Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization
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Updated
Feb 23, 2024 - Python
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molecular-property
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Codes for "Property-Aware Relation Networks for Few-shot Molecular Property Prediction (NeurIPS 2021)".
drug-discovery
one-shot-learning
meta-learning
few-shot-learning
molecular-property
graph-structure-learning
molecular-representation-learning
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Feb 22, 2022 - Python
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