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Gold medal solution to Kaggle competition (https://www.kaggle.com/competitions/champs-scalar-coupling/discussion/106288) Solution write-up (https://www.kaggle.com/competitions/champs-scalar-coupling/discussion/106288)

Name		Name	Last commit message	Last commit date
Latest commit History 104 Commits
0804_get_intermediate_output.ipynb		0804_get_intermediate_output.ipynb
CNN.py		CNN.py
CNN_kfold_2JHN.ipynb		CNN_kfold_2JHN.ipynb
CombinePredictions.ipynb		CombinePredictions.ipynb
CombinePredictions_top1.ipynb		CombinePredictions_top1.ipynb
CombinePredictions_topK.ipynb		CombinePredictions_topK.ipynb
CombinePredictions_topK_compare-Copy1.ipynb		CombinePredictions_topK_compare-Copy1.ipynb
CombinePredictions_topK_compare.ipynb		CombinePredictions_topK_compare.ipynb
EDA_5folds.ipynb		EDA_5folds.ipynb
GNN-old.ipynb		GNN-old.ipynb
GNN.ipynb		GNN.ipynb
GNN_Dense.ipynb		GNN_Dense.ipynb
GNN_MetaLayer.ipynb		GNN_MetaLayer.ipynb
GNN_byType_5fold.ipynb		GNN_byType_5fold.ipynb
GNN_byType_5fold_0728.ipynb		GNN_byType_5fold_0728.ipynb
GNN_byType_5fold_0730.ipynb		GNN_byType_5fold_0730.ipynb
GNN_byType_5fold_template.ipynb		GNN_byType_5fold_template.ipynb
GNN_edge.ipynb		GNN_edge.ipynb
GNN_edge_5fold_0727.ipynb		GNN_edge_5fold_0727.ipynb
GNN_edge_5fold_0727_pseudoLabel.ipynb		GNN_edge_5fold_0727_pseudoLabel.ipynb
GNN_edge_5fold_0729.ipynb		GNN_edge_5fold_0729.ipynb
GNN_edge_5fold_0730.ipynb		GNN_edge_5fold_0730.ipynb
GNN_edge_5fold_0804.ipynb		GNN_edge_5fold_0804.ipynb
GNN_edge_5fold_0804_SchNet.ipynb		GNN_edge_5fold_0804_SchNet.ipynb
GNN_edge_5fold_0810.ipynb		GNN_edge_5fold_0810.ipynb
GNN_edge_5fold_0810_QM9.ipynb		GNN_edge_5fold_0810_QM9.ipynb
GNN_edge_5fold_0811.ipynb		GNN_edge_5fold_0811.ipynb
GNN_edge_5fold_0813.ipynb		GNN_edge_5fold_0813.ipynb
GNN_edge_5fold_0818_IntTypes.ipynb		GNN_edge_5fold_0818_IntTypes.ipynb
GNN_edge_5fold_0819_IntTypes2.ipynb		GNN_edge_5fold_0819_IntTypes2.ipynb
GNN_edge_5fold_fc.ipynb		GNN_edge_5fold_fc.ipynb
GNN_edge_ACSF_MultiHead.ipynb		GNN_edge_ACSF_MultiHead.ipynb
GNN_edge_PCA-Copy1.ipynb		GNN_edge_PCA-Copy1.ipynb
GNN_edge_PCA.ipynb		GNN_edge_PCA.ipynb
GNN_edge_PCA_5fold.ipynb		GNN_edge_PCA_5fold.ipynb
GNN_edge_PCA_MAE.ipynb		GNN_edge_PCA_MAE.ipynb
GNN_edge_PCA_SOAP.ipynb		GNN_edge_PCA_SOAP.ipynb
GNN_edge_PCA_SOAP_MultiHead.ipynb		GNN_edge_PCA_SOAP_MultiHead.ipynb
GNN_edge_PCA_benchmark.ipynb		GNN_edge_PCA_benchmark.ipynb
GNN_edge_PCA_interleave.ipynb		GNN_edge_PCA_interleave.ipynb
GNN_edge_SimplyInteraction.ipynb		GNN_edge_SimplyInteraction.ipynb
GNN_edge_atomInfo.ipynb		GNN_edge_atomInfo.ipynb
GNN_edge_wACSF.ipynb		GNN_edge_wACSF.ipynb
GNN_hyper1.ipynb		GNN_hyper1.ipynb
GNN_hyper1_old.ipynb		GNN_hyper1_old.ipynb
GNN_hyper2.ipynb		GNN_hyper2.ipynb
GNN_hyper2_old.ipynb		GNN_hyper2_old.ipynb
GNN_hyper3.ipynb		GNN_hyper3.ipynb
GNN_hyper3_debug.ipynb		GNN_hyper3_debug.ipynb
GNN_int.ipynb		GNN_int.ipynb
GNN_int_logloss.ipynb		GNN_int_logloss.ipynb
GNN_int_logloss_2Edges.ipynb		GNN_int_logloss_2Edges.ipynb
GNN_int_logloss_2Edges_ACSF.ipynb		GNN_int_logloss_2Edges_ACSF.ipynb
