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Deep Lead Optimization: Leveraging Generative AI for Structural Modification
Through this lens, de novo design can incorporate strategies from lead optimization to address the challenge of generating hard-to-synthesize molecules; inversely, lead optimization can benefit from the innovations in de novo design by approaching it as a task of generating molecules conditioned on certain substructures.
MetaRF: Differentiable Random Forest for Reaction Yield Prediction with a Few Trails
In high-throughput experimentation (HTE) datasets, the average yield of our methodology's top 10 high-yield reactions is relatively close to the results of ideal yield selection.
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