EperLuo/PubChemQH

Introduction Welcome! This is the dataset used in the ICML'25 paper Efficient and Scalable Density Functional Theory Hamiltonian Prediction through Adaptive Sparsity and ICLR'24 paper Enhancing the Scalability and Applicability of Kohn-Sham Hamiltonian for Scalable Molecular Systems. For more details, please refer to the code repository. If you need to use the PubChem QH dataset, please cite these two articles. Citation @InProceedings{pmlr-v267-luo25l, title =… See the full description on the dataset page: https://huggingface.co/datasets/EperLuo/PubChemQH.

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