Anchored Scenario Coverage for Failure-Aware First-Hit Batch Inverse Design
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Abstract (arXiv)
Early discovery of at least one valid design satisfying a target requirement is a central objective in failure-prone closed-loop inverse design. A natural batch baseline ranks candidates by a product-form marginal valid-hit score, but selecting the highest-ranked candidates independently can produce redundant recommendations under predictive uncertainty and waste the experiment budget. We introduce ARC-SC(Anchored Risk-Constrained Scenario Coverage), a batch acquisition method that preserves strong marginal candidates as anchors and allocates the remaining batch positions by maximizing complementary coverage over predictive target scenarios under a risk-support constraint. In frozen-oracle closed-loop simulations on superconductivity and JARVIS materials-property benchmarks, ARC-SC yields a statistically supported improvement in first-hit discovery and remains competitive with directionally favorable first-hit performance on more challenging design space. These results establish ARC-SC as a POF-anchored, scenario-aware batch strategy for improving early valid-target discovery under structured experimental failure.
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References · 9
- 2019Scalable Global Optimization via Local Bayesian Optimizationcited by 374
- 2015Batch Bayesian Optimization via Local Penalizationcited by 104
- 2016The Parallel Knowledge Gradient Method for Batch Bayesian Optimizationcited by 74
- 2023Increasing the Scope as You Learn: Adaptive Bayesian Optimization in Nested Subspacescited by 52
- 2015Predictive Entropy Search for Bayesian Optimization with Unknown Constraintscited by 51
- 2016Batched Gaussian Process Bandit Optimization via Determinantal Point Processescited by 33
- 2015Parallel Predictive Entropy Search for Batch Global Optimization of Expensive Objective Functionscited by 31
- 2024Boundary Exploration for Bayesian Optimization With Unknown Physical Constraintscited by 6
- 2026MatFormBench: A Benchmarking Evaluation Framework for Target-Driven Materials Formulationcited by 1
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