Method of Simulating Chemical Reactions

Techniques for predicting a chemical reaction that includes a set of input molecules. The techniques may include obtaining input molecule information identifying the set of input molecules and predicting at least one chemical reaction that include a transformation between the set of input molecules and a set of output molecules by modifying at least one reaction center of the set of input molecules. The predicting of the at least one chemical reaction may be performed at least in part by using the input molecule information and at least one statistical model relating properties of atoms outside a region of a molecule to reactivity of the molecule at the region to identify the at least one reaction center. The techniques further include outputting information indicating the set of output molecules.