no code implementations • 22 Oct 2022 • Esben Jannik Bjerrum, Christian Margreitter, Thomas Blaschke, Raquel López-Ríos de Castro
Using generative deep learning models and reinforcement learning together can effectively generate new molecules with desired properties.
no code implementations • 21 Nov 2017 • Thomas Blaschke, Marcus Olivecrona, Ola Engkvist, Jürgen Bajorath, Hongming Chen
A major challenge in computational chemistry is the generation of novel molecular structures with desirable pharmacological and physiochemical properties.
3 code implementations • 25 Apr 2017 • Marcus Olivecrona, Thomas Blaschke, Ola Engkvist, Hongming Chen
This work introduces a method to tune a sequence-based generative model for molecular de novo design that through augmented episodic likelihood can learn to generate structures with certain specified desirable properties.