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Bayesian vs Evolutionary Optimisation in Exploring Pareto Fronts for Materials Discovery
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  • Kai Yuan Andre Low ,
  • Eleonore Vissol-Gaudin ,
  • Yee Fun Lim ,
  • Kedar Hippalgaonkar
Kai Yuan Andre Low
Nanyang Technological University

Corresponding Author:[email protected]

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Eleonore Vissol-Gaudin
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Yee Fun Lim
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Kedar Hippalgaonkar
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Abstract

With advancements in automated experimental setups, material optimisation and discovery can scale to higher throughput with larger evaluation budgets. Two state-of-the-art algorithms with conceptually different multi-objective optimisation strategies (Bayesian and Evolutionary) are compared on synthetic and real-world datasets. Our results show that the Bayesian optimisation strategy, q-Noisy Expected Hypervolume Improvement (qNEHVI) is superior in finding solutions at the Pareto Front rapidly, and when considering hypervolume improvement as a performance indicator. On the other hand, the Evolutionary optimisation strategy, Unified Non-dominated Sorting Genetic Algorithm III (U-NSGA-III), can exploit the Pareto Front and propose a larger pool of optimal solutions, given sufficient evaluation budget, and thus may be a better choice for materials discovery problems where knowing the complete Pareto Front provides greater scientific value to understanding materials space. We discuss the limitations of using hypervolume as a performance indicator for optimisation strategies, alongside hypervolume-based strategies such as qNEHVI, which do not adequately explain the number of solutions at or near the Pareto Front. We also performed a comparison of both optimisation strategies at different batch sizes to consider throughput capabilities.