Highlights • Deep learning technology has gained remarkable success. • We highlight the
recent applications of deep learning in drug discovery research. • Some popular deep learning …

The technological advances of the past century, marked by the computer revolution and the
advent of high-throughput screening technologies in drug discovery, opened the path to the …

… energy structure, the O atom of the water molecule is situated above a Mg 2+ ion, with the
molecular plane almost parallel to the surface and the OH bonds directed toward the O 2- ions. …

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 …

A major challenge in computational chemistry is the generation of novel molecular structures
with desirable pharmacological and physiochemical properties. In this work, we investigate …

In the past few years, we have witnessed a renaissance of the field of molecular de novo drug
design. The advancements in deep learning and artificial intelligence (AI) have triggered …

Deep learning methods applied to drug discovery have been used to generate novel structures.
In this study, we propose a new deep learning architecture, LatentGAN, which combines …

Recurrent Neural Networks (RNNs) trained with a set of molecules represented as unique (canonical)
SMILES strings, have shown the capacity to create large chemical spaces of valid …

Deep learning methods applied to chemistry can be used to accelerate the discovery of new
molecules. This work introduces GraphINVENT, a platform developed for graph-based …

Abstract Machine learning (ML) promises to tackle the grand challenges in chemistry and
speed up the generation, improvement and/or ordering of research hypotheses. Despite the …