Publications by authors named "Dmitriy Slutskiy"
J Cheminform
February 2023
Article Synopsis
- The paper enhances the junction tree variational autoencoder (JT VAE) by improving its implementation and utilizing its internal feature space for various tasks.
- It demonstrates that pretraining the JT VAE on a large dataset, specifically the ZINC database, and subsequent optimization with a regression model allows for multitasking capabilities like prediction, generation, and optimization.
- The study evaluates the model using the QM9 dataset, showing that it outperforms existing models in generating new molecules and optimizing molecular properties while maintaining high precision.
