What is it about?
Chemicals live in a landscape that is very rough. This makes it difficult to find good chemicals. We developed an algorithm that goes to the far reaches of the landscape in order to find hidden pockets of good chemicals.
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Why is it important?
Our algorithm is deterministic unlike most global optimization techniques which enjoy popularity in the chemistry community. This allows for strong optimality guarantees as well as being very efficient in the evaluation of candidates. We also extended previous work to multiple constraints. The enhanced sampling component allows for more aggressive enforcement of constraints because disjoint feasibility regions aren't a concern.
Perspectives
Genetic algorithms dominate so much of chemical design. I hope this contribution highlights the inherent advantages of a deterministic algorithm, such as local search speed.
Dr Berend C Rinderspacher
US ARL
Read the Original
This page is a summary of: Enriched optimization of molecular properties under constraints: an electrochromic example, Molecular Systems Design & Engineering, January 2018, Royal Society of Chemistry,
DOI: 10.1039/c7me00126f.
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