CLIO agent applies calibrated deference in closed-loop AORFB negolyte design, achieving 90 mV redox potential gain with restored reversibility after hypothesis-driven redesign from phosphonate to sulfonate.
arXiv preprint arXiv:2412.05269 , year=
2 Pith papers cite this work. Polarity classification is still indexing.
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RETROSPECT reports 55.00% top-1 and 86.18% top-10 accuracy on USPTO-50K with a ChemAlign Transformer plus LambdaMART reranker reaching 59.4% top-1 on candidate pools using proposal scores and template statistics.
citing papers explorer
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Closed-Loop Molecular Design with Calibrated Deference
CLIO agent applies calibrated deference in closed-loop AORFB negolyte design, achieving 90 mV redox potential gain with restored reversibility after hypothesis-driven redesign from phosphonate to sulfonate.
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RETROSPECT: RETROsynthesis via Sequential Prediction, and Chemically Transformed-ranking
RETROSPECT reports 55.00% top-1 and 86.18% top-10 accuracy on USPTO-50K with a ChemAlign Transformer plus LambdaMART reranker reaching 59.4% top-1 on candidate pools using proposal scores and template statistics.