Principal component analysis combined with truncated-Newton minimization for dimensionality reduction of chemical databases

Abstract

The similarity and diversity sampling problems are two challenging optimization tasks that arise in the analysis of chemical databases. As a first step to their solution, we propose an efficient projection/ refinement protocol based on the principal component analysis (PCA) and the truncated-Newton minimization method implemented by our package TNPACK (PCA… (More)
DOI: 10.1007/s10107-002-0345-7

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