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{
"model_type": "djmgnn",
"architecture": "Dense Jump Multi-Graph Neural Network",
"task": "molecular_property_prediction",
"framework": "pytorch",
"library_name": "moml",
"hidden_dim": 128,
"n_blocks": 3,
"layers_per_block": 6,
"in_node_dim": 11,
"in_edge_dim": 0,
"node_output_dims": 3,
"graph_output_dims": 19,
"energy_output_dims": 1,
"jk_mode": "cat",
"dropout": 0.2,
"use_supernode": true,
"use_rbf": true,
"rbf_K": 32,
"training": {
"epochs": 100,
"batch_size": 32,
"learning_rate": 0.001,
"optimizer": "Adam",
"early_stopping": true,
"patience": 10,
"validation_split": 0.2
},
"checkpoint_path": "checkpoints/checkpoint_step_20.pt",
"model_name": "djmgnn-base",
"license": "mit",
"tags": [
"molecular-property-prediction",
"graph-neural-network",
"chemistry",
"pytorch"
],
"datasets": [
"qm9",
"spice",
"pfas"
],
"metrics": [
"mse",
"mae"
],
"pipeline_tag": "graph-ml"
} |