AINeutralarXiv – CS AI · 5h ago6/10
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RETROSPECT: RETROsynthesis via Sequential Prediction, and Chemically Transformed-ranking
RETROSPECT introduces a modular retrosynthesis system combining a Transformer-based proposal model with LambdaMART reranking to improve chemical synthesis prediction. The system achieves 55% top-1 accuracy on USPTO-50K benchmarks, demonstrating that decomposing retrosynthesis into proposal generation and learned selection improves both ranking quality and candidate diversity.