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0000000000000000000000000000000000000000..8ebe71a3cdc00a1812fb792f777f5074a3007dc7 --- /dev/null +++ b/extract/ab_modality/embeddings/fluorescence/saprot_seqonly/meta.json @@ -0,0 +1,41 @@ +{ + "encoder": "saprot_seqonly", + "family": "patched", + "target": "saprot_seqonly", + "weights": "pretrained", + "rule": "final hidden states at the L residue positions of AA+'#' tokens (3Di masked)", + "env": "base", + "checkpoint": "westlake-repl/SaProt_650M_AF2", + "checkpoint_revision": "d9b9ad00ef61c0990e611b2b43f2231c7de24b38", + "n_parameters": 651242901, + "inputs_passed": "amino-acid track: real sequence; 3Di track: '#' (masked structure token) at every residue", + "patch": "patched/saprot_seqonly.py (modality ablation of patched/saprot_hf.py)", + "task": "fluorescence", + "date": "2026-09-25 16:23", + "seconds": 878.4, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/fluorescence.csv", + "rows": "stage1 == 1", + "structure_coverage": "every row has a 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states at the L residue positions of AA+3Di tokens, 3Di string permuted within the protein (seed from sha256 of the protein id)", + "env": "base", + "checkpoint": "westlake-repl/SaProt_650M_AF2", + "checkpoint_revision": "d9b9ad00ef61c0990e611b2b43f2231c7de24b38", + "n_parameters": 651242901, + "inputs_passed": "amino-acid track: real sequence; 3Di track: real mini3di tokens permuted within the protein (seed = first 8 bytes of sha256(protein id)); no pLDDT masking", + "patch": "patched/saprot_shuf3di.py (control for patched/saprot_seqonly.py)", + "task": "fluorescence", + "date": "2026-09-25 16:01", + "seconds": 896.8, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/fluorescence.csv", + "rows": "stage1 == 1", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "test": 3000, + "train": 6000, + "valid": 1500 + }, + "health": { + "n_rows": 10500, + "dim": 1280, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 10500, + "numerical_rank": 1279, + "max_abs": 1.2587398290634155 + }, + "input_audit": { + "rel_change_jitter_1A": 0.43988864170452435, + "rel_change_coord_swap": 0.322458235413735, + "rel_change_seq_shuffle": 0.24153720608178586, + "rel_change_rigid_motion": 0.0, + "verdict": "pass" + } +} \ No newline at end of file diff --git a/extract/ab_modality/embeddings/solubility/esm3_seqonly/ids_test.txt b/extract/ab_modality/embeddings/solubility/esm3_seqonly/ids_test.txt new file mode 100644 index 0000000000000000000000000000000000000000..e95af7d62bf0909a0691261fbae4ec720a0a7121 --- /dev/null +++ b/extract/ab_modality/embeddings/solubility/esm3_seqonly/ids_test.txt @@ -0,0 +1,1329 @@ +74bc563ebc344c438695fb077f1ded76 +4382d1e1f7e8407aa5a564bf9d2721b6 +6889ddcbf101436da0e43c05369faf57 +5156405adfee4bcd87d8fca2cf51f24e +6d2a746e114f40ce92e24a60eccacf14 +09df2e198e6842ed9e8dab071625b68f +25ee4801f0754a0a994dc3587d027a59 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every position (no coordinates, so no VQ-VAE tokens and no geometric attention input); function, SASA and secondary-structure tracks at their defaults", + "patch": "patched/esm3_seqonly.py (modality ablation of patched/esm3_inproc.py)", + "task": "solubility", + "date": "2026-09-25 15:26", + "seconds": 401.3, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/solubility.csv", + "rows": "stage1 == 1", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "test": 1329, + "train": 5417, + "valid": 1363 + }, + "health": { + "n_rows": 8109, + "dim": 1536, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 8109, + "numerical_rank": 1536, + "max_abs": 12347.3955078125 + }, + "input_audit": { + "rel_change_jitter_1A": 0.0, + "rel_change_coord_swap": 0.0, + "rel_change_seq_shuffle": 0.27526844623722635, + "rel_change_rigid_motion": 0.0, + "verdict": "pass" + } +} diff --git a/extract/ab_modality/embeddings/solubility/saprot_seqonly/ids_test.txt b/extract/ab_modality/embeddings/solubility/saprot_seqonly/ids_test.txt new file mode 100644 index 0000000000000000000000000000000000000000..e95af7d62bf0909a0691261fbae4ec720a0a7121 --- /dev/null +++ b/extract/ab_modality/embeddings/solubility/saprot_seqonly/ids_test.txt @@ -0,0 +1,1329 @@ +74bc563ebc344c438695fb077f1ded76 +4382d1e1f7e8407aa5a564bf9d2721b6 +6889ddcbf101436da0e43c05369faf57 +5156405adfee4bcd87d8fca2cf51f24e +6d2a746e114f40ce92e24a60eccacf14 +09df2e198e6842ed9e8dab071625b68f +25ee4801f0754a0a994dc3587d027a59 +b3c14c9c21054c4cb107aabcf184b917 +8821a4d7831c479fab2d3f2519991468 +fe0497531c64430fa1a653af7170907e +9ed5fa8c278a4e7e982ea4971a1b1886 +89dcac61e3b74273b628e2823060fde8 +6849d46990354d74b2092ec993f37cdb +ab94cb2351a54c058f453e6c7113c659 +7d7a5e137b8a4562a4b801e622b08222 +064d5ba10eea4f66a28e73c1c5fff6d8 +67c721f53ce441efba9957cb9ee34abb +48719602a58a40e3a985f4baa3e05b24 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0000000000000000000000000000000000000000..55cd36168ddb44ac578f789bee95052213c42de6 --- /dev/null +++ b/extract/ab_modality/embeddings/solubility/saprot_seqonly/meta.json @@ -0,0 +1,41 @@ +{ + "encoder": "saprot_seqonly", + "family": "patched", + "target": "saprot_seqonly", + "weights": "pretrained", + "rule": "final hidden states at the L residue positions of AA+'#' tokens (3Di masked)", + "env": "base", + "checkpoint": "westlake-repl/SaProt_650M_AF2", + "checkpoint_revision": "d9b9ad00ef61c0990e611b2b43f2231c7de24b38", + "n_parameters": 651242901, + "inputs_passed": "amino-acid track: real sequence; 3Di track: '#' (masked structure token) at every residue", + "patch": "patched/saprot_seqonly.py (modality ablation of patched/saprot_hf.py)", + "task": "solubility", + "date": "2026-09-25 15:26", + "seconds": 454.2, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/solubility.csv", + "rows": "stage1 == 1", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "test": 1329, + "train": 5417, + "valid": 1363 + }, + "health": { + "n_rows": 8109, + "dim": 1280, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 8109, + "numerical_rank": 1279, + "max_abs": 2.512040615081787 + }, + "input_audit": { + "rel_change_jitter_1A": 0.0, + "rel_change_coord_swap": 0.0, + "rel_change_seq_shuffle": 0.3560794577750009, + "rel_change_rigid_motion": 0.0, + "verdict": "pass" + } +} \ No newline at end of file diff --git a/extract/ab_modality/embeddings/solubility/saprot_shuf3di/ids_test.txt b/extract/ab_modality/embeddings/solubility/saprot_shuf3di/ids_test.txt new file mode 100644 index 0000000000000000000000000000000000000000..e95af7d62bf0909a0691261fbae4ec720a0a7121 --- /dev/null +++ b/extract/ab_modality/embeddings/solubility/saprot_shuf3di/ids_test.txt @@ -0,0 +1,1329 @@ +74bc563ebc344c438695fb077f1ded76 +4382d1e1f7e8407aa5a564bf9d2721b6 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id)", + "env": "protein_embeddings", + "checkpoint": "westlake-repl/SaProt_650M_AF2", + "checkpoint_revision": "d9b9ad00ef61c0990e611b2b43f2231c7de24b38", + "n_parameters": 651242901, + "inputs_passed": "amino-acid track: real sequence; 3Di track: real mini3di tokens permuted within the protein (seed = first 8 bytes of sha256(protein id)); no pLDDT masking", + "patch": "patched/saprot_shuf3di.py (control for patched/saprot_seqonly.py)", + "task": "solubility", + "date": "2026-09-25 16:26", + "seconds": 684.5, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/solubility.csv", + "rows": "stage1 == 1", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "test": 1329, + "train": 5417, + "valid": 1363 + }, + "health": { + "n_rows": 8109, + "dim": 1280, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 8109, + "numerical_rank": 1279, + "max_abs": 1.5785388946533203 + }, + "input_audit": { + "rel_change_jitter_1A": 0.4398886288765328, + "rel_change_coord_swap": 0.32245820448696383, + "rel_change_seq_shuffle": 0.2415372871701812, + "rel_change_rigid_motion": 0.0, + "verdict": "pass" + } +} \ No newline at end of file diff --git a/extract/ab_modality/embeddings/subcellular_localization/esm3_seqonly/ids_test.txt b/extract/ab_modality/embeddings/subcellular_localization/esm3_seqonly/ids_test.txt new file mode 100644 index 0000000000000000000000000000000000000000..6d32ab23ef3c81176bdd4f24f276b62fb65f254a --- /dev/null +++ b/extract/ab_modality/embeddings/subcellular_localization/esm3_seqonly/ids_test.txt @@ -0,0 +1,2473 @@ +P38854 +P53331 +Q84K96 +Q9H840 +Q8N5Z5 +Q9H3T3 +Q5VVY1 +Q9ZQC5 +Q9C9Q4 +P32626 +P31166 +P82163 +Q9Z2A5 +O94259 +P39008 +Q96P44 +Q06139 +M4BMH6 +Q96RD7 +Q9LU10 +Q18685 +O42953 +Q9ULZ0 +O95210 +P13666 +Q6PCD5 +O82413 +Q9UBB5 +Q9LUT0 +Q9H9V9 +P0C7M3 +O15504 +P0CX23 +H2KZM9 +F6YCR7 +O74822 +Q12239 +Q3E769 +Q18579 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a/extract/ab_modality/embeddings/subcellular_localization/esm3_seqonly/meta.json b/extract/ab_modality/embeddings/subcellular_localization/esm3_seqonly/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..c60ec4a571bf99c26963a1c06229be334c3ebd0c --- /dev/null +++ b/extract/ab_modality/embeddings/subcellular_localization/esm3_seqonly/meta.json @@ -0,0 +1,41 @@ +{ + "encoder": "esm3_seqonly", + "family": "patched", + "target": "esm3_seqonly", + "weights": "pretrained", + "rule": "final trunk residue embeddings, sequence track only; structure track masked, no coordinates", + "env": "base", + "checkpoint": "esm3-sm-open-v1/data/weights/esm3_sm_open_v1.pth", + "dtype": "bfloat16", + "n_parameters": 1401735748, + "inputs_passed": "sequence track: true residues; structure track: mask token at every position (no coordinates, so no VQ-VAE tokens and no geometric attention input); function, SASA and secondary-structure tracks at their defaults", + "patch": "patched/esm3_seqonly.py (modality ablation of patched/esm3_inproc.py)", + "task": "subcellular_localization", + "date": "2026-09-25 16:24", + "seconds": 903.2, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/subcellular_localization.csv", + "rows": "stage1 == 1", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "test": 2473, + "train": 6000, + "valid": 1500 + }, + "health": { + "n_rows": 9973, + "dim": 1536, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 9973, + "numerical_rank": 1536, + "max_abs": 11071.7041015625 + }, + "input_audit": { + "rel_change_jitter_1A": 0.0, + "rel_change_coord_swap": 0.0, + "rel_change_seq_shuffle": 0.27526844623722635, + "rel_change_rigid_motion": 0.0, + "verdict": "pass" + } +} diff --git a/extract/ab_modality/embeddings/subcellular_localization/saprot_seqonly/meta.json b/extract/ab_modality/embeddings/subcellular_localization/saprot_seqonly/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..2fbdbedf6cd62b8200aa3d23d19175b3b7494319 --- /dev/null +++ b/extract/ab_modality/embeddings/subcellular_localization/saprot_seqonly/meta.json @@ -0,0 +1,41 @@ +{ + "encoder": "saprot_seqonly", + "family": "patched", + "target": "saprot_seqonly", + "weights": "pretrained", + "rule": "final hidden states at the L residue positions of AA+'#' tokens (3Di masked)", + "env": "base", + "checkpoint": "westlake-repl/SaProt_650M_AF2", + "checkpoint_revision": "d9b9ad00ef61c0990e611b2b43f2231c7de24b38", + "n_parameters": 651242901, + "inputs_passed": "amino-acid track: real sequence; 3Di track: '#' (masked structure token) at every residue", + "patch": "patched/saprot_seqonly.py (modality ablation of patched/saprot_hf.py)", + "task": "subcellular_localization", + "date": "2026-09-25 16:41", + "seconds": 1056.4, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/subcellular_localization.csv", + "rows": "stage1 == 1", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "test": 2473, + "train": 6000, + "valid": 1500 + }, + "health": { + "n_rows": 9973, + "dim": 1280, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 9973, + "numerical_rank": 1279, + "max_abs": 2.4117820262908936 + }, + "input_audit": { + "rel_change_jitter_1A": 0.0, + "rel_change_coord_swap": 0.0, + "rel_change_seq_shuffle": 0.3560794577750009, + "rel_change_rigid_motion": 0.0, + "verdict": "pass" + } +} \ No newline at end of file diff --git a/extract/ab_modality/embeddings/subcellular_localization/saprot_shuf3di/ids_test.txt b/extract/ab_modality/embeddings/subcellular_localization/saprot_shuf3di/ids_test.txt new file mode 100644 index 0000000000000000000000000000000000000000..6d32ab23ef3c81176bdd4f24f276b62fb65f254a --- 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the protein (seed from sha256 of the protein id)", + "env": "base", + "checkpoint": "westlake-repl/SaProt_650M_AF2", + "checkpoint_revision": "d9b9ad00ef61c0990e611b2b43f2231c7de24b38", + "n_parameters": 651242901, + "inputs_passed": "amino-acid track: real sequence; 3Di track: real mini3di tokens permuted within the protein (seed = first 8 bytes of sha256(protein id)); no pLDDT masking", + "patch": "patched/saprot_shuf3di.py (control for patched/saprot_seqonly.py)", + "task": "subcellular_localization", + "date": "2026-09-25 16:20", + "seconds": 1146.0, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/subcellular_localization.csv", + "rows": "stage1 == 1", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "test": 2473, + "train": 6000, + "valid": 1500 + }, + "health": { + "n_rows": 9973, + "dim": 1280, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 9973, + "numerical_rank": 1279, + "max_abs": 1.5316975116729736 + }, + "input_audit": { + "rel_change_jitter_1A": 