Assessing the Extrapolation Capability of Template-Free Retrosynthesis Models
<|reference_start|>Assessing the Extrapolation Capability of Template-Free Retrosynthesis Models: 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 is strikingly modest (< 1%). Furthermore, despite the capability of generating novel reactions, our investigation highlights a recurring issue where more than half of the novel reactions predicted by template-free models are chemically implausible. Consequently, we advocate for the future development of template-free models that integrate considerations of chemical feasibility when navigating unexplored regions of reaction space.<|reference_end|>
@article{chen2024assessing,
    title={Assessing the Extrapolation Capability of Template-Free Retrosynthesis
  Models},
    author={Shuan Chen and Yousung Jung},
    journal={arXiv preprint arXiv:2403.03960},
    year={2024},
    archivePrefix={arXiv},
    eprint={2403.03960},
    primaryClass={physics.chem-ph cs.LG}
}