This invention introduces a new paradigm for materials science and solid-state chemistry by moving away from an explorative experimental synthesis, followed by phenomenological modeling approach, towards a predictive process by identifying phase space where metastable states occur from machine learning and first principles.

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This invention comprises a solution to the problem of simultaneous optimization of multiple objectives by creating a ​“hierarchy of objectives with passing criteria” which allows an optimization algorithm to understand the relative importance of the objectives and also provides a pathway for it to tackle the list of objectives in a systematic baby-stepping manner that is based on well defined target values rather than arbitrary weights.