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Having a diverse set of MOF candidates would give the scientist higher chances at finding a synthesizable MOF that meats the target criteria. The goal is to design effective ways to collect more data to maximize a metric of interest at the end of the procedure. We further seek to visualize the search behaviors of our method by first using the multidimensional scaling technique Cox and Cox, to compute a 2-dimensional embedding from the kernel matrix of the candidates within the database. It is exactly this diverse sampling strategy that we hoped to achieve with the qVS.
