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chromatography-rt-prediction

PyTorch
Joblib
chromatography
retention-time
graph-neural-network
reproducibility
Model card Files
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 Community
chromatography-rt-prediction
File size: 1,938 Bytes
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{
  "task": "canonical_grouped",
  "task_label": "Identity-grouped",
  "repeat": 3,
  "outer_seed": 123458,
  "device": "cuda",
  "comparison": "Same FPNN trunk; learned 64-dimensional lab embedding versus fixed 23-dimensional one-hot lab vector.",
  "fingerprint": {
    "radius": 2,
    "n_bits": 2048,
    "use_chirality": true
  },
  "group_column": "structure_group",
  "n_test_rows": 326,
  "n_test_groups": 135,
  "model_config": {
    "hidden_dims": [
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    "dropout": 0.15,
    "use_batch_norm": true,
    "num_labs": null,
    "lab_embed_dim": 64,
    "input_dropout": 0.1,
    "input_dim": 2071
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  "training_config": {
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    "lr": 0.0015,
    "weight_decay": 1e-05,
    "patience": 60,
    "warmup_epochs": 15,
    "batch_size": 128,
    "gradient_clip": 1.0
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  "fold_metrics": [
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}