76 citations · 83 across the 3 of their papers we have counts for
3 papers
Phenotypic Profiling of High Throughput Imaging Screens with Generic Deep Convolutional Features
Philip T. Jackson, Yinhai Wang, Sinead Knight +5
While deep learning has seen many recent applications to drug discovery, most have focused on predicting activity or toxicity directly from chemical structure. Phenotypic changes e…
Application of generative autoencoder in de novo molecular design
Thomas Blaschke, Marcus Olivecrona, Ola Engkvist +2
A major challenge in computational chemistry is the generation of novel molecular structures with desirable pharmacological and physiochemical properties. In this work, we investig…
Molecular De Novo Design through Deep Reinforcement Learning
Marcus Olivecrona, Thomas Blaschke, Ola Engkvist +1
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 wit…