{ "summary": { "generated_at": "2026-05-17T08:59:26.554Z", "set_id": "test_set_v1_phase1a", "model": "simplefold-3b", "source_manifest": "pilot/data/test_set_v1_phase1a.json", "target_count": 8, "scored_targets": 8, "prospective_targets": 4, "prospective_scored_targets": 4, "pre_freeze_targets": 4, "pre_freeze_scored_targets": 4, "all_targets": { "n": 8, "scored": 8, "median_plddt_mean": 87.95759726821188, "median_wall_clock_seconds": 395.95550000000003, "median_peak_memory_gb": 34.075645446777344, "median_lddt": 0.8597353908164581, "median_tm_score": 0.9217949999999999, "median_rmsd": 1.8199999999999998 }, "prospective_only": { "n": 4, "scored": 4, "median_plddt_mean": 91.98663875051284, "median_wall_clock_seconds": 726.6320000000001, "median_peak_memory_gb": 34.075645446777344, "median_lddt": 0.8617783666971087, "median_tm_score": 0.909515, "median_rmsd": 2.4 }, "pre_freeze_only": { "n": 4, "scored": 4, "median_plddt_mean": 82.92710745341613, "median_wall_clock_seconds": 384.596, "median_peak_memory_gb": 35.26645385742187, "median_lddt": 0.8597353908164581, "median_tm_score": 0.9217949999999999, "median_rmsd": 1.665 }, "interpretation": "Phase 1A SimpleFold-3B summary for the frozen 8-target set. Pre-freeze evidence and prospective evidence are intentionally separated in every row." }, "rows": [ { "target_label": "13CZ:A", "model": "simplefold-3b", "length_bin": "mid", "length": 161, "experimental_method": "X-RAY DIFFRACTION", "resolution_angstrom": 2.136, "context_flags": "membrane_or_transport_hint", "triage_tier": "provisional_keep", "phase1a_role": "mid_bin_repeat_control", "pre_freeze_evidence": "technical_smoke_observed", "title": "Crystal structure of DcrB from Salmonella enterica at pH 5.0", "evidence_stratum": "pre_freeze", "evidence_type": "technical_repeat_control_median", "run_id": "simplefold3b_13cz_repeat_summary_n3", "generated_at": "2026-05-14T10:06:29.751Z", "prediction_ok": true, "score_ok": true, "validation_status": "successful_with_caveat", "plddt_mean": 84.1826, "wall_clock_seconds": 378.916, "peak_memory_gb": 31.99, "lddt": 0.8613, "lddt_chain_matching": "single_chain_sequence_alignment", "lddt_sequence_identity": 1, "lddt_residues_aligned": 150, "tm_score": 0.9224, "rmsd": 1.65, "failure_tag": "", "source_card_path": "pilot/data/simplefold3b_13cz_repeat_summary.json", "public_artifact_path": "/eigen-reprod-atlas/data/simplefold3b_13cz_repeat_summary.json", "notes": "Median of three same-target SimpleFold-3B CLI technical controls." }, { "target_label": "13EE:A", "model": "simplefold-3b", "length_bin": "mid", "length": 161, "experimental_method": "X-RAY DIFFRACTION", "resolution_angstrom": 1.729, "context_flags": "membrane_or_transport_hint", "triage_tier": "provisional_keep", "phase1a_role": "mid_bin_benchmark_slice", "pre_freeze_evidence": "benchmark_slice_observed", "title": "Crystal structure of DcrB from Salmonella enterica at pH 4.0", "evidence_stratum": "pre_freeze", "evidence_type": "benchmark_slice_observed", "run_id": "phase1-science-slice-2026-05-14-simplefold-3b-13ee", "generated_at": "", "prediction_ok": true, "score_ok": true, "validation_status": "successful_with_caveat", "plddt_mean": 81.67161490683226, "wall_clock_seconds": 401.635, "peak_memory_gb": 38.54290771484375, "lddt": 0.8581707816329163, "lddt_chain_matching": "single_chain_sequence_alignment", "lddt_sequence_identity": 1, "lddt_residues_aligned": 148, "tm_score": 0.92119, "rmsd": 1.68, "failure_tag": "", "source_card_path": "pilot/local-runner/results-phase1-benchmark/phase1-science-slice-2026-05-14-simplefold-3b-13ee/card.json", "public_artifact_path": "/eigen-reprod-atlas/results/phase1-simplefold3b-benchmark-slices/13ee/card.json", "notes": "" }, { "target_label": "13FT:A", "model": "simplefold-3b", "length_bin": "mid", "length": 