CPC G16C 20/30 (2019.02) [G06N 5/022 (2013.01); G16C 20/70 (2019.02)] | 10 Claims |
1. A method of generating a hypothetical formulation library of chemical formulations, comprising generating hypothetical formulations by one or more of:
(a) directed combinatorics, comprising:
selecting one or more starter formulations from historical data;
performing substitution of one or more formulation components in at least one component class for each of the starter formulations; and
assigning concentration ratios to the formulation components within ranges established by the historical data; and
(b) constrained randomization, comprising:
preparing one or more template formulations comprising one or more component classes based on historical data;
perform randomized substitution of formulation components for 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 one or more hypothetical formulations;
create one or more 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.
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