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workdir/big_score_model_sanyueqi_with_time/ema_inference_epoch314_model.pt

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workdir/big_score_model_sanyueqi_with_time/model_parameters.yml

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+affinity_weight: 0.01
+all_atoms: false
+atom_max_neighbors: 8
+atom_radius: 5
+batch_size: 40
+c_alpha_max_neighbors: 24
+cache_path: data/cache
+config: null
+cross_distance_embed_dim: 32
+cross_max_distance: 80
+cudnn_benchmark: true
+data_dir: data/PDBBind_af2_aligned/
+distance_embed_dim: 32
+dropout: 0.1
+dynamic_max_cross: true
+ema_rate: 0.999
+embedding_scale: 1000
+embedding_type: sinusoidal
+esm_embeddings_path: data/esm2_3billion_embeddings.pt
+finetune_freq: null
+inference_earlystop_goal: max
+inference_earlystop_metric: valinf_rmsds_lt2
+inference_steps: 20
+info_path: data/PDBBind_af2_aligned.csv
+lddt_weight: 0.99
+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: 800
+no_batch_norm: false
+no_torsion: false
+ns: 72
+num_conformers: 1
+num_conv_layers: 6
+num_dataloader_workers: 1
+num_finetune_complexes: 500
+num_inference_complexes: 500
+num_workers: 1
+nv: 12
+only_test: false
+pin_memory: true
+project: difdock_train
+receptor_radius: 15.0
+remove_hs: true
+res_chi_sigma_max: 1
+res_chi_sigma_min: 0.01
+res_chi_weight: 0.33
+res_rot_sigma_max: 1
+res_rot_sigma_min: 0.01
+res_rot_weight: 0.33
+res_tr_sigma_max: 1
+res_tr_sigma_min: 0.01
+res_tr_weight: 0.33
+restart_dir: null
+restart_lr: null
+rot_sigma_max: 1.55
+rot_sigma_min: 0.03
+rot_weight: 0.33
+run_name: big_score_model_sanyueqi_with_time
+sample_batch_size: 16
+scale_by_sigma: true
+scheduler: plateau
+scheduler_patience: 30
+sigma_embed_dim: 32
+split_test: data/splits/timesplit_test
+split_train: data/splits/timesplit_no_lig_overlap_train
+split_val: data/splits/timesplit_test
+test_sigma_intervals: true
+tor_sigma_max: 3.14
+tor_sigma_min: 0.0314
+tor_weight: 0.33
+tr_sigma_max: 19.0
+tr_sigma_min: 0.1
+tr_weight: 0.33
+use_ema: true
+use_second_order_repr: false
+val_inference_freq: 5
+w_decay: 0.0
+wandb: false

workdir/big_score_model_sanyueqi_with_time/pro_ema_inference_epoch138_model.pt

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