0.43988864170452435, + "rel_change_coord_swap": 0.322458235413735, + "rel_change_seq_shuffle": 0.24153720608178586, + "rel_change_rigid_motion": 0.0, + "verdict": "pass" + } +} \ No newline at end of file diff --git a/extract/ab_modality/probing_embeddings/ids.txt b/extract/ab_modality/probing_embeddings/ids.txt new file mode 100644 index 0000000000000000000000000000000000000000..9170e8cc92f3efba2b8fd447f67447debe93e5f8 --- /dev/null +++ b/extract/ab_modality/probing_embeddings/ids.txt @@ -0,0 +1,19461 @@ +16vpA00 +1914A00 +1a04A01 +1a0aA00 +1a0iA01 +1a0iA02 +1a0iA03 +1a0pA01 +1a0rP02 +1a0sP00 +1a17A00 +1a1tA00 +1a1xA00 +1a2oA01 +1a2pA00 +1a3aC00 +1a3qA01 +1a3wA03 +1a41A01 +1a41A02 +1a4iA02 +1a59A02 +1a5tA01 +1a5tA02 +1a5tA03 +1a62A01 +1a62A02 +1a6cA01 +1a6cA02 +1a6jB00 +1a6sA00 +1a6zA01 +1a73A00 +1a79A02 +1a7jA00 +1a7sA01 +1a7sA02 +1a87A01 +1a8dA01 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a/extract/embeddings/ec_classification/ankh_base/ids_test.txt b/extract/embeddings/ec_classification/ankh_base/ids_test.txt new file mode 100644 index 0000000000000000000000000000000000000000..993b4bd08ef0489a31e83c9cefd90453a8a3e1d8 --- /dev/null +++ b/extract/embeddings/ec_classification/ankh_base/ids_test.txt @@ -0,0 +1,3000 @@ +5e1q_B +1vnc_A +1vm6_D +1vm6_C +1vm6_A +1vlp_D +1vlp_C +1vlp_B +1vlp_A +5oba_O +5oba_S +5obb_G +5obb_L +1vjd_A +1vjc_A +4jko_B +1vne_A +1vnh_A +5o5l_D +5o5l_J +1w19_C +5o7d_A +1vzd_A +4jkl_A +1vqz_A +5o8u_A +5o8v_A +1vq3_C +1vns_A +4jkk_A +4jct_C +1vbf_D +1vbf_C +1vbf_B +4jct_B +1v9s_A +1v8v_A +1v8u_A +1v8t_A +1v8s_A +1v8n_A +1v6t_A +1v5v_B +1v5v_A +1v59_B +5oet_A +1vht_B +1vht_A +1vhl_A +1vhk_B +1vhk_A +5oet_B +4jj6_A +4jhz_A +4jhx_A +4jhl_B +4jhl_A +1vdr_A +1vcv_B +1vcp_B +4jj4_A +5o5l_A +1wr8_A +3il7_A +3il7_B +3imx_A +1wpp_B +1wpp_A +1wpm_B +1wnx_A +1wnw_C +1wnv_B +1wnv_A +4k2a_D +4k2a_C +4k2a_B +4k2a_A +4kaa_A +5n2w_A +5n38_A +3iiq_B +5n5v_C +5n5v_F 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over all residues of the chain", + "manifest": "manifest/ec_classification.csv", + "rows": "stage1 == 1", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "test": 3000, + "train": 6000, + "valid": 1500 + }, + "health": { + "n_rows": 10500, + "dim": 768, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 8874, + "numerical_rank": 768, + "max_abs": 0.8819675445556641 + }, + "input_audit": { + "rel_change_jitter_1A": 0.0, + "rel_change_coord_swap": 0.0, + "rel_change_seq_shuffle": 0.5002829140921271, + "rel_change_rigid_motion": 0.0, + "verdict": "pass" + } +} \ No newline at end of file diff --git a/extract/embeddings/ec_classification/cdconv/ids_test.txt b/extract/embeddings/ec_classification/cdconv/ids_test.txt new file mode 100644 index 0000000000000000000000000000000000000000..993b4bd08ef0489a31e83c9cefd90453a8a3e1d8 --- /dev/null +++ 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--- /dev/null +++ b/extract/embeddings/ec_classification/cdconv/meta.json @@ -0,0 +1,39 @@ +{ + "encoder": "cdconv", + "family": "registry", + "target": "cdconv", + "weights": "random", + "rule": "final invariant node states of the wrapper, masked mean over valid residues", + "env": "base", + "seed": 20260919, + "weights_sha256": "9203855665116c79", + "n_parameters": 619184, + "task": "ec_classification", + "date": "2026-09-20 11:52", + "seconds": 