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  1. null (Ed.)
    Abstract Molecular interaction networks are powerful resources for molecular discovery. They are increasingly used with machine learning methods to predict biologically meaningful interactions. While deep learning on graphs has dramatically advanced the prediction prowess, current graph neural network (GNN) methods are mainly optimized for prediction on the basis of direct similarity between interacting nodes. In biological networks, however, similarity between nodes that do not directly interact has proved incredibly useful in the last decade across a variety of interaction networks. Here, we present SkipGNN, a graph neural network approach for the prediction of molecular interactions. SkipGNN predicts molecular interactions by not only aggregating information from direct interactions but also from second-order interactions, which we call skip similarity. In contrast to existing GNNs, SkipGNN receives neural messages from two-hop neighbors as well as immediate neighbors in the interaction network and non-linearly transforms the messages to obtain useful information for prediction. To inject skip similarity into a GNN, we construct a modified version of the original network, called the skip graph. We then develop an iterative fusion scheme that optimizes a GNN using both the skip graph and the original graph. Experiments on four interaction networks, including drug–drug, drug–target, protein–protein, and gene–disease interactions, show that SkipGNN achieves superior and robust performance. Furthermore, we show that unlike popular GNNs, SkipGNN learns biologically meaningful embeddings and performs especially well on noisy, incomplete interaction networks. 
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  2. Wren, Jonathan (Ed.)
    Abstract Summary Accurate prediction of drug–target interactions (DTI) is crucial for drug discovery. Recently, deep learning (DL) models for show promising performance for DTI prediction. However, these models can be difficult to use for both computer scientists entering the biomedical field and bioinformaticians with limited DL experience. We present DeepPurpose, a comprehensive and easy-to-use DL library for DTI prediction. DeepPurpose supports training of customized DTI prediction models by implementing 15 compound and protein encoders and over 50 neural architectures, along with providing many other useful features. We demonstrate state-of-the-art performance of DeepPurpose on several benchmark datasets. Availability and implementation https://github.com/kexinhuang12345/DeepPurpose. Supplementary information Supplementary data are available at Bioinformatics online. 
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  3. Abstract Objective

    We aim to develop a hybrid model for earlier and more accurate predictions for the number of infected cases in pandemics by (1) using patients’ claims data from different counties and states that capture local disease status and medical resource utilization; (2) utilizing demographic similarity and geographical proximity between locations; and (3) integrating pandemic transmission dynamics into a deep learning model.

    Materials and Methods

    We proposed a spatio-temporal attention network (STAN) for pandemic prediction. It uses a graph attention network to capture spatio-temporal trends of disease dynamics and to predict the number of cases for a fixed number of days into the future. We also designed a dynamics-based loss term for enhancing long-term predictions. STAN was tested using both real-world patient claims data and COVID-19 statistics over time across US counties.

    Results

    STAN outperforms traditional epidemiological models such as susceptible-infectious-recovered (SIR), susceptible-exposed-infectious-recovered (SEIR), and deep learning models on both long-term and short-term predictions, achieving up to 87% reduction in mean squared error compared to the best baseline prediction model.

    Conclusions

    By combining information from real-world claims data and disease case counts data, STAN can better predict disease status and medical resource utilization.

     
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