Intrinsic Dimensionality of Molecular Properties
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资源简介：
This dataset contains molecular information used for generating 3D geometries and building second-order Taylor models based on DFT-optimized structures. It includes raw SMILES data, unoptimized and optimized Cartesian coordinates, and stencils prepared for constructing multidimensional polynomial derivatives.
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Zenodo创建时间：
2025-10-08
