Machine learning and molecular mechanics simulation methods

A machine learning interatomic potential (MLIP) method of determining a physical state of interaction between atoms from one or more physical properties of the atoms for use in a chemical system, the method comprising:

• assigning a charge qi to a first subset of atoms via the MLIP dependent on a nonconstant field generated by a second subset of atoms having a charge qj to determine the physical state of interaction between the atoms;
• and
• using the physical state of interaction between the atoms to control the chemical system.

A machine learning interatomic potential (MLIP) method of determining a physical state of interaction between atoms from one or more physical properties of the atoms, the method comprising:

• assigning charges to a first subset of atoms in a molecular mechanics region via the MLIP to generate an electric field in a machine learning region to determine the physical state of interaction between the atoms.