The paper proposes a methodological approach to design complex experiments for multi-objective optimization. The strategy is based on evolutionary statistical inference to search for the optimal values in high-dimensional experimental spaces. We developed this approach to study a particular molecular system and discover the best molecules to be proposed as candidate drugs.
Multi-objective Optimization in High-Dimensional Molecular Systems
Slanzi, Debora;Mameli, Valentina;Khoroshiltseva, Marina;Poli, Irene
2018-01-01
Abstract
The paper proposes a methodological approach to design complex experiments for multi-objective optimization. The strategy is based on evolutionary statistical inference to search for the optimal values in high-dimensional experimental spaces. We developed this approach to study a particular molecular system and discover the best molecules to be proposed as candidate drugs.
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