Rapid Design of Top-Performing Metal-Organic Frameworks with Qualitative Representations of Building Blocks

1 code implementation • 17 Feb 2023 • Yigitcan Comlek, Thang Duc Pham, Randall Snurr, Wei Chen

Our approach provides three main advantages: (i) no specific physical descriptors are required and only building blocks that construct the MOFs are used in global optimization through qualitative representations, (ii) the method is application and property independent, and (iii) the latent variable approach provides an interpretable model of qualitative building blocks with physical justification.

Bayesian Optimization