/tools/Molecule-Generator

Molecule-Generator

DaoyuanLi2816/Molecule-Generator

14 stars4 forksPythonAdded February 8, 2026
summary

Molecule-Generator is a Variational Autoencoder-based tool that generates synthetic SMILES strings for molecules composed of specific repeat units. It allows for the creation of a large dataset of molecular representations and facilitates the generation of new molecular structures through perturbation in the latent space.

description

Variational Autoencoder (VAE)-based molecular SMILES string generator

topics

ai4sciencechemistrygenerative-modelmolecular-simulationsmiles-stringstokenizervae-pytorch

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