Matrix Decomposition-Based Dimensionality Reduction on Graph Data

Author(s):  
Hiroto Saigo ◽  
Koji Tsuda

Graph is a mathematical framework that allows us to represent and manage many real-world data such as relational data, multimedia data and biomedical data. When each data point is represented as a graph and we are given a number of graphs, a task is to extract a few common patterns that capture the property of each population. A frequent graph mining algorithm such as AGM, gSpan and Gaston can enumerate all the frequent patterns in graph data, however, the number of patterns grows exponentially, therefore it is essential to output only discriminative patterns. There are many existing researches on this topic, but this chapter focus on the use of matrix decomposition techniques, and explains the two general cases where either i) no target label is available, or ii) target label is available for each data point. The reuslting method is a branch and bound pattern mining algorithm with efficient pruning condition, and we evaluate its effectiveness on cheminformatics data.

Author(s):  
Kexin Huang ◽  
Cao Xiao ◽  
Lucas M Glass ◽  
Jimeng Sun

Abstract Motivation Drug–target interaction (DTI) prediction is a foundational task for in-silico drug discovery, which is costly and time-consuming due to the need of experimental search over large drug compound space. Recent years have witnessed promising progress for deep learning in DTI predictions. However, the following challenges are still open: (i) existing molecular representation learning approaches ignore the sub-structural nature of DTI, thus produce results that are less accurate and difficult to explain and (ii) existing methods focus on limited labeled data while ignoring the value of massive unlabeled molecular data. Results We propose a Molecular Interaction Transformer (MolTrans) to address these limitations via: (i) knowledge inspired sub-structural pattern mining algorithm and interaction modeling module for more accurate and interpretable DTI prediction and (ii) an augmented transformer encoder to better extract and capture the semantic relations among sub-structures extracted from massive unlabeled biomedical data. We evaluate MolTrans on real-world data and show it improved DTI prediction performance compared to state-of-the-art baselines. Availability and implementation The model scripts are available at https://github.com/kexinhuang12345/moltrans. Supplementary information Supplementary data are available at Bioinformatics online.


Author(s):  
Tao Li ◽  
Shuaichi Zhang ◽  
Hui Chen ◽  
Yongjun Ren ◽  
Xiang Li ◽  
...  

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