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HydraGNN_Predictive_GFM_2024

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HydraGNN_Predictive_GFM_2024
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{
    "Verbosity": {
        "level": 2
    },
    "NeuralNetwork": {
        "Architecture": {
            "model_type": "EGNN",
            "equivariance": true,
            "radius": 5,
            "max_neighbours": 20,
            "num_gaussians": 50,
            "envelope_exponent": 5,
            "int_emb_size": 64,
            "basis_emb_size": 8,
            "out_emb_size": 128,
            "num_after_skip": 2,
            "num_before_skip": 1,
            "num_radial": 6,
            "num_spherical": 7,
            "num_filters": 126,
            "edge_features": [
                "length"
            ],
            "hidden_dim": 364,
            "num_conv_layers": 4,
            "output_heads": {
                "graph": {
                    "num_sharedlayers": 2,
                    "dim_sharedlayers": 50,
                    "num_headlayers": 3,
                    "dim_headlayers": [
                        913,
                        913,
                        913
                    ]
                },
                "node": {
                    "num_headlayers": 3,
                    "dim_headlayers": [
                        913,
                        913,
                        913
                    ],
                    "type": "mlp"
                }
            },
            "task_weights": [
                1,
                100
            ],
            "output_dim": [
                1,
                3
            ],
            "output_type": [
                "graph",
                "node"
            ],
            "num_nodes": 24,
            "input_dim": 4,
            "pna_deg": null,
            "edge_dim": 1,
            "freeze_conv_layers": false,
            "initial_bias": null,
            "activation_function": "relu",
            "SyncBatchNorm": false
        },
        "Variables_of_interest": {
            "input_node_features": [
                0,
                1,
                2,
                3
            ],
            "output_names": [
                "energy",
                "forces"
            ],
            "output_index": [
                0,
                2
            ],
            "output_dim": [
                1,
                3
            ],
            "type": [
                "graph",
                "node"
            ],
            "graph_feature_names": [
                "energy"
            ],
            "graph_feature_dims": [
                1
            ],
            "node_feature_names": [
                "atomic_number",
                "cartesian_coordinates",
                "forces"
            ],
            "node_feature_dims": [
                1,
                3,
                3
            ],
            "denormalize_output": false
        },
        "Training": {
            "num_epoch": 10000,
            "EarlyStopping": true,
            "perc_train": 0.9,
            "loss_function_type": "mae",
            "batch_size": 19,
            "continue": 0,
            "Optimizer": {
                "type": "AdamW",
                "learning_rate": 0.001
            },
            "conv_checkpointing": false,
            "patience": 10,
            "Checkpoint": true,
            "checkpoint_warmup": 1
        }
    },
    "Visualization": {
        "plot_init_solution": true,
        "plot_hist_solution": false,
        "create_plots": true
    }
}