228, "experimental_method": "X-RAY DIFFRACTION", "resolution_angstrom": 2.01, "context_flags": "none", "triage_tier": "provisional_keep", "phase1a_role": "mid_bin_benchmark_slice", "pre_freeze_evidence": "benchmark_slice_observed", "title": "START domain of Caenorhabditis elegans StAR-related lipid transfer protein 3 (STARD3)", "evidence_stratum": "pre_freeze", "evidence_type": "benchmark_slice_observed", "run_id": "phase1-science-slice-2026-05-14-simplefold-3b-13ft", "generated_at": "", "prediction_ok": true, "score_ok": true, "validation_status": "successful_with_caveat", "plddt_mean": 92.99162280701758, "wall_clock_seconds": 390.276, "peak_memory_gb": 31.252212524414062, "lddt": 0.8915167765363028, "lddt_chain_matching": "single_chain_sequence_alignment", "lddt_sequence_identity": 1, "lddt_residues_aligned": 212, "tm_score": 0.95878, "rmsd": 1.23, "failure_tag": "", "source_card_path": "pilot/local-runner/results-phase1-benchmark/phase1-science-slice-2026-05-14-simplefold-3b-13ft/card.json", "public_artifact_path": "/eigen-reprod-atlas/results/phase1-simplefold3b-benchmark-slices/13ft/card.json", "notes": "" }, { "target_label": "11BC:C", "model": "simplefold-3b", "length_bin": "hard", "length": 116, "experimental_method": "ELECTRON MICROSCOPY", "resolution_angstrom": 3.3, "context_flags": "multi_protein_entry; complex_or_fragment_context", "triage_tier": "provisional_keep", "phase1a_role": "hard_bin_alignment_coverage_probe", "pre_freeze_evidence": "benchmark_slice_observed", "title": "Human Nap1 in complex with HIV-1 Rev", "evidence_stratum": "pre_freeze", "evidence_type": "benchmark_slice_observed", "run_id": "phase1-science-slice-2026-05-14-simplefold-3b-11bc", "generated_at": "", "prediction_ok": true, "score_ok": true, "validation_status": "successful_with_caveat", "plddt_mean": 81.23844827586207, "wall_clock_seconds": 337.455, "peak_memory_gb": 41.40596008300781, "lddt": 0.749159535549332, "lddt_chain_matching": "single_chain_sequence_alignment", "lddt_sequence_identity": 1, "lddt_residues_aligned": 63, "tm_score": 0.65686, "rmsd": 1.97, "failure_tag": "", "source_card_path": "pilot/local-runner/results-phase1-benchmark/phase1-science-slice-2026-05-14-simplefold-3b-11bc/card.json", "public_artifact_path": "/eigen-reprod-atlas/results/phase1-simplefold3b-benchmark-slices/11bc/card.json", "notes": "Complex-derived target; interpret lDDT with alignment coverage." }, { "target_label": "12OY:A", "model": "simplefold-3b", "length_bin": "hard", "length": 304, "experimental_method": "ELECTRON MICROSCOPY", "resolution_angstrom": 3.6, "context_flags": "multi_protein_entry; complex_or_fragment_context; membrane_or_transport_hint", "triage_tier": "provisional_keep", "phase1a_role": "hard_bin_membrane_context", "pre_freeze_evidence": "none_prospective", "title": "Single particle cryo-EM structure of human MTCH2", "evidence_stratum": "prospective", "evidence_type": "phase1a_prospective_run", "run_id": "phase1a-2026-05-17-simplefold-3b-12oya", "generated_at": "2026-05-17T07:58:26.654Z", "prediction_ok": true, "score_ok": true, "validation_status": "successful_with_caveat", "plddt_mean": 87.75062499999993, "wall_clock_seconds": 308.066, "peak_memory_gb": 33.23228454589844, "lddt": 0.8134924777204056, "lddt_chain_matching": "single_chain_sequence_alignment", "lddt_sequence_identity": 1, "lddt_residues_aligned": 285, "tm_score": 0.87235, "rmsd": 2.84, "failure_tag": "", "source_card_path": "pilot/local-runner/results-phase1a/phase1a-2026-05-17-simplefold-3b-12oya/card.json", "public_artifact_path": "/eigen-reprod-atlas/results/phase1a-simplefold3b/12oya/card.json", "notes": "Prospective