Efficiently populating a phase diagram for multiple substances

Abstract

Method and system are provided for efficiently populating a phase diagram for modeling of multiple substances. The method may include defining an n-way phase diagram with data points each being an n-tuple describing the n substance inputs, wherein the n-way phase diagram is defined at a user-configured resolution. The method may select an initial subset of data points and calculate their contribution to the phase diagram. The method may then generate a Bayesian model based on the initial subset of calculated data points and predicting the resultant phase and an associated uncertainty of all the uncalculated data points in the defined phase diagram. The method may select a sample subset of the data points using maximum entropy sampling and calculating a resultant phase for each of the selected data points, and incorporate the calculated phases into the Bayesian model. Re-modeling the Bayesian model may predict the resultant phase and an associated uncertainty of all the remaining uncalculated data points in the defined phase diagram. Repeating the selecting a sample subset of the data points using maximum entropy sampling and re-modeling is carried out until a defined termination criterion is met.