Assessing the Extrapolation Capability of Template-Free Retrosynthesis Models

arXiv:2403.03960v1 Announce Type: cross
Abstract: Despite the acknowledged capability of template-free models in exploring unseen reaction spaces compared to template-based models for retrosynthesis prediction, their ability to venture beyond established boundaries remains relatively uncharted. In this study, we empirically assess the extrapolation capability of state-of-the-art template-free models by meticulously assembling an extensive set of out-of-distribution (OOD) reactions. Our findings demonstrate that while template-free models exhibit potential in predicting precursors with novel synthesis rules, their top-10 exact-match accuracy in OOD reactions …

abstract art arxiv beyond capability cs.lg free physics.chem-ph prediction spaces state study template type venture