Abstract Development of new products often relies on the discovery of novel molecules.
While conventional molecular design involves using human expertise to propose …

Transition-metal complexes are attractive targets for the design of catalysts and functional
materials. The behavior of the metal–organic bond, while very tunable for achieving target …

Artificial intelligence (AI) tools are increasingly being applied in drug discovery. While some
protagonists point to vast opportunities potentially offered by such tools, others remain …

Advances in machine learning have impacted myriad areas of materials science, such as
the discovery of novel materials and the improvement of molecular simulations, with likely …

The ever-increasing demand for novel materials with superior properties inspires retrofitting
traditional research paradigms in the era of artificial intelligence and automation. An …

This two‐part Review examines how automation has contributed to different aspects of
discovery in the chemical sciences. In this second part, we reflect on a selection of …

Modern polymer science suffers from the curse of multidimensionality. The large chemical
space imposed by including combinations of monomers into a statistical copolymer …

To the Editor—The profound challenges of drug discovery, coupled with the societal
importance of the task, make it imperative that we investigate novel, creative methods that …

The timely arrival of novel materials plays a key role in bringing advances to society, as the
pace at which major technological breakthroughs take place is usually dictated by the …

Accelerating materials research by integrating automation with artificial intelligence is
increasingly recognized as a grand scientific challenge to discover and develop materials …