Search Results for author: Marcus Olivecrona

Found 2 papers, 1 papers with code

Application of generative autoencoder in de novo molecular design

no code implementations21 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.

Molecular De Novo Design through Deep Reinforcement Learning

3 code implementations25 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.

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