## Abstract

We consider a new class of expensive, resource-constrained optimization problems (here arising from molecular discovery) where costs are associated with the experiments (or evaluations) to be carried out during the optimization process. In the molecular discovery problem, candidate compounds to be optimized must be synthesized in an iterative process that starts from a set of purchasable items and builds up to larger molecules. To produce target molecules, their required resources are either used from alreadysynthesized items in storage or produced themselves on-demand at an additional cost. Any remaining resources from the production process are stored for reuse for the next evaluations.We model these resource dependencies with a directed acyclic production graph describing the development process from granular purchasable

items to evaluable target compounds. Moreover, we develop several resource-efficient algorithms to address this problem. In particular, we develop resource-aware variants of Random Search heuristics and of Bayesian Optimization and analyze their performance in terms of anytime behavior. The experimental results were obtained from a real-world molecular optimization problem. Our results suggest that algorithms that encourage exploitation by reusing existing resources achieve satisfactory results while using fewer resources overall.

CCS CONCEPTS

• Theory of computation→Random search heuristics; • Mathematics of computing→Probabilistic algorithms.

KEYWORDS

molecular discovery, production costs, resource constraints, expensive optimization

items to evaluable target compounds. Moreover, we develop several resource-efficient algorithms to address this problem. In particular, we develop resource-aware variants of Random Search heuristics and of Bayesian Optimization and analyze their performance in terms of anytime behavior. The experimental results were obtained from a real-world molecular optimization problem. Our results suggest that algorithms that encourage exploitation by reusing existing resources achieve satisfactory results while using fewer resources overall.

CCS CONCEPTS

• Theory of computation→Random search heuristics; • Mathematics of computing→Probabilistic algorithms.

KEYWORDS

molecular discovery, production costs, resource constraints, expensive optimization

Original language | English |
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Title of host publication | GECCO '21: Proceedings of the Genetic and Evolutionary Computation Conference |

Publication status | Accepted/In press - 25 Mar 2022 |