System, method, and computer program product for predicting properties of a polymer

A computer-implemented method for predicting a polymer, comprising:

• receiving, with a computer system comprising one or more processors, physical property data including at least one desired physical property for a target polymer;
• determining, with the computer system, one or more prediction scores for the target polymer based on the physical property data and at least one descriptor of a plurality of pre-existing polymers from at least three of the following descriptor groups:
• an atomic species count descriptor group, a functional count descriptor group, a monomer species count descriptor group, an ingredient count descriptor group, a bond type count descriptor group, an atomic species percentage weight descriptor group, a functional percentage weight descriptor group, a monomer species percentage weight descriptor group, an ingredient percentage weight descriptor group, a morphology percentage weight descriptor group, and a polymer parameter and stoichiometry descriptor group;
• wherein the atomic species count descriptor group includes one or more descriptors related to a number of at least one type of atom per an amount of a pre-existing polymer of the plurality of pre-existing polymers,
• wherein the functional count descriptor group includes one or more descriptors related to a number of at least one type of a group of atoms or bonds per the amount of the pre-existing polymer,
• wherein the monomer species count descriptor group includes one or more descriptors related to a number of at least one type of monomer per the amount of the pre-existing polymer,
• wherein the ingredient count descriptor group includes one or more descriptors related to a number of at least one type of non-monomer molecule per the amount of the pre-existing polymer,
• wherein the bond type count descriptor group includes one or more descriptors related to a number of at least one type of bond per the amount of the pre-existing polymer,
• wherein the atomic species percentage weight descriptor group includes one or more descriptors related to a percentage weight of the at least one type of atom in the pre-existing polymer,
• wherein the functional percentage weight descriptor group includes one or more descriptors related to a percentage weight of the at least one type of a group of atoms or bonds in the pre-existing polymer,
• wherein the monomer percentage weight descriptor group includes one or more descriptors related to a percentage weight of the at least one type of monomer in the pre-existing polymer,
• wherein the ingredient percentage weight descriptor group includes one or more descriptors related to a percentage weight of the at least one type of non-monomer molecule in the pre-existing polymer,
• wherein the morphology percentage weight descriptor group includes one or more descriptors related to at least one of a percentage of hard segment in the pre-existing polymer, a percentage of soft segment in the pre-existing polymer, a percentage weight of the hard segment in the pre-existing polymer, a percentage weight of the soft segment in the pre-existing polymer, or any combination thereof,
• wherein the polymer parameter and stoichiometry descriptor group includes one or more descriptors related to at least one ratio between the at least one type of a group of atoms or bonds and at least one prepolymer of the pre-existing polymer,
• wherein the at least one descriptor of the plurality of pre-existing polymers from the at least three of the descriptor groups is associated with the at least one desired physical property for the plurality of pre-existing polymers, and wherein the one or more prediction scores include a prediction of one or more descriptors of the target polymer;
• and
• providing, with the computer system, a formula of the target polymer, wherein the formula of the target polymer is based on the one or more prediction scores, and wherein the formula includes a plurality of raw materials of the target polymer and percentage weights of the plurality of raw materials of the target polymer.