Margin-calibrated classifier guidance via Sequence Completion Ranking raises multi-step retrosynthesis solve rates from 16.8% to 95.3% on USPTO-190 and unlocks previously unsolvable targets.
PaRoutes: towards a framework for benchmarking retrosynthesis route predictions , volume =
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Margin-calibrated Classifier Guidance for Property-driven Synthesis Planning
Margin-calibrated classifier guidance via Sequence Completion Ranking raises multi-step retrosynthesis solve rates from 16.8% to 95.3% on USPTO-190 and unlocks previously unsolvable targets.