The aim of computational molecular design is the identification of promising hypothetical
molecules with a predefined set of desired properties. We address the issue of accelerating …

Designing compounds with desired properties is a key element of the drug discovery
process. However, measuring progress in the field has been challenging due to the lack of …

The discovery of molecular structures with desired properties for applications in drug
discovery, crop protection, or chemical biology is among the most impactful scientific …

Automatic molecule design with machine learning and simulations has shown a remarkable
ability to generate new and promising drug candidates. We propose a new population …

Although machine learning has been successfully used to propose novel molecules that
satisfy desired properties, it is still challenging to explore a large chemical space efficiently …

Machine learning (ML) has emerged as a general, problem-solving paradigm with many
applications in computer vision, natural language processing, digital safety, or medicine. By …

Conspectus Recent advances in computer hardware and software have led to a revolution
in deep neural networks that has impacted fields ranging from language translation to …

Chemical creativity in the design of new synthetic chemical entities (NCEs) with drug-like
properties has been the domain of medicinal chemists. Here, we explore the capability of a …

Chemical language models (CLMs) can be employed to design molecules with desired
properties. CLMs generate new chemical structures in the form of textual representations …

In de novo drug design, computational strategies are used to generate novel molecules with
good affinity to the desired biological target. In this work, we show that recurrent neural …