Author

Cristina Nevado

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Preprint Jul 2026

Sample Efficient Generative Optimization for Molecular Design

This work introduces Sample Efficient Generative Optimization (SEGO), a framework for Bayesian optimization on adaptively generated molecules, and attains state-of-the-art performance on the practical molecular optimization (PMO) benchmark using only one tenth of the oracle calls consumed by other methods.

S. Kopf, Cristina Nevado, P. Schwaller · 0 citations