--- a
+++ b/configs/crossdock_ca_cond.yml
@@ -0,0 +1,62 @@
+run_name: 'SE3-cond-CA'
+logdir: '/path/to/logdir'
+wandb_params:
+  mode: 'online'  # disabled, offline, online
+  entity: 'my_username'
+dataset: 'crossdock'
+datadir: '/path/to/processed_crossdock_noH_ca_only'
+enable_progress_bar: True
+num_sanity_val_steps: 0
+
+mode: 'pocket_conditioning'  # joint, pocket_conditioning
+pocket_representation: 'CA'  # CA, full-atom
+batch_size: 96
+lr: 1.0e-3
+noise_factor: 1.0
+n_epochs: 1000
+num_workers: 0
+gpus: 4
+clip_grad: True
+augment_rotation: False
+augment_noise: 0
+accumulate_grad_batches: 1
+
+auxiliary_loss: False
+loss_params:
+  max_weight: 0.001
+  schedule: 'linear'
+  clamp_lj: 3.0
+
+egnn_params:
+  device: 'cuda'
+  edge_cutoff_ligand: null
+  edge_cutoff_pocket: 5.0
+  edge_cutoff_interaction: 5.0
+  reflection_equivariant: False
+  joint_nf: 128
+  hidden_nf: 256
+  n_layers: 6
+  attention: True
+  tanh: True
+  norm_constant: 1
+  inv_sublayers: 1
+  sin_embedding: False
+  aggregation_method: 'sum'
+  normalization_factor: 100 #1  # used if aggregation_method='sum'
+
+diffusion_params:
+  diffusion_steps: 500
+  diffusion_noise_schedule: 'polynomial_2'  # learned, cosine
+  diffusion_noise_precision: 5.0e-4
+  diffusion_loss_type: 'l2'  # vlb, l2
+  normalize_factors: [1, 1]  #[10, 4]  # [x, h]
+
+eval_epochs: 50
+visualize_sample_epoch: 50
+visualize_chain_epoch: 50
+eval_params:
+  n_eval_samples: 100
+  eval_batch_size: 100
+  smiles_file: '/path/to/train_smiles.npy'
+  n_visualize_samples: 5
+  keep_frames: 100
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