Optimizing Molecules using Efficient Queries from Property Evaluations

Samuel Hoffman
Samuel Hoffman
Kahini Wadhawan
Kahini Wadhawan
被引用0|浏览7

摘要

Machine learning has shown potential for optimizing existing molecules with more desirable properties, a critical step towards accelerating new chemical discovery. In this work, we propose QMO, a generic query-based molecule optimization framework that exploits latent embeddings from a molecule autoencoder. QMO improves the desired prop...更多

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