pyVSPN

This was an attempt at augmenting chemical-bonding-graph-based GNNs with spatial information derived from crystalline pore structure in MOFs.

Someone else ended up doing it better--such is life.

Name		Name	Last commit message	Last commit date
Latest commit History 90 Commits
tuning/0.01-1-1-2		tuning/0.01-1-1-2
.gitignore		.gitignore
README.md		README.md
argument_parsing.py		argument_parsing.py
data_handling.py		data_handling.py
data_stats.py		data_stats.py
heatmap_1.png		heatmap_1.png
heatmap_10.png		heatmap_10.png
heatmap_11.png		heatmap_11.png
heatmap_12.png		heatmap_12.png
heatmap_13.png		heatmap_13.png
heatmap_14.png		heatmap_14.png
heatmap_15.png		heatmap_15.png
heatmap_16.png		heatmap_16.png
heatmap_2.png		heatmap_2.png
heatmap_3.png		heatmap_3.png
heatmap_4.png		heatmap_4.png
heatmap_5.png		heatmap_5.png
heatmap_6.png		heatmap_6.png
heatmap_7.png		heatmap_7.png
heatmap_8.png		heatmap_8.png
heatmap_9.png		heatmap_9.png
helper_functions.py		helper_functions.py
input_layer_dist.py		input_layer_dist.py
main.py		main.py
model_definition.py		model_definition.py
model_evaluation.py		model_evaluation.py
model_training.py		model_training.py
node_counts.pkl		node_counts.pkl
node_counts.png		node_counts.png
preview.py		preview.py
run_experiments.sh		run_experiments.sh
run_input_layer_dist.sh		run_input_layer_dist.sh
run_training.sh		run_training.sh

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