mirror of
https://github.com/gcorso/DiffDock.git
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86 lines
1.9 KiB
YAML
86 lines
1.9 KiB
YAML
all_atoms: true
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atom_max_neighbors: 8
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atom_radius: 5
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balance: false
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batch_size: 16
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best_model_save_frequency: 5
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c_alpha_max_neighbors: 24
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cache_creation_id: 1
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cache_ids_to_combine:
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- '1'
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- '2'
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- '3'
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- '4'
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cache_path: data/cache
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ckpt: best_model.pt
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confidence_dropout: 0.0
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confidence_loss_weigth: 1
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confidence_no_batchnorm: false
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confidence_weight: 0.33
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config: null
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cross_distance_embed_dim: 32
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cross_max_distance: 80
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data_dir: data/PDBBind_processed/
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distance_embed_dim: 32
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dropout: 0.1
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dynamic_max_cross: true
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embedding_scale: 10000
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embedding_type: sinusoidal
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esm_embeddings_path: data/esm2_3billion_embeddings.pt
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high_confidence_threshold: 5.0
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include_confidence_prediction: false
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inference_steps: 20
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limit_complexes: 0
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lm_embeddings_path: null
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log_dir: workdir
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lr: 0.0003
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main_metric: loss
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main_metric_goal: min
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matching_maxiter: 20
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matching_popsize: 20
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max_lig_size: null
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max_radius: 5.0
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model_save_frequency: 0
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n_epochs: 100
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no_batch_norm: false
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no_torsion: false
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ns: 24
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num_conformers: 1
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num_conv_layers: 5
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num_workers: 1
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nv: 6
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original_model_dir: workdir/temp_restart_ema_ESM2emb_tr34
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project: diffdock_confidence
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receptor_radius: 15.0
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remove_hs: true
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restart_dir: null
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rmsd_classification_cutoff:
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- 2.0
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rmsd_prediction: false
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rot_sigma_max: 1.55
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rot_sigma_min: 0.03
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rot_weight: 0.33
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run_name: confidencetrain_samples28_FILTERFROM_ema_ESM2emb_tr34
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samples_per_complex: 7
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scale_by_sigma: true
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scheduler: plateau
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scheduler_patience: 50
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sigma_embed_dim: 32
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split_test: data/splits/timesplit_test
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split_train: data/splits/timesplit_no_lig_overlap_train
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split_val: data/splits/timesplit_no_lig_overlap_val
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tor_sigma_max: 3.14
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tor_sigma_min: 0.0314
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tor_sigma_schedule: expbeta
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tor_weight: 0.33
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tr_only_confidence: true
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tr_sigma_max: 34.0
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tr_sigma_min: 0.1
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tr_weight: 0.33
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train_sampling: linear
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transfer_weights: false
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use_original_model_cache: false
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use_second_order_repr: false
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w_decay: 0.0
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wandb: true
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