Systems and methods for predicting chemical reactions

The at least one non-transitory computer-readable storage medium of claim 15, wherein predicting the at least one chemical reaction further comprises:

• identifying at least one chemical bond change for the at least one reaction center that complies with a set of valence electron rules;
• determining a set of candidate output molecules based on transforming the at least one input molecule in accordance with the at least one chemical bond change;
• and
• identifying, from the set of candidate output molecules, the at least one output molecule.

The at least one non-transitory computer-readable storage medium of claim 15, wherein the at least one output molecule includes a plurality of output molecule sets, and the at least one processor is further configured to perform:

• assigning a score to each output molecule set of the plurality of output molecule sets, the assigning is performed at least in part by comparing each of the output molecule sets to the at least one input molecule;
• selecting, based on the scores for the plurality of output molecule sets, at least one output molecule set of the plurality of output molecule sets as having a likelihood of being part of a chemical reaction that includes the at least one input molecule;
• and
• outputting an indication of the selected at least one output molecule set.

At least one non-transitory computer-readable storage medium storing processor-executable instructions that, when executed by at least one hardware processor, cause the at least one hardware processor to perform:

• obtaining input molecule information identifying at least one input molecule;
• predicting at least one chemical reaction that includes a transformation between the at least one input molecule and at least one output molecule by modifying at least one reaction center of the at least one input molecule, the predicting 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;
• and
• outputting information indicating the at least one output molecule.

A method, comprising:

• using at least one hardware processor to perform:
• obtaining input molecule information identifying at least one input molecule;
• predicting at least one chemical reaction that includes a transformation between the at least one input molecule and at least one output molecule by modifying at least one reaction center of the at least one input molecule, the predicting 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;
• and
• outputting information indicating the at least one output molecule.

A system comprising:

• at least one hardware processor;
• and
• at least one non-transitory computer-readable storage medium storing processor-executable instructions that, when executed by the at least one hardware processor, cause the at least one hardware processor to perform:
• obtaining input molecule information identifying at least one input molecule, wherein the input molecule information identifies individual atoms of the at least one input molecule and types of bonds between atoms in the at least one input molecule;
• identifying at least one reaction center in the at least one input molecule, the identifying performed at least in part by using the input molecule information and at least one statistical model relating properties of atoms proximate to an atom and properties of atoms distal to the atom to reactivity of the atom;
• and
• outputting information indicating the at least one reaction center.

At least one non-transitory computer-readable storage medium storing processor-executable instructions that, when executed by at least one hardware processor, cause the at least one hardware processor to perform:

• obtaining input molecule information identifying at least one input molecule, wherein the input molecule information identifies individual atoms of the at least one input molecule and types of bonds between atoms in the at least one input molecule;
• identifying at least one reaction center in the at least one input molecule, the identifying performed at least in part by using the input molecule information and at least one statistical model relating properties of atoms proximate to an atom and properties of atoms distal to the atom to reactivity of the atom;
• and
• outputting information indicating the at least one reaction center.

A method, comprising:

• using at least one hardware processor to perform:
• obtaining input molecule information identifying at least one input molecule, wherein the input molecule information identifies individual atoms of the at least one input molecule and types of bonds between atoms in the at least one input molecule;
• identifying at least one reaction center in the at least one input molecule, the identifying performed at least in part by using the input molecule information and at least one statistical model relating properties of atoms proximate to an atom and properties of atoms distal to the atom to reactivity of the atom;
• and
• outputting information indicating the at least one reaction center.