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 …

Reaction prediction and retrosynthesis are the cornerstones of organic chemistry. Rule
based expert systems have been the most widespread approach to computationally solve …

Discovering new reactions, optimizing their performance, and extending the synthetically
accessible chemical space are critical drivers for major technological advances and more …

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 …

As more data are introduced in the building of models of chemical reactivity, the mechanistic
component can be reduced until 'big data'applications are reached. These methods no …

Proposing reasonable mechanisms and predicting the course of chemical reactions is
important to the practice of organic chemistry. Approaches to reaction prediction have …

Predicting the course and major products of arbitrary reactions is a fundamental problem in
chemistry, one that chemists must address in a variety of tasks ranging from synthesis …

Machine learning models are poised to make a transformative impact on chemical sciences
by dramatically accelerating computational algorithms and amplifying insights available from …

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

Highlights•Reaction knowledge mining is going “Big Data”.•Tools for computer-assisted
reaction predictions are thoroughly reviewed.•The latest development in using quantum and …