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Optimal Design of Experiments by Combining Coarse and Fine Measurements.

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Type

Article

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Authors

Lee, Alpha A 
Brenner, Michael P 
Colwell, Lucy J 

Abstract

In many contexts, it is extremely costly to perform enough high-quality experimental measurements to accurately parametrize a predictive quantitative model. However, it is often much easier to carry out large numbers of experiments that indicate whether each sample is above or below a given threshold. Can many such categorical or "coarse" measurements be combined with a much smaller number of high-resolution or "fine" measurements to yield accurate models? Here, we demonstrate an intuitive strategy, inspired by statistical physics, wherein the coarse measurements are used to identify the salient features of the data, while the fine measurements determine the relative importance of these features. A linear model is inferred from the fine measurements, augmented by a quadratic term that captures the correlation structure of the coarse data. We illustrate our strategy by considering the problems of predicting the antimalarial potency and aqueous solubility of small organic molecules from their 2D molecular structure.

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Keywords

bioinformatics, chemical physics & physical chemistry, data analysis, random matrix theory, statistical methods

Journal Title

Phys Rev Lett

Conference Name

Journal ISSN

0031-9007
1079-7114

Volume Title

119

Publisher

American Physical Society (APS)
Sponsorship
European Commission (631609)
. L. J. C. acknowledges a Next Generation fellowship and a Marie Curie CIG [Evo-Couplings, Grant No. 631609]. M. P. B. acknowledges support from the Simons Foundation and from the National Science Foundation through DMS-1715477.