Multi Property Optimization And Pareto Frontier Discovery

via “multi-property optimization and pareto frontier discovery”

* ⏫ 12/2023: [Discovery of a structural class of antibiotics with explainable deep learning](https://www.nature.com/articles/s41586-023-06887-8)

Unique: Applies multi-objective Bayesian optimization and evolutionary algorithms to GNN-predicted material properties, enabling discovery of Pareto-optimal candidates that balance competing objectives like stability, performance, and synthesizability in a single unified search

vs others: More efficient than sequential single-objective optimization because it explores the full trade-off surface in parallel, avoiding the need to re-run searches with different weights

via “multi-objective molecular optimization”