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score_model/model_parameters.yml

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+all_atoms: true
+atom_max_neighbors: 8
+atom_radius: 5
+batch_size: 8
+c_alpha_max_neighbors: 24
+cache_path: data/cache
+config: null
+cross_distance_embed_dim: 64
+cross_max_distance: 80
+cudnn_benchmark: true
+data_dir: data/zincbind_cleaned_processed
+distance_embed_dim: 64
+dropout: 0.1
+dynamic_max_cross: true
+ema_rate: 0.999
+embedding_scale: 1000
+embedding_type: sinusoidal
+esm_embeddings_path: data/embeddings_output_cleaned
+inference_earlystop_goal: max
+inference_earlystop_metric: valinf_rmsds_lt2
+inference_steps: 20
+limit_complexes: 0
+log_dir: workdir
+lr: 0.001
+matching_maxiter: 20
+matching_popsize: 20
+max_lig_size: null
+max_radius: 5.0
+n_epochs: 500
+no_batch_norm: false
+ns: 40
+num_conformers: 1
+num_conv_layers: 3
+num_dataloader_workers: 2
+num_inference_complexes: 500
+num_workers: 2
+nv: 4
+pin_memory: false
+project: difdock_train
+receptor_radius: 15.0
+remove_hs: true
+restart_dir: null
+restart_lr: null
+run_name: large_all_atoms_model
+scale_by_sigma: true
+scheduler: plateau
+scheduler_patience: 100
+sigma_embed_dim: 64
+split_test: data/splits/test_metal3d.txt
+split_train: data/splits/train.txt
+split_val: data/splits/val.txt
+test_sigma_intervals: true
+tr_sigma_max: 20.0
+tr_sigma_min: 0.1
+tr_weight: 1
+train_inference_freq: null
+use_ema: true
+use_second_order_repr: false
+val_inference_freq: 20
+w_decay: 0.0
+wandb: true