Simulation guided inverse design for material formulations

Abstract

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 5 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 10 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. 15 Abstract 5 10 15 20 26 21 08 73 03 A ug 2 02 6 A b s t r a c t 0 3 A u g 2 0 2 6 5 2 0 2 6 2 1 0 8 7 3 1 0 1 5

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