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  Advancing molecular machine learning representations with stereoelectronics-infused molecular graphs 相关领域
计算机科学
医学
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Abstract Molecular representation is a critical element in our understanding of the physical world and the foundation for modermolecular machine learning. Previous molecular machine learning models have used strings, fingerprints, global featuresand simple molecular graphs that are inherently information-sparse representations. However, as the complexity ofprediction tasks increases, the molecular representation needs to encode higher fidelity information. |
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(2025-6-4)
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