RETROsynthesis
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Related Articles from SNS
When Single Answer Is Not Enough: Rethinking Single-Step Retrosynthesis Benchmarks for LLMs
Announce Type: replace Abstract: Recent progress has expanded the use of large language models (LLMs) in drug discovery, including synthesis planning. However, objective evaluation of retrosynthesis performance remains limited. Existing benchmarks and metrics typically rely on published synthetic procedures and Top-K accuracy based on single ground-truth, which does not capture the open-ended nature of real-world synthesis planning.
RETROSPECT: RETROsynthesis via Sequential Prediction, and Chemically Transformed-ranking
Announce Type: new Abstract: Single-step retrosynthesis needs both accurate first-ranked suggestions and candidate lists that are rich enough for downstream selection. We study this as a proposal-selection decomposition. Our system, RETROSPECT, combines a single Transformer proposal model, which we call the ChemAlign Transformer, with a LambdaMART reranker over structural, reaction-template, upstream-score, and optional DFT-derived descriptors.
RetroReasoner: A Reasoning LLM for Strategic Retrosynthesis Prediction
Announce Type: replace Abstract: Retrosynthesis prediction aims to identify reactants that can synthesize a given product molecule. Although molecular large language models (LLMs) have recently shown promising results, most existing methods either generate reactants directly or provide only generic product-level analysis, without explicitly reasoning about bond-disconnection strategies that justify specific reactant choices.
Q&A: Are plants the key to solving energy and food crises worldwide?
Q&A: Are plants the key to solving energy and food crises worldwide? Lisa Lock Scientific Editor Andrew Zinin Lead Editor Changing market conditions are increasing the need for cost-effective ways to produce biorenewable chemicals, biofuels and materials that can serve as alternatives to oil-based products. According to Costas Maranas, Robert V. and Gloria H. Waltemeyer Chair and Donald B. Broughton Professor of Chemical Engineering at Penn State, solutions to these problems could come from...