Beam Enumeration: Probabilistic Explainability For Sample Efficient Self-conditioned Molecular Design

arXiv:2309.13957v2 Announce Type: replace-cross
Abstract: Generative molecular design has moved from proof-of-concept to real-world applicability, as marked by the surge in very recent papers reporting experimental validation. Key challenges in explainability and sample efficiency present opportunities to enhance generative design to directly optimize expensive high-fidelity oracles and provide actionable insights to domain experts. Here, we propose Beam Enumeration to exhaustively enumerate the most probable sub-sequences from language-based molecular generative models and show that molecular substructures can be extracted. When coupled …

abstract arxiv challenges concept cs.lg design efficiency experimental explainability fidelity generative generative design insights key opportunities papers proof-of-concept q-bio.bm reporting sample type validation world