Computer-aided drug discovery has been around for decades, although the past few years
have seen a tectonic shift towards embracing computational technologies in both academia …

An oracle that correctly predicts the outcome of every particle physics experiment, the
products of every possible chemical reaction or the function of every protein would …

Molecular optimization is a fundamental goal in the chemical sciences and is of central
interest to drug and material design. In recent years, significant progress has been made in …

Large language models (LLMs) have emerged as powerful tools in chemistry, significantly
impacting molecule design, property prediction, and synthesis optimization. This review …

This microperspective covers the most recent research outcomes of artificial intelligence (AI)
generated molecular structures from the point of view of the medicinal chemist. The main …

A closed-loop, autonomous molecular discovery platform driven by integrated machine
learning tools was developed to accelerate the design of molecules with desired properties …

REINVENT 4 is a modern open-source generative AI framework for the design of small
molecules. The software utilizes recurrent neural networks and transformer architectures to …

Drug discovery aims to select proper targets and drug candidates to address unmet clinical
needs. The end-to-end drug discovery process includes all stages of drug discovery from …

There is a need to discover and develop non-toxic antibiotics that are effective against
metabolically dormant bacteria, which underlie chronic infections and promote antibiotic …

Self-driving laboratories (SDLs) are the future; however, the capital and expertise required
can be daunting. We introduce the idea of an optimization task for less than 100 USD, a …