#retrosynthesis News & Analysis

3 articles tagged with #retrosynthesis. AI-curated summaries with sentiment analysis and key takeaways from 50+ sources.

3 articles

AINeutralarXiv – CS AI · Jun 86/10

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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.

AIBullisharXiv – CS AI · Jun 26/10

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When Single Answer Is Not Enough: Rethinking Single-Step Retrosynthesis Benchmarks for LLMs

Researchers propose a new benchmarking framework for evaluating large language models in retrosynthesis planning, introducing ChemCensor—a metric prioritizing chemical plausibility over exact-match accuracy—and CREED, a dataset of millions of validated reaction records that improves model performance beyond existing LLM baselines.

AINeutralarXiv – CS AI · May 116/10

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From Feasible to Practical: Pareto-Optimal Synthesis Planning

Researchers introduce MORetro*, a multi-objective optimization algorithm for computer-aided synthesis planning that generates Pareto-optimal routes balancing cost, sustainability, toxicity, and yield. This approach moves beyond single-route solutions to provide chemists with practical trade-off alternatives aligned with real-world industrial decision-making.