Integrated “Generate, Make, and Test” for Formulated Products using Knowledge Graphs

Abstract

In the multi-billion dollar formulated product industry, state of the art continues to rely heavily on experts during the “generate, make and test” steps of formulation design. We propose automation aids to each step with a knowledge graph of relevant information as the central artifact. The generate step usually focuses on coming up with new recipes for intended formulation. We propose to aid the experts who generally carry out this step manually by providing a recommendation system and a templating system on top of the knowledge graph. Using the former, the expert can create a recipe from scratch using historical formulations and related data. With the latter, the expert starts with a recipe template created by our system and substitutes the requisite constituents to form a recipe. In the current state of practice, the three steps mentioned above operate in a fragmented manner wherein observations from one step do not aid other steps in a streamlined manner. Instead of manually operated labs for the make and test steps, we assume automated or robotic labs and in-silico testing, respectively. Using two formulations, namely face cream and an exterior coating, we show how the knowledge graph may help integrate and streamline the communication between the generate, the make, and the test steps. Our initial exploration shows considerable promise.