De Novo Direct Inverse QSPR/QSAR: Chemical Variational Autoencoder and Gaussian Mixture Regression Models
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DOI: 10.1021/acs.jcim.2c01298
Abstract: Herein, we propose a de novo direct inverse quantitative structure-property relationship/quantitative structure-activity relationship (QSPR/QSAR) analysis method, based on the chemical variational autoencoder (VAE) and Gaussian mixture regression (GMR) models, to generate molecules with the desired… read more here.
Keywords: direct inverse; chemical variational; model; novo direct ... See more keywords