Phase 1A run after frozen-set declaration." }, { "target_label": "9H8N:A", "model": "simplefold-3b", "length_bin": "long", "length": 604, "experimental_method": "ELECTRON MICROSCOPY", "resolution_angstrom": 3.21, "context_flags": "membrane_or_transport_hint", "triage_tier": "provisional_keep", "phase1a_role": "long_bin_membrane_transport", "pre_freeze_evidence": "none_prospective", "title": "Structure of BmrA T123C-S428C reduced form (apo state)", "evidence_stratum": "prospective", "evidence_type": "phase1a_prospective_run", "run_id": "phase1a-2026-05-17-simplefold-3b-9h8na", "generated_at": "2026-05-17T08:11:23.220Z", "prediction_ok": true, "score_ok": true, "validation_status": "successful_with_caveat", "plddt_mean": 88.16456953642385, "wall_clock_seconds": 739.974, "peak_memory_gb": 34.64080810546875, "lddt": 0.8420449864602215, "lddt_chain_matching": "single_chain_sequence_alignment", "lddt_sequence_identity": 1, "lddt_residues_aligned": 568, "tm_score": 0.84912, "rmsd": 3.68, "failure_tag": "", "source_card_path": "pilot/local-runner/results-phase1a/phase1a-2026-05-17-simplefold-3b-9h8na/card.json", "public_artifact_path": "/eigen-reprod-atlas/results/phase1a-simplefold3b/9h8na/card.json", "notes": "Prospective Phase 1A run after frozen-set declaration." }, { "target_label": "9K9X:A", "model": "simplefold-3b", "length_bin": "long", "length": 565, "experimental_method": "X-RAY DIFFRACTION", "resolution_angstrom": 2.03, "context_flags": "multi_protein_entry", "triage_tier": "provisional_keep", "phase1a_role": "long_bin_enzyme_context", "pre_freeze_evidence": "none_prospective", "title": "Crystal structure of bicyclogermacrene synthase", "evidence_stratum": "prospective", "evidence_type": "phase1a_prospective_run", "run_id": "phase1a-2026-05-17-simplefold-3b-9k9xa", "generated_at": "2026-05-17T08:25:54.178Z", "prediction_ok": true, "score_ok": true, "validation_status": "successful_with_caveat", "plddt_mean": 95.80870796460184, "wall_clock_seconds": 713.29, "peak_memory_gb": 34.02386474609375, "lddt": 0.8815117469339959, "lddt_chain_matching": "single_chain_sequence_alignment", "lddt_sequence_identity": 1, "lddt_residues_aligned": 522, "tm_score": 0.94668, "rmsd": 1.96, "failure_tag": "", "source_card_path": "pilot/local-runner/results-phase1a/phase1a-2026-05-17-simplefold-3b-9k9xa/card.json", "public_artifact_path": "/eigen-reprod-atlas/results/phase1a-simplefold3b/9k9xa/card.json", "notes": "Prospective Phase 1A run after frozen-set declaration." }, { "target_label": "9K9Y:A", "model": "simplefold-3b", "length_bin": "long", "length": 565, "experimental_method": "X-RAY DIFFRACTION", "resolution_angstrom": 2.89, "context_flags": "none", "triage_tier": "provisional_keep", "phase1a_role": "long_bin_enzyme_ligand_context", "pre_freeze_evidence": "none_prospective", "title": "Crystal structure of bicyclogermacrene synthase with FsPP", "evidence_stratum": "prospective", "evidence_type": "phase1a_prospective_run", "run_id": "phase1a-2026-05-17-simplefold-3b-9k9ya", "generated_at": "2026-05-17T08:38:53.455Z", "prediction_ok": true, "score_ok": true, "validation_status": "successful_with_caveat", "plddt_mean": 96.29076106194688, "wall_clock_seconds": 753.399, "peak_memory_gb": 34.12742614746094, "lddt": 0.9156731082367677, "lddt_chain_matching": "single_chain_sequence_alignment", "lddt_sequence_identity": 1, "lddt_residues_aligned": 487, "tm_score": 0.98263, "rmsd": 1.07, "failure_tag": "", "source_card_path": "pilot/local-runner/results-phase1a/phase1a-2026-05-17-simplefold-3b-9k9ya/card.json", "public_artifact_path": "/eigen-reprod-atlas/results/phase1a-simplefold3b/9k9ya/card.json", "notes": "Prospective Phase 1A run after frozen-set declaration." } ] }