update duration

app.py

@@ -7,7 +7,7 @@ from gradio_cofoldinginput import CofoldingInput
 
 import os
 
-@spaces.GPU
+@spaces.GPU(duration=300)
 def predict(jobname, inputs, recycling_steps, sampling_steps, diffusion_samples):
 
     os.system("boltz predict ligand.fasta")

boltz_results_ligand/lightning_logs/version_0/hparams.yaml

@@ -0,0 +1,107 @@
+atom_s: 128
+atom_z: 16
+token_s: 384
+token_z: 128
+num_bins: 64
+training_args:
+  recycling_steps: 3
+  sampling_steps: 20
+  diffusion_multiplicity: 16
+  diffusion_samples: 2
+  confidence_loss_weight: 0.0001
+  diffusion_loss_weight: 4.0
+  distogram_loss_weight: 0.03
+  adam_beta_1: 0.9
+  adam_beta_2: 0.95
+  adam_eps: 1.0e-08
+  lr_scheduler: af3
+  base_lr: 0.0
+  max_lr: 0.0018
+  lr_warmup_no_steps: 1000
+  lr_start_decay_after_n_steps: 50000
+  lr_decay_every_n_steps: 50000
+  lr_decay_factor: 0.95
+validation_args:
+  recycling_steps: 3
+  sampling_steps: 200
+  diffusion_samples: 5
+  symmetry_correction: true
+embedder_args:
+  atom_encoder_depth: 3
+  atom_encoder_heads: 4
+msa_args:
+  msa_s: 64
+  msa_blocks: 4
+  msa_dropout: 0.15
+  z_dropout: 0.25
+  pairwise_head_width: 32
+  pairwise_num_heads: 4
+  postpone_outer_product: true
+  activation_checkpointing: true
+  offload_to_cpu: false
+pairformer_args:
+  num_blocks: 48
+  num_heads: 16
+  dropout: 0.25
+  post_layer_norm: false
+  activation_checkpointing: true
+  offload_to_cpu: false
+score_model_args:
+  sigma_data: 16
+  dim_fourier: 256
+  atom_encoder_depth: 3
+  atom_encoder_heads: 4
+  token_transformer_depth: 24
+  token_transformer_heads: 16
+  atom_decoder_depth: 3
+  atom_decoder_heads: 4
+  conditioning_transition_layers: 2
+  activation_checkpointing: true
+  offload_to_cpu: false
+diffusion_process_args:
+  gamma_0: 0.605
+  gamma_min: 1.107
+  noise_scale: 0.901
+  rho: 8
+  step_scale: 1.638
+  sigma_min: 0.0004
+  sigma_max: 160.0
+  sigma_data: 16.0
+  P_mean: -1.2
+  P_std: 1.5
+  coordinate_augmentation: true
+  alignment_reverse_diff: true
+  synchronize_sigmas: true
+  use_inference_model_cache: true
+diffusion_loss_args:
+  add_smooth_lddt_loss: true
+  nucleotide_loss_weight: 5.0
+  ligand_loss_weight: 10.0
+confidence_model_args:
+  num_dist_bins: 64
+  num_plddt_bins: 50
+  num_pde_bins: 64
+  num_pae_bins: 64
+  max_dist: 22
+atom_feature_dim: 389
+confidence_prediction: false
+confidence_imitate_trunk: false
+alpha_pae: 0.0
+structure_prediction_training: true
+atoms_per_window_queries: 32
+atoms_per_window_keys: 128
+compile_pairformer: false
+compile_structure: false
+compile_confidence: false
+nucleotide_rmsd_weight: 5.0
+ligand_rmsd_weight: 10.0
+no_msa: false
+no_atom_encoder: false
+ema: true
+ema_decay: 0.999
+min_dist: 2.0
+max_dist: 22.0
+predict_args:
+  recycling_steps: 3
+  sampling_steps: 200
+  diffusion_samples: 1