Junction tree variational autoencoder for molecular graph generation

© 2018 by authors.All right reserved. We seek to automate the design of molecules based on specific chemical properties. In computational terms, this task involves continuous embedding and generation of molecular graphs. Our primary contribution is the direct realization of molecular graphs, a task...

Täydet tiedot

Bibliografiset tiedot
Päätekijät: Jin, Wengong, Barzilay, Regina, Jaakkola, Tommi
Muut tekijät: Massachusetts Institute of Technology. Computer Science and Artificial Intelligence Laboratory
Aineistotyyppi: Artikkeli
Kieli:English
Julkaistu: 2021
Linkit:https://hdl.handle.net/1721.1/137391