GNN_int_logloss_2Edges_ACSF2.ipynb		GNN_int_logloss_2Edges_ACSF2.ipynb
GNN_int_logloss_2Edges_ACSF_IntHead.ipynb		GNN_int_logloss_2Edges_ACSF_IntHead.ipynb
GNN_int_logloss_2Edges_ACSF_PCA.ipynb		GNN_int_logloss_2Edges_ACSF_PCA.ipynb
GNN_int_logloss_2Edges_ACSF_Pool.ipynb		GNN_int_logloss_2Edges_ACSF_Pool.ipynb
GNN_int_logloss_2Edges_ACSF_Set2Set.ipynb		GNN_int_logloss_2Edges_ACSF_Set2Set.ipynb
GNN_int_logloss_2Edges_ACSF_SwapHead.ipynb		GNN_int_logloss_2Edges_ACSF_SwapHead.ipynb
GNN_int_logloss_2Edges_ACSF_attention.ipynb		GNN_int_logloss_2Edges_ACSF_attention.ipynb
GNN_int_logloss_2Edges_ACSF_attention2.ipynb		GNN_int_logloss_2Edges_ACSF_attention2.ipynb
GNN_int_logloss_couplingEdge.ipynb		GNN_int_logloss_couplingEdge.ipynb
GNN_noEdge_5fold_0808-Copy1.ipynb		GNN_noEdge_5fold_0808-Copy1.ipynb
GNN_noEdge_5fold_0808.ipynb		GNN_noEdge_5fold_0808.ipynb
GNN_noEdge_5fold_0809.ipynb		GNN_noEdge_5fold_0809.ipynb
GNN_noEdge_5fold_0812.ipynb		GNN_noEdge_5fold_0812.ipynb
GNN_refactor_NNConv_SimpleHead.ipynb		GNN_refactor_NNConv_SimpleHead.ipynb
GNN_refactor_NNConv_cat3Head-Copy1.ipynb		GNN_refactor_NNConv_cat3Head-Copy1.ipynb
GNN_refactor_NNConv_cat3Head.ipynb		GNN_refactor_NNConv_cat3Head.ipynb
GNN_refactor_NNConv_swapHead.ipynb		GNN_refactor_NNConv_swapHead.ipynb
GNN_refactor_schnet_cat3Head.ipynb		GNN_refactor_schnet_cat3Head.ipynb
GNN_refactor_template.ipynb		GNN_refactor_template.ipynb
GNN_stacking_0815.ipynb		GNN_stacking_0815.ipynb
GNN_stacking_0815_wNodeInfo.ipynb		GNN_stacking_0815_wNodeInfo.ipynb
Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals.pdf		Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals.pdf
Model_I_0820_int.ipynb		Model_I_0820_int.ipynb
Neural Message Passing for Quantum Chemistry.pdf		Neural Message Passing for Quantum Chemistry.pdf
Neural Message Passing with Edge Updates.pdf		Neural Message Passing with Edge Updates.pdf
QM9.ipynb		QM9.ipynb
QM9_mol_data.ipynb		QM9_mol_data.ipynb
README.md		README.md
Relational Inductive Biases, Deep Learning, and Graph Networks.pdf		Relational Inductive Biases, Deep Learning, and Graph Networks.pdf
SchNetPack.py		SchNetPack.py
Weighted Atom-Centered Symmetry Functions as Descriptors.pdf		Weighted Atom-Centered Symmetry Functions as Descriptors.pdf
attention.py		attention.py
attention_edge.ipynb		attention_edge.ipynb
attention_edge2.ipynb		attention_edge2.ipynb
attention_mol.ipynb		attention_mol.ipynb
cnn-on-1jhn-2d-images.ipynb		cnn-on-1jhn-2d-images.ipynb
cnn-on-1jhn-2d-images_ZW.ipynb		cnn-on-1jhn-2d-images_ZW.ipynb
cnn-on-2jhn-2d-images-.ipynb		cnn-on-2jhn-2d-images-.ipynb
creating-bond-centered-2d-images.ipynb		creating-bond-centered-2d-images.ipynb
data.ipynb		data.ipynb
data_ACSF.ipynb		data_ACSF.ipynb
data_ACSF_PCA.ipynb		data_ACSF_PCA.ipynb
data_ACSF_expand.ipynb		data_ACSF_expand.ipynb
data_ACSF_expand_refactor.ipynb		data_ACSF_expand_refactor.ipynb
data_ACSF_refactor.ipynb		data_ACSF_refactor.ipynb
data_ACSF_tunePara.ipynb		data_ACSF_tunePara.ipynb
data_Raw.ipynb		data_Raw.ipynb

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