| Abstract
| - This paper describes an adaptive algorithm for interpolation over a library of molecules subjected to synthesisand property assaying. Starting with a coarse sampling of the library compounds, the algorithm finds theoptimal substituent orderings on all of the functionalized scaffold sites to allow for accurate propertyinterpolation over all remaining compounds in the full library space. A previous paper introduced the conceptof substituent reordering and a smoothness-based criterion to search for optimal orderings (Shenvi, N.; Geremia,J. M.; Rabitz, H. J. Phys. Chem. A2003, 107, 2066). Here, we propose a data-driven root-mean-squared(RMS) criteria and a combined RMS/smoothness criteria as alternative methods for the discovery of optimalsubstituent orderings. Error propagation from the property measurements of the sampled compounds isdetermined to provide confidence intervals on the interpolated molecular property values, and a substituentrescaling technique is introduced to manage poorly designed/sampled libraries. Finally, various factors areexplored that can influence the applicability and interpolation quality of the algorithm. An adaptive methodologyis proposed to iteratively and efficiently use laboratory experiments to optimize these algorithmic factors, sothat the accuracy of property predictions is maximized. The enhanced algorithm is tested on copolymer andtransition metal complex libraries, and the results demonstrate the capability of the algorithm to accuratelyinterpolate various properties of both molecular libraries.
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