Generative model based on junction tree variational autoencoder for HOMO value prediction and molecular optimization. - Vladimir Kondratyev; Marian Dryzhakov; Timur Gimadiev; Dmitriy Slutskiy (J. Cheminformatics, 2023)

From Risk to Uncertainty: Generating Predictive Uncertainty Measures via Bayesian Estimation. - Nikita Kotelevskii; Vladimir Kondratyev; Martin Takác 001; Eric Moulines; Maxim Panov (ICLR, 2025)