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chromatography-rt-prediction

PyTorch

Joblib

chromatography

retention-time

graph-neural-network

reproducibility

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chromatography-rt-prediction / artifacts /scaffold_aware /repeat_2 /split_summary.json

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{
  "n_development_rows": 3021,
  "n_test_rows": 755,
  "test_fraction": 0.1999470338983051,
  "group_column": "scaffold_component_group",
  "hard_group_overlap": 0,
  "structure_identity_overlap": 0,
  "development_laboratories": 23,
  "test_laboratories": 23
}

	{
	"n_development_rows": 3021,
	"n_test_rows": 755,
	"test_fraction": 0.1999470338983051,
	"group_column": "scaffold_component_group",
	"hard_group_overlap": 0,
	"structure_identity_overlap": 0,
	"development_laboratories": 23,
	"test_laboratories": 23
	}