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PredictingGroundState

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Quantum chemistry ground state predictor using a custom-built GraphNN

ai graph-neural-networks molecular-simulation quantum-chemistry

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Name		Name	Last commit message	Last commit date
Data		Data
DataGraphs		DataGraphs
SavedModels		SavedModels
.gitignore		.gitignore
LICENSE		LICENSE
README.md		README.md
build_data.ipynb		build_data.ipynb
dataset-E-E0.csv		dataset-E-E0.csv
dataset.ipynb		dataset.ipynb
graphize_data.ipynb		graphize_data.ipynb
hw8.ipynb		hw8.ipynb
model.ipynb		model.ipynb
train.ipynb		train.ipynb

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PredictingGroundState

Predicting the ground state given a molecular formula

About

Quantum chemistry ground state predictor using a custom-built GraphNN

ai graph-neural-networks molecular-simulation quantum-chemistry

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