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Inhibitor_Mol_VAE: a variational autoencoder approach for generating corrosion inhibitor molecules

Chemistry

Inhibitor_Mol_VAE: a variational autoencoder approach for generating corrosion inhibitor molecules

H. Gong, Z. Fu, et al.

This study presents Inhibitor_Mol_VAE, a cutting-edge variational autoencoder model designed to generate corrosion inhibitor molecules with specific inhibition efficiencies. The research successfully identifies new molecules that demonstrate high inhibition efficiency at low concentrations, showcasing the model's ability to reconstruct and innovate based on critical physicochemical properties. The groundbreaking work was conducted by Haiyan Gong, Zhongheng Fu, Lingwei Ma, and Dawei Zhang.

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Playback language: English
Abstract
This study introduces Inhibitor_Mol_VAE, a variational autoencoder (VAE) model for generating corrosion inhibitor molecules with targeted inhibition efficiency. The model reconstructs molecules and generates new inhibitors based on physicochemical properties (MolWt, LogP, Vdw_volume, Electronegativity). New molecules with high inhibition efficiencies at low concentrations were successfully discovered.
Publisher
npj Materials Degradation
Published On
Oct 01, 2024
Authors
Haiyan Gong, Zhongheng Fu, Lingwei Ma, Dawei Zhang
Tags
variational autoencoder
corrosion inhibitors
molecule generation
inhibition efficiency
physicochemical properties

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