Conspectus Computer-aided synthesis planning (CASP) is focused on the goal of
accelerating the process by which chemists decide how to synthesize small molecule …

Computer assistance in synthesis design has existed for over 40 years, yet retrosynthesis
planning software has struggled to achieve widespread adoption. One critical challenge in …

Rapid advancements in artificial intelligence (AI) have enabled breakthroughs across many
scientific disciplines. In organic chemistry, the challenge of planning complex multistep …

Machine learning (ML) has emerged as a general, problem-solving paradigm with many
applications in computer vision, natural language processing, digital safety, or medicine. By …

When computers plan multistep syntheses, they can rely either on expert knowledge or
information machine‐extracted from large reaction repositories. Both approaches suffer from …

This work presents efforts to augment the performance of data-driven machine learning
algorithms for reaction template recommendation used in computer-aided synthesis …

During the last decade, modern machine learning has found its way into synthetic chemistry.
Some long‐standing challenges, such as computer‐aided synthesis planning (CASP), have …

Computer Assisted Synthesis Planning (CASP) has gained considerable interest as of late.
Herein we investigate a template-based retrosynthetic planning tool, trained on a variety of …

Chemical creativity in the design of new synthetic chemical entities (NCEs) with drug-like
properties has been the domain of medicinal chemists. Here, we explore the capability of a …

The field of predictive chemistry relates to the development of models able to describe how
molecules interact and react. It encompasses the long-standing task of computer-aided …