MolLIBRA: Genetic Molecular Optimization with Multi-Fingerprint Surrogates and Text-Molecule Aligned Critic

Masahi Okada, Kazuki Sakai, Hiroaki Yoshida +2

We study sample-efficient molecular optimization under a limited budget of oracle evaluations. We propose MolLIBRA (MultimOdaLity and Language Integrated Bayesian and evolutionaRy…