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

Photocatalytic water splitting is considered one of the most important and appealing
approaches for the production of green H2 to address the global energy demand. The …

In the space of only a few years, deep generative modeling has revolutionized how we think
of artificial creativity, yielding autonomous systems which produce original images, music …

The discovery of functional molecules is an expensive and time-consuming process,
exemplified by the rising costs of small molecule therapeutic discovery. One class of …

This two‐part Review examines how automation has contributed to different aspects of
discovery in the chemical sciences. In this first part, we describe a classification for …

The development of science and technology of advanced materials using nanoscale units
can be conducted by a novel concept involving combination of nanotechnology …

This paper presents a comparison of a graph-based genetic algorithm (GB-GA) and
machine learning (ML) results for the optimization of log P values with a constraint for …

Rational compound design remains a challenging problem for both computational methods
and medicinal chemists. Computational generative methods have begun to show promising …

Conspectus In chemistry and materials science, researchers and engineers discover,
design, and optimize chemical compounds or materials with their professional knowledge …

The last 10 years have witnessed the growth of artificial intelligence into different research
areas, emerging as a vibrant discipline with the capacity to process large amounts of …