MOTIVATION: Prediction of Compound-Protein Interactions (CPI) in bacteria is crucial to advance various pharmaceutical and chemical engineering fields, including biocatalysis, drug discovery, and industrial processing. However, current CPI models cannot be applied for bacterial CPI prediction due to the lack of curated negative interaction samples. RESULTS: We propose a novel Positive-Unlabeled (PU) learning framework, named BIN-PU, to address this limitation. BIN-PU generates pseudo positive and negative labels from known positive interaction data, enabling effective training of deep learning models for CPI prediction. We also propose a weighted positive loss function that weights to truly positive samples. We have validated BIN-PU coupled with multiple CPI backbone models, comparing the performance with the existing PU models using bacterial cytochrome P450 (CYP) data. Extensive experiments demonstrate the superiority of BIN-PU over the benchmark models in predicting CPIs with only truly positive samples. Furthermore, we have validated BIN-PU on additional bacterial proteins obtained from literature review, human CYP datasets, and uncurated data for its reproducibility. We have also validated the CPI prediction for the uncurated CYP data with biological and biophysical experiments. BIN-PU represents a significant advancement in CPI prediction for bacterial proteins, opening new possibilities for improving predictive models in related biological interaction tasks. AVAILABILITY AND IMPLEMENTATION: The source code and data are available at https://github.com/datax-lab/CYP.

The rapid growth of uncharacterized enzymes and their functional diversity urge accurate and trustworthy computational functional annotation tools. However, current state-of-the-art models lack trustworthiness on the prediction of the multilabel classification problem with thousands of classes. Here, we demonstrate that a novel evidential deep learning model (named ECPICK) makes trustworthy predictions of enzyme commission (EC) numbers with data-driven domain-relevant evidence, which results in significantly enhanced predictive power and the capability to discover potential new motif sites. ECPICK learns complex sequential patterns of amino acids and their hierarchical structures from 20 million enzyme data. ECPICK identifies significant amino acids that contribute to the prediction without multiple sequence alignment. Our intensive assessment showed not only outstanding enhancement of predictive performance on the largest databases of Uniprot, Protein Data Bank (PDB) and Kyoto Encyclopedia of Genes and Genomes (KEGG), but also a capability to discover new motif sites in microorganisms. ECPICK is a reliable EC number prediction tool to identify protein functions of an increasing number of uncharacterized enzymes.

Automatic histopathological Whole Slide Image (WSI) analysis for cancer classification has been highlighted along with the advancements in microscopic imaging techniques, since manual examination and diagnosis with WSIs are time- and cost-consuming. Recently, deep convolutional neural networks have succeeded in histopathological image analysis. However, despite the success of the development, there are still opportunities for further enhancements. In this paper, we propose a novel cancer texture-based deep neural network (CAT-Net) that learns scalable morphological features from histopathological WSIs. The innovation of CAT-Net is twofold: (1) capturing invariant spatial patterns by dilated convolutional layers and (2) improving predictive performance while reducing model complexity. Moreover, CAT-Net can provide discriminative morphological (texture) patterns formed on cancerous regions of histopathological images comparing to normal regions. We elucidated how our proposed method, CAT-Net, captures morphological patterns of interest in hierarchical levels in the model. The proposed method out-performed the current state-of-the-art benchmark methods on accuracy, precision, recall, and F1 score.

Document Layout Analysis (DLA) is a segmentation process that decomposes a scanned document image into its blocks of interest and classifies them. DLA is essential in a large number of applications, such as Information Retrieval, Machine Translation, Optical Character Recognition (OCR) systems, and structured data extraction from documents. However, identification of document blocks in DLA is challenging due to variations of block locations, inter-and intra-class variability, and background noises. In this paper, we propose a novel texture-based convolutional neural network for document layout analysis, called DoT-Net. DoT-Net is a multiclass classifier that can effectively identify document component blocks such as text, image, table, mathematical expression, and line-diagram, whereas most related methods have focused on the text vs. non-text block classification problem. DoT-Net can capture textural variations among the multiclass regions of documents. Our proposed method DoT-Net achieved promising results outperforming state-of-the-art document layout classifiers on accuracy, F1 score, and AUC. The open-source code of DoT-Net is available at https://github.com/datax-lab/DoTNet.