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

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 …

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 …

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 remains one of the major challenges for organic chemistry and is a
prerequisite for efficient synthetic planning. It is desirable to develop algorithms that, like …

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 …

Reaction predictor is an application for predicting chemical reactions and reaction pathways.
It uses deep learning to predict and rank elementary reactions by first identifying electron …

Machine learning (ML) and quantum mechanical (QM) methods can be used in two-way
synergy to build chemical reaction expert systems. The proposed ML approach identifies …

We present a supervised learning approach to predict the products of organic reactions
given their reactants, reagents, and solvent (s). The prediction task is factored into two …

Automated reaction prediction has the potential to elucidate complex reaction networks for
applications ranging from combustion to materials degradation, but computational cost and …