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recursionpharma
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nesso

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Safetensors
nesso
nesso1
structure-based-drug-design
binding-affinity
protein-ligand
drug-discovery
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1
nesso
File size: 1,732 Bytes
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{
  "affinity_model_args": {
    "esm_embed_dim": 1280,
    "pairformer_args": {
      "activation_checkpointing": true,
      "dropout": 0.1,
      "num_blocks": 8,
      "pairwise_head_width": 32,
      "pairwise_num_heads": 4,
      "post_layer_norm": false
    },
    "transformer_args": {
      "activation_checkpointing": false,
      "classification_head": true,
      "num_blocks": 2,
      "num_heads": 4,
      "token_s": 384
    }
  },
  "affinity_model_args2": {
    "esm_embed_dim": 1280,
    "pairformer_args": {
      "activation_checkpointing": true,
      "dropout": 0.1,
      "num_blocks": 8,
      "pairwise_head_width": 32,
      "pairwise_num_heads": 4,
      "post_layer_norm": false
    },
    "transformer_args": {
      "activation_checkpointing": false,
      "classification_head": true,
      "num_blocks": 2,
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      "token_s": 384
    }
  },
  "affinity_prediction": true,
  "atom_feature_dim": 390,
  "atom_s": 128,
  "atom_z": 16,
  "atoms_per_window_keys": 128,
  "atoms_per_window_queries": 32,
  "embedder_args": {
    "add_additional_atom_features": true,
    "atom_encoder_depth": 3,
    "atom_encoder_heads": 4,
    "pocket_conditioning": false
  },
  "esm_module_args": {
    "dropout": 0.05,
    "esm_embed_dim": 1280,
    "esm_num_layers": 34,
    "use_esm_all_layers": false
  },
  "max_dist": 22.0,
  "num_dist_bins": 64,
  "pairformer_model_args": {
    "activation_checkpointing": true,
    "dropout": 0.25,
    "num_blocks": 48,
    "pairwise_head_width": 32,
    "pairwise_num_heads": 4,
    "post_layer_norm": false
  },
  "predict_args": {
    "pose_protein_cutoff": 15.0,
    "recycling_steps": 5
  },
  "token_s": 384,
  "token_z": 128,
  "use_kernels": true
}