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DASH Properties: Estimating Atomic and Molecular Properties from a Dynamic Attention-Based Substructure Hierarchy

By Marc Lehner and others at
LogoETH Zurich
Recently, we presented a method to assign atomic partial charges based on the DASH tree (dynamic attention-based substructure hierarchy) with high efficiency and quantum mechanical (QM) like accuracy. Additionally, the approach can be considered “rule based” – where the rules are derived from the attention values of a graph neural... Show more
June 11, 2024
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DASH Properties: Estimating Atomic and Molecular Properties from a Dynamic Attention-Based Substructure Hierarchy
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