Reaction condition recommendation is an essential element for the realization of computer-
assisted synthetic planning. Accurate suggestions of reaction conditions are required for …

Being able to predict the course of arbitrary chemical reactions is essential to the theory and
applications of organic chemistry. Approaches to the reaction prediction problems can be …

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 …

Models can codify our understanding of chemical reactivity and serve a useful purpose in
the development of new synthetic processes via, for example, evaluating hypothetical …

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

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 …

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 …

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

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

Organic synthesis remains a major challenge in drug discovery. Although a plethora of
machine learning models have been proposed as solutions in the literature, they suffer from …