74.5, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/ec_classification.csv", + "rows": "stage1 == 1", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "test": 3000, + "train": 6000, + "valid": 1500 + }, + "health": { + "n_rows": 10500, + "dim": 256, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 10487, + "numerical_rank": 256, + "max_abs": 0.20435217022895813 + }, + "input_audit": { + 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index 0000000000000000000000000000000000000000..6e99928c0133907e7c201ed8cd2e5dcb8d44daa6 --- /dev/null +++ b/extract/embeddings/ec_classification/esm1b/meta.json @@ -0,0 +1,43 @@ +{ + "encoder": "esm1b", + "family": "hf_plm", + "target": "facebook/esm1b_t33_650M_UR50S", + "weights": "pretrained", + "rule": "final residue states, special tokens removed, masked mean over valid residues", + "env": "base", + "checkpoint": "facebook/esm1b_t33_650M_UR50S", + "checkpoint_revision": "7b37824baec4d3658e1df7479222a7c79b465b76", + "dtype": "float32", + "hidden_size": 1280, + "n_layers": 33, + "n_parameters": 650716821, + "inputs_passed": "amino-acid sequence only", + "task": "ec_classification", + "date": "2026-09-20 11:36", + "seconds": 148.5, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/ec_classification.csv", + "rows": "stage1 == 1", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "test": 3000, + "train": 6000, + "valid": 1500 + }, + "health": { + "n_rows": 10500, + "dim": 1280, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 8868, + "numerical_rank": 1279, + "max_abs": 18.06182098388672 + }, + "input_audit": { + "rel_change_jitter_1A": 0.0, + "rel_change_coord_swap": 0.0, + "rel_change_seq_shuffle": 0.11968619571511047, + "rel_change_rigid_motion": 0.0, + "verdict": "pass" + } +} \ No newline at end of file diff --git a/extract/embeddings/ec_classification/esm2_150m/ids_test.txt b/extract/embeddings/ec_classification/esm2_150m/ids_test.txt new file mode 100644 index 0000000000000000000000000000000000000000..993b4bd08ef0489a31e83c9cefd90453a8a3e1d8 --- /dev/null +++ b/extract/embeddings/ec_classification/esm2_150m/ids_test.txt @@ -0,0 +1,3000 @@ +5e1q_B +1vnc_A +1vm6_D +1vm6_C +1vm6_A +1vlp_D +1vlp_C +1vlp_B +1vlp_A +5oba_O +5oba_S +5obb_G +5obb_L +1vjd_A +1vjc_A +4jko_B +1vne_A +1vnh_A +5o5l_D +5o5l_J 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"rule": "final residue states, special tokens removed, masked mean over valid residues", + "env": "base", + "checkpoint": "facebook/esm2_t30_150M_UR50D", + "checkpoint_revision": "a695f6045e2e32885fa60af20c13cb35398ce30c", + "dtype": "float32", + "hidden_size": 640, + "n_layers": 30, + "n_parameters": 148385241, + "inputs_passed": "amino-acid sequence only", + "task": "ec_classification", + "date": "2026-09-20 11:42", + "seconds": 76.3, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/ec_classification.csv", + "rows": "stage1 == 1", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "test": 3000, + "train": 6000, + "valid": 1500 + }, + "health": { + "n_rows": 10500, + "dim": 640, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 8868, + "numerical_rank": 639, + "max_abs": 7.404055118560791 + }, + "input_audit": { + "rel_change_jitter_1A": 0.0, + "rel_change_coord_swap": 0.0, + "rel_change_seq_shuffle": 0.23306057014528236, + "rel_change_rigid_motion": 0.0, + "verdict": "pass" + } +} \ No newline at end of file diff --git