Reaction Outcome Prediction Task Overview

Definition: Reaction outcome prediction is to predict the reaction products given a set of reactants. Reaction outcome prediction can be seen as reverse process of retrosynthesis prediction.

Impact: Predicting the products as a result of a chemical reaction is a fundamental problem in organic chemistry. It is quite challenging for many complex organic reactions. Conventional empirical methods that relies on experimentation requires intensive manual label of an experienced chemist, and are always time-consuming and expensive. Reaction Outcome Prediction aims at automating the process.

Generalization: The model is expected to accurately generate product for novel set of reactants across reaction types with varying reaction conditions.

Product: Small-molecule.

Pipeline: Manufacturing - Synthesis planning.