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"best_parameters": {
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"learning_rate": 0.020824306666550746,
"max_depth": 3,
"min_child_weight": 3.2773123153428503,
"n_estimators": 300,
"reg_alpha": 0.8287375091519293,
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"additives",
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"additive_type_1",
"additive_type_2",
"additive_type_3",
"sample_shape_morphology",
"pha_degrading_microbes",
"experimental_scale"
],
"categorical_levels": {
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"crosslinker_polymer_modifier",
"filler",
"not_applicable",
"plasticizer",
"reinforcement"
],
"additive_type_2": [
"filler",
"not_applicable",
"nucleating_agent",
"plasticizer"
],
"additive_type_3": [
"compatibilizer",
"crosslinker",
"filler",
"not_applicable",
"reinforcement"
],
"additives": [
"no",
"yes"
],
"degradation_condition": [
"aerobic",
"anaerobic"
],
"degradation_environment": [
"compost_organic_fertilizer",
"laboratory_mineral_media",
"marine_aquatic",
"soil"
],
"degradation_mechanism": [
"hydrolysis",
"microbial_enzymatic",
"other",
"surface"
],
"experimental_scale": [
"lab",
"large"
],
"pha_degrading_microbes": [
"bacteria_dominated",
"bacteria_fungi_mixed",
"diverse_environmental",
"fungi_dominated",
"uncategorized"
],
"sample_shape_morphology": [
"films",
"other",
"ribbons",
"sheets"
]
},
"citation": {
"companion_manuscript": "Bibliographic record pending author submission/publication.",
"source_corpus": "Kotzabasaki et al. (2026), Polymers 18, 897",
"source_doi": "10.3390/polym18070897"
},
"descriptive_interval_half_widths": {
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"0.95": 85.50717191428235
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"endpoint": "degradation-induced weight loss / physical mass-loss trajectory (%)",
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"adjusted_hv_ratio_formulation_mol",
"t_deg",
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"additive3_percentage_wt",
"degradation_condition",
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"additive_type_2",
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],
"grouped_cv_macro_study_mae_objective": 27.81102157801946,
"inherited_preprocessing": {
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],
"temperature_completed_rows": 210,
"temperature_completed_studies": 3
},
"intended_use_limits": "Research hypothesis exploration and experiment prioritisation only; not for certification, regulatory or safety decisions, causal inference, or replacement of laboratory testing. Marginal checks do not validate joint scenarios.",
"interval_evaluation": {
"0.80": {
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"mean_width": 79.00438994817615,
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"0.90": {
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"mean_width": 97.05151882369664,
"median_width": 100.0
}
},
"interval_method": "Post-selection study-grouped cross-validation residual diagnostic; residual-producing folds also informed hyperparameter selection.",
"license_scope": "MIT covers project-authored interface code and packaging only; source article, workbook, CSV, and notebooks retain their original rights and are not uploaded.",
"limitations": [
"The effective validation sample contains only 16 source studies.",
"Leave-one-study-out errors are large and heterogeneous.",
"Prediction intervals are often close to the full 0-100% range.",
"Inputs outside recorded ranges or categories require caution.",
"Predictions are associations from literature-derived data, not causal estimates."
],
"model_export_id": "phbv-bm-xgb-2026-07-26-v1",
"model_name": "bounded_monotonic_study_weighted",
"monotonic_constraint": {
"direction": "increasing",
"feature": "degradation_time_days"
},
"nested_loso_performance": {
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"point_mae": 22.061178747043066,
"point_r2": 0.1452965158575815,
"point_rmse": 30.482867958078305
},
"not_endpoint": "ultimate biodegradation or mineralization",
"numeric_features": [
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"numeric_ranges": {
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"additive2_percentage_wt": {
"maximum": 50.0,
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"adjusted_hb_ratio_formulation_mol": {
"maximum": 99.0,
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"adjusted_hv_ratio_formulation_mol": {
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"degradation_time_days": {
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"t_deg": {
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},
"random_seed": 42,
"release_date": "2026-07-26",
"sample_weighting": "study_balanced",
"software": {
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"optuna": "3.2.0",
"pandas": "2.1.4",
"python": "3.10.14",
"scikit_learn": "1.7.2",
"xgboost": "3.0.5"
},
"target_transform": {
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"limits": [
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"prediction_output_clipping": "0-100%",
"training_target_clip_count": 3,
"type": "bounded_logit"
},
"training_curves": 129,
"training_population": "Released additive-enriched PHBV modelling corpus: 1,467 observations, 129 curves, and 16 source studies; not a probability sample of PHBV experiments.",
"training_rows": 1467,
"training_studies": 16
}
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