promising indications for existing drugs in practical applications.

Background One of the most essential problems in structural bioinformatics is protein fold recognition. In this paper, we design a novel deep learning architecture, so-called DeepFrag-k, which identifies fold discriminative features at fragment level to improve the accuracy of protein fold recognition. DeepFrag-k is composed of two stages: the first stage employs a multi-modal Deep Belief Network (DBN) to predict the potential structural fragments given a sequence, represented as a fragment vector, and then the second stage uses a deep convolutional neural network (CNN) to classify the fragment vector into the corresponding fold. Results Our results show that DeepFrag-k yields 92.98 % accuracy in predicting the top-100 most popular fragments, which can be used to generate discriminative fragment feature vectors to improve protein fold recognition. Conclusions There is a set of fragments that can serve as structural “keywords” distinguishing between major protein folds. The deep learning architecture in DeepFrag-k is able to accurately identify these fragments as structure features to improve protein fold recognition.

Adverse Drug Reactions (ADRs) have a direct impact on human health. As continuous pharmacovigilance and drug monitoring prove to be costly and time-consuming, computational methods have emerged as promising alternatives. However, most existing computational methods primarily focus on predicting whether or not the drug is associated with an adverse reaction and do not consider the core issue of drug benefit-risk assessment—whether the treatment outcome is serious when adverse drug reactions occur. To this end, we categorize serious clinical outcomes caused by adverse reactions to drugs into seven distinct classes and present a deep learning framework, so-called GCAP, for predicting the seriousness of clinical outcomes of adverse reactions to drugs. GCAP has two tasks: one is to predict whether adverse reactions to drugs cause serious clinical outcomes, and the other is to infer the corresponding classes of serious clinical outcomes. Experimental results demonstrate that our method is a powerful and robust framework with high extendibility. GCAP can serve as a useful tool to successfully address the challenge of predicting the seriousness of clinical outcomes stemming from adverse reactions to drugs. A deep-learning framework predicts whether adverse drug interactions (ADRs) lead to serious clinical outcomes and identifies the corresponding classes based on the drug structures, ADR semantic features, and known drug-ADR interactions.