DynamicEmbedding/EmbeddingExtractor/data/config_example.json at main · GuptaVishu2002/DynamicEmbedding · GitHub

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{
    "version": "112bbedebdaecf59fb18e11c929080fb2f358246",
    "dataset": "user_data",
    "source_model": null,
    "target": "target",
    "atom_features": "cgcnn",
    "neighbor_strategy": "k-nearest",
    "id_tag": "jid",
    "random_seed": 123,
    "classification_threshold": null,
    "n_val": null,
    "n_test": null,
    "n_train": null,
    "train_ratio": 0.80,
    "val_ratio": 0.10,
    "test_ratio": 0.10,
    "target_multiplication_factor": null,
    "epochs": 300,
    "batch_size": 64,
    "weight_decay": 1e-05,
    "learning_rate": 0.001,
    "filename": "sample",
    "warmup_steps": 2000,
    "criterion": "mse",
    "optimizer": "adamw",
    "scheduler": "onecycle",
    "pin_memory": false,
    "save_dataloader": false,
    "write_checkpoint": true,
    "write_predictions": true,
    "store_outputs": true,
    "progress": true,
    "log_tensorboard": false,
    "standard_scalar_and_pca": false,
    "use_canonize": true,
    "num_workers": 0,
    "cutoff": 8.0,
    "max_neighbors": 12,
    "keep_data_order": false,
    "model": {
        "name": "alignn",
        "alignn_layers": 4,
        "gcn_layers": 4,
        "atom_input_features": 92,
        "edge_input_features": 80,
        "triplet_input_features": 40,
        "embedding_features": 64,
        "hidden_features": 256,
        "output_features": 1,
        "link": "identity",
        "zero_inflated": false,
        "classification": false
    }
}