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.
Conversations for this repository live on Hugging Face.
CoolFace shows imported repositories read-only. Posting into someone else’s repository from here would need an authorised integration and the account holder’s consent, so the link goes to the source instead.
Open discussions on Hugging Face