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A Recommendation System to Predict Missing Adsorption Properties of Nanoporous Materials

preprint
revised on 07.04.2021, 03:08 and posted on 07.04.2021, 10:54 by Arni Sturluson, Ali Raza, Grant D. McConachie, Daniel Siderius, Xiaoli Fern, Cory Simon
Nanoporous materials (NPMs) selectively adsorb and concentrate gases into their pores, and thus could be used to store, capture, and sense many different gases. Modularly synthesized classes of NPMs, such as covalent organic frameworks (COFs), offer a large number of candidate structures for each adsorption task. A complete NPM-property table, containing measurements of the relevant adsorption properties in the candidate NPMs, would enable the matching of NPMs with adsorption tasks. However, in practice the NPM-property matrix is only partially observed (incomplete); (i) many properties of any given NPM have not been measured and (ii) any given property has not been measured for all NPMs.

The idea in this work is to leverage the observed (NPM, property) values to impute the missing ones. Similarly, commercial recommendation systems impute missing entries in an incomplete item-customer ratings matrix to recommend items to customers. We demonstrate a COF recommendation system to match COFs with adsorption tasks by training a low rank model of an incomplete COF--adsorption-property matrix. A low rank model, trained on the observed (COF, adsorption property) values, provides (i) predictions of the missing (COF, adsorption property) values and (ii) a "map" of COFs, represented as points, wherein COFs with similar (dissimilar) adsorption properties congregate (separate). We find the performance of the COF recommendation system varies for different adsorption tasks and diminishes precipitously when the fraction of missing entries exceeds 60%. The concepts in our COF recommendation system can be applied broadly to many different materials and properties.

Funding

National Science Foundation for support under grant No. 1920945

History

Email Address of Submitting Author

cory.simon@oregonstate.edu

Institution

Oregon State University

Country

United States

ORCID For Submitting Author

0000-0002-8181-9178

Declaration of Conflict of Interest

none

Version Notes

v0.2 - a condensation of the introduction

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