| { | |
| "primary_comparison": "Matched original-architecture GRASP control, A1, A2; training replicate 0; three shared outer splits.", | |
| "matched_endpoint_split_triplets": 69, | |
| "individual_prediction_cells_verified": 207, | |
| "model_mean_endpoint_mae": { | |
| "control": 0.3702320498982857, | |
| "a1": 0.3685879578170505, | |
| "a2": 0.3662318774785543 | |
| }, | |
| "model_split_macro_population_sd": { | |
| "control": 0.004206375431646905, | |
| "a1": 0.0010903069555724331, | |
| "a2": 0.002152111407523036 | |
| }, | |
| "lowest_mean_endpoint_counts": { | |
| "a1": 10, | |
| "control": 8, | |
| "a2": 5 | |
| }, | |
| "contrasts": [ | |
| { | |
| "baseline": "control", | |
| "changed": "a1", | |
| "mean_mae_difference": -0.001644092081235165, | |
| "relative_macro_mae_reduction_pct": 0.4440707069220114, | |
| "endpoint_bootstrap_lower95": -0.011490278989452225, | |
| "endpoint_bootstrap_upper95": 0.008019370245648885, | |
| "changed_lower_endpoints": 11, | |
| "changed_higher_endpoints": 12, | |
| "changed_lower_split_cells": 36 | |
| }, | |
| { | |
| "baseline": "control", | |
| "changed": "a2", | |
| "mean_mae_difference": -0.00400017241973136, | |
| "relative_macro_mae_reduction_pct": 1.0804500639073136, | |
| "endpoint_bootstrap_lower95": -0.012635722835392695, | |
| "endpoint_bootstrap_upper95": 0.004425803942156549, | |
| "changed_lower_endpoints": 14, | |
| "changed_higher_endpoints": 9, | |
| "changed_lower_split_cells": 37 | |
| }, | |
| { | |
| "baseline": "a1", | |
| "changed": "a2", | |
| "mean_mae_difference": -0.002356080338496194, | |
| "relative_macro_mae_reduction_pct": 0.6392179365951124, | |
| "endpoint_bootstrap_lower95": -0.010505056285555462, | |
| "endpoint_bootstrap_upper95": 0.004859561931627686, | |
| "changed_lower_endpoints": 8, | |
| "changed_higher_endpoints": 15, | |
| "changed_lower_split_cells": 38 | |
| } | |
| ], | |
| "repeat_context": { | |
| "control": 0.3652608053129453, | |
| "a1": 0.36943776142909285 | |
| }, | |
| "historical_released_grasp_macro_mae": 0.374183478126786, | |
| "bootstrap": { | |
| "draws": 100000, | |
| "seed": 20261024, | |
| "unit": "endpoint mean across the three fixed splits", | |
| "interval": "95% percentile, exploratory; no multiplicity correction" | |
| }, | |
| "checks": "Passed: cohort hashes and row counts, ordered test targets, split IDs, seeds, run configs, software versions, Step2 data/recipe, initialized heads; all primary MAEs recomputed.", | |
| "limitations": [ | |
| "One pretraining seed per architecture and one matched downstream replicate for A2.", | |
| "A2 has fewer downstream replicates than the completed control/A1 repeated evaluation.", | |
| "Fixed test molecules recur across outer splits; they are not three independent data collections.", | |
| "Different endpoint scales make the macro MAE a collection-specific score, not a scale-free effect.", | |
| "Endpoint bootstrap omits pretraining-seed variance and does not establish architectural causation; endpoints share data sources.", | |
| "Chemistry-enabled runner hash differs intentionally from control/A1; scientific settings and cohorts were compared explicitly.", | |
| "A2 TDC and A3 downstream results are not covered. No chemical mechanism for individual gains or losses is inferred." | |
| ] | |
| } | |