Simulation guided inverse design for material formulations

Abstract

Methods include generating a hypothetical formulation library of chemical formulations, including generating hypothetical formulations by one or more of: (a) directed combinatorics including: selecting starter formulations from historical data; performing substitution of one or more formulation components in at least one component class; and assigning concentration ratios within ranges established by the historical data; and (2) constrained randomization including: preparing template formulations including one or more component classes based on historical data; performing randomized substitution of formulation components in each of the component classes of the template formulations; randomly assign concentration ratios to the formulation components within ranges established by one or more constraints to produce hypothetical formulations; create descriptors for the hypothetical formulations; compare descriptor outputs from the hypothetical formulations with the range of descriptor outputs from the historical data; and remove duplicate and outlier formulations; and collecting the hypothetical formulations into the hypothetical formulation library.