Dataset Information

Embedding of Molecular Structure Using Molecular Hypergraph Variational Autoencoder with Metric Learning.

ABSTRACT: Deep learning approaches are widely used to search molecular structures for a candidate drug/material. The basic approach in drug/material candidate structure discovery is to embed a relationship that holds between a molecular structure and the physical property into a low-dimensional vector space (chemical space) and search for a candidate molecular structure in that space based on a desired physical property value. Deep learning simplifies the structure search by efficiently modeling the structure of the chemical space with greater detail and lower dimensions than the original input space. In our research, we propose an effective method for molecular embedding learning that combines variational autoencoders (VAEs) and metric learning using any physical property. Our method enables molecular structures and physical properties to be embedded locally and continuously into VAEs' latent space while maintaining the consistency of the relationship between the structural features and the physical properties of molecules to yield better predictions.

SUBMITTER: Koge D

PROVIDER: S-EPMC7900996 | biostudies-literature | 2021 Feb

REPOSITORIES: biostudies-literature

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Publications

Embedding of Molecular Structure Using Molecular Hypergraph Variational Autoencoder with Metric Learning.

Koge Daiki D Ono Naoaki N Huang Ming M Altaf-Ul-Amin Md M Kanaya Shigehiko S

Molecular informatics 20201123 2

Deep learning approaches are widely used to search molecular structures for a candidate drug/material. The basic approach in drug/material candidate structure discovery is to embed a relationship that holds between a molecular structure and the physical property into a low-dimensional vector space (chemical space) and search for a candidate molecular structure in that space based on a desired physical property value. Deep learning simplifies the structure search by efficiently modeling the struc ...[more]

PMID: 33164295

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Project description:BackgroundMultiple studies have shown the utility of transcriptome-wide RNA-seq profiles as features for machine learning-based prediction of response to chemotherapy in cancer. While tumor transcriptome profiles are publicly available for thousands of tumors for many cancer types, a relatively modest number of tumor profiles are clinically annotated for response to chemotherapy. The paucity of labeled examples and the high dimension of the feature data limit performance for predicting therapeutic response using fully-supervised classification methods. Recently, multiple studies have established the utility of a deep neural network approach, the variational autoencoder (VAE), for generating meaningful latent features from original data. Here, we report the first study of a semi-supervised approach using VAE-encoded tumor transcriptome features and regularized gradient boosted decision trees (XGBoost) to predict chemotherapy drug response for five cancer types: colon, pancreatic, bladder, breast, and sarcoma.ResultsWe found: (1) VAE-encoding of the tumor transcriptome preserves the cancer type identity of the tumor, suggesting preservation of biologically relevant information; and (2) as a feature-set for supervised classification to predict response-to-chemotherapy, the unsupervised VAE encoding of the tumor's gene expression profile leads to better area under the receiver operating characteristic curve and area under the precision-recall curve classification performance than the original gene expression profile or the PCA principal components or the ICA components of the gene expression profile, in four out of five cancer types that we tested.ConclusionsGiven high-dimensional "omics" data, the VAE is a powerful tool for obtaining a nonlinear low-dimensional embedding; it yields features that retain biological patterns that distinguish between different types of cancer and that enable more accurate tumor transcriptome-based prediction of response to chemotherapy than would be possible using the original data or their principal components.

Dataset Information

Embedding of Molecular Structure Using Molecular Hypergraph Variational Autoencoder with Metric Learning.

Publications

Embedding of Molecular Structure Using Molecular Hypergraph Variational Autoencoder with Metric Learning.

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