Many drugs, or their antecedents, were discovered through observation of their effects on
normal or disease physiology. For the past generation, this phenotypic drug discovery …

Transition metal-catalysed C–H activation has emerged as an increasingly powerful platform
for molecular syntheses, enabling applications to natural product syntheses, late-stage …

Machine learning (ML) is a field of computer science that uses algorithms and techniques for
automating solutions to complex problems that are hard to program using conventional …

Abstract Machine learning (ML) is becoming a method of choice for modelling complex
chemical processes and materials. ML provides a surrogate model trained on a reference …

Owing to their molecular building blocks, yet highly crystalline nature, metal–organic
frameworks (MOFs) sit at the interface between molecule and material. Their diverse …

The global spread of COVID-19 has raised the importance of pharmaceutical drug
development as intractable and hot research. Developing new drug molecules to overcome …

Industry 4.0 promotes the transformation of manufacturing industry to intelligence, which
demands advances in materials, devices, and systems of the construction industry …

The recent synergy of machine learning (ML) with molecular synthesis has emerged as an
increasingly powerful platform in organic synthesis and catalysis. This merger has set the …

Machine learning (ML) is quickly becoming a premier tool for modeling chemical processes
and materials. ML-based force fields, trained on large data sets of high-quality electron …

Abstract Machine learning (ML) methods enable computers to address problems by learning
from existing data. Such applications are becoming commonplace in molecular sciences …