Release KFold weights and matching inference configuration

config.json

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+{}

config.yaml

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+# === Model Configuration === #
+channel_s: 384
+channel_z: 256
+dropout: 0.25
+diffusion_type: ecsi
+
+input_embedder:
+  channel_s: 384
+  channel_z: 256
+  channel_atom: 128
+  channel_atompair: 16
+  atom_encoder_blocks: 3
+  atom_encoder_heads: 4
+  ckpt_atom_stack: false
+
+apo_module:
+  channel_apo: 64
+  channel_z: 256
+  num_blocks: 2
+  num_tri_heads: 4
+  dropout: 0.1
+  num_distogram_bins: 39
+  min_dist: 3.25
+  max_dist: 50.75
+  blocks_per_ckpt: null
+
+protein_sequence_encoder:
+  model_path: null
+  cache_dir: null
+  vocab_size: 64
+  d_model: 2304
+  n_heads: 36
+  n_layers: 48
+
+protein_structure_encoder:
+  model_path: null
+  cache_dir: null
+  d_model: 2560
+  n_heads: 40
+  n_layers: 33
+
+rna_sequence_encoder:
+  model_path: null
+  cache_dir: null
+  vocab_size: 64
+  d_model: 960
+  n_heads: 15
+  n_layers: 30
+  use_moe: true
+
+trunk:
+  num_lm_blocks: 4
+  num_main_blocks: 48
+  num_refine_blocks: 2
+  dropout: 0.25
+  blocks_per_ckpt: null
+
+parcae:
+  state_init: trunc_normal
+  decay_init: 0.4472135954999579
+
+score_model:
+  channel_a: 1024
+  channel_s: 384
+  channel_z: 256
+  channel_atom: 128
+  channel_atompair: 16
+  channel_coords: 6
+  separate_endpoint_atom_encoder: true
+  endpoint_branch_dropout: 0.0
+  atom_encoder_blocks: 3
+  atom_encoder_heads: 4
+  token_transformer_blocks: 16
+  token_transformer_heads: 16
+  atom_decoder_blocks: 3
+  atom_decoder_heads: 4
+  blocks_per_ckpt: null
+  ckpt_atom_stack: false
+
+diffusion_head:
+  # ECSI preconditioning
+  sigma_data: 16.0
+  sigma_data_end: 27.0
+  cov_xy: 175.0
+
+  # ECSI coefficients
+  time_min: 1e-8
+  time_max: 0.9999
+  gamma_max: 24.0
+  gamma_power: 1.0
+  eta: 1.0
+
+  # Inference time schedule
+  align_x_0_hat_to_x_t: true
+  sampler_mode: sde
+  sampler_ode_type: ecsi
+  sampler_step_scale: 1.0
+  sampler_switch_time: 0.1
+  sampler_sde_atom_classes: [all]
+  churn_factor: 0.1
+  churn_max_multiplier: 4.0
+  churn_end_time: 0.5
+  churn_max_time: null
+  churn_step_fraction: 0.4
+  churn_step_power: 1.0
+  ode_step_power: 2.0
+  stepwarp_power: 0.5
+
+  # Training time schedule
+  train_time_schedule: logistic
+  train_time_schedule_params: [-2.15, 2.25]
+  train_x_0_perturb_time_min: 0.7
+  train_x_0_perturb_prob: 0.0
+  train_x_0_perturb_translation_std: 4.0
+
+distogram_head:
+  channel_z: 256
+  num_bins: 64
+  min_dist: 2.0
+  max_dist: 22.0
+
+confidence_head:
+  channel_s: 384
+  channel_z: 256
+  num_heads_attn: 16
+  num_blocks: 4
+  dropout: 0.25
+  num_bins: 39
+  min_dist: 3.25
+  max_dist: 50.75
+  min_pae_dist: 0.0
+  max_pae_dist: 32.0
+  num_pae_bins: 64
+  min_pde_dist: 0.0
+  max_pde_dist: 32.0
+  num_pde_bins: 64
+  num_plddt_bins: 50
+  blocks_per_ckpt: null
+
+patch_pair_geometry:
+  enabled: true
+  channel_z: 256
+  num_bins: 64
+  min_dist: 2.0
+  max_dist: 22.0
+  patch_size: 16
+  max_patches_per_chain: 8
+  max_patch_pairs: 256
+  pool_max_tokens_per_patch: 16
+  positive_cutoff: 12.0
+  hard_negative_cutoff: 18.0
+
+# Training preconditioning
+diffusion_conditioning_drop_rate: 0.2
+confidence_conditioning_drop_rate: 0.2

weights/kfold.pth

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+version https://git-lfs.github.com/spec/v1
+oid sha256:37f7f3b48b5f852c9b226786246f68a3a44635762ac6185a293b081b592f8c93
+size 1354761623