In the short few months since the release of ChatGPT 1, 2, the potential for large language
models (LLMs) and generative artificial intelligence (AI) to disrupt fields as diverse as art …

Self-driving labs (SDLs) leverage combinations of artificial intelligence, automation, and
advanced computing to accelerate scientific discovery. The promise of this field has given …

Databases of molecules and materials are indispensable for advancing chemical research,
especially when enriched with electronic structure information from quantum chemistry …

Understanding correlations–or lack thereof–between molecular properties is crucial for
enabling fast and accurate molecular design strategies. In this contribution, we explore the …

Generative molecular design strategies have emerged as promising alternatives to trial-and-
error approaches for exploring and optimizing within large chemical spaces. To date …

The effectiveness of antibiotics is greatly enhanced by their ability to target invasive
organisms involved in the ancient evolutionary battle between hosts and pathogens …

Porous organic cages (POCs) are a class of porous molecular materials characterised by
their tunable, intrinsic porosity; this functional property makes them candidates for …

The demand for innovative synthetic polymers with improved properties is high, but their
structural complexity and vast design space hinder rapid discovery. Machine learning …

Artificial intelligence (AI) contributes new methods for designing compounds in drug
discovery, ranging from de novo design models suggesting new molecular structures or …

Molecule generation in 3D space has gained attention in the past few years. These models
typically have a hypothesis that they need to satisfy (ie shape) or they are designed to fit into …