Rapid Design of Top-Performing Metal-Organic Frameworks with Qualitative Representations of Building Blocks Authors: Yigitcan Comlek, Thang Duc Pham, Randall Q. Snurr, Wei Chen*
This paper has been published in npj computational materials and can be accesed at https://doi.org/10.1038/s41524-023-01125-1. Please cite this work if you use the MATLAB code for your work.
*Corresponding Author: Dr. Wei Chen (weichen@northwestern.edu)
This folder contains the MATLAB code for the Latent Variable Gaussian Process - Multi-Objective Bayesian Optimization (LVGP-MOBBO) framework.
MAIN.m file contains the necessary code to run the framework.
LVGP folder contains the necessary files for the LVGP modeling
MOBBO folder contains the necesaary files for MOBBO
data folder contains the data used in this study
Important Note: The code is under an Academic and Non-Commerical Research use license.