a/extract/embeddings/ec_classification/esm2_35m/ids_test.txt b/extract/embeddings/ec_classification/esm2_35m/ids_test.txt new file mode 100644 index 0000000000000000000000000000000000000000..993b4bd08ef0489a31e83c9cefd90453a8a3e1d8 --- /dev/null +++ b/extract/embeddings/ec_classification/esm2_35m/ids_test.txt @@ -0,0 +1,3000 @@ +5e1q_B +1vnc_A +1vm6_D +1vm6_C +1vm6_A +1vlp_D +1vlp_C +1vlp_B +1vlp_A +5oba_O +5oba_S +5obb_G +5obb_L +1vjd_A +1vjc_A +4jko_B +1vne_A +1vnh_A +5o5l_D +5o5l_J +1w19_C +5o7d_A +1vzd_A +4jkl_A +1vqz_A +5o8u_A +5o8v_A +1vq3_C +1vns_A +4jkk_A +4jct_C +1vbf_D +1vbf_C +1vbf_B +4jct_B +1v9s_A +1v8v_A +1v8u_A +1v8t_A +1v8s_A +1v8n_A +1v6t_A +1v5v_B +1v5v_A +1v59_B +5oet_A +1vht_B +1vht_A +1vhl_A +1vhk_B +1vhk_A +5oet_B +4jj6_A +4jhz_A +4jhx_A +4jhl_B +4jhl_A +1vdr_A +1vcv_B +1vcp_B +4jj4_A 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sequence only", + "task": "ec_classification", + "date": "2026-09-20 11:41", + "seconds": 26.1, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/ec_classification.csv", + "rows": "stage1 == 1", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "test": 3000, + "train": 6000, + "valid": 1500 + }, + "health": { + "n_rows": 10500, + "dim": 480, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 8870, + "numerical_rank": 479, + "max_abs": 6.456844329833984 + }, + "input_audit": { + "rel_change_jitter_1A": 0.0, + "rel_change_coord_swap": 0.0, + "rel_change_seq_shuffle": 0.2002921266035882, + "rel_change_rigid_motion": 0.0, + "verdict": "pass" + } +} \ No newline at end of file diff --git a/extract/embeddings/ec_classification/esm2_3b/ids_test.txt b/extract/embeddings/ec_classification/esm2_3b/ids_test.txt new file mode 100644 index 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file mode 100644 index 0000000000000000000000000000000000000000..b0153f6ecd7dd56951185e97bc8bfe46f77083b4 --- /dev/null +++ b/extract/embeddings/ec_classification/esm2_3b/meta.json @@ -0,0 +1,43 @@ +{ + "encoder": "esm2_3b", + "family": "hf_plm", + "target": "facebook/esm2_t36_3B_UR50D", + "weights": "pretrained", + "rule": "final residue states, special tokens removed, masked mean over valid residues; fp16 weights", + "env": "base", + "checkpoint": "facebook/esm2_t36_3B_UR50D", + "checkpoint_revision": "476b639933c8baad5ad09a60ac1a87f987b656fc", + "dtype": "float16", + "hidden_size": 2560, + "n_layers": 36, + "n_parameters": 2835070881, + "inputs_passed": "amino-acid sequence only", + "task": "ec_classification", + "date": "2026-09-20 11:49", + "seconds": 396.5, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/ec_classification.csv", + "rows": "stage1 == 1", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "test": 3000, + "train": 6000, + "valid": 1500 + }, + "health": { + "n_rows": 10500, + "dim": 2560, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 8993, + "numerical_rank": 2559, + "max_abs": 14.567831993103027 + }, + "input_audit": { + "rel_change_jitter_1A": 0.0, + "rel_change_coord_swap": 0.0, + "rel_change_seq_shuffle": 0.16059037802733606, + "rel_change_rigid_motion": 0.0, + "verdict": "pass" + } +} \ No newline at end of file diff --git a/extract/embeddings/ec_classification/esm2_650m/ids_test.txt b/extract/embeddings/ec_classification/esm2_650m/ids_test.txt new file mode 100644 index 0000000000000000000000000000000000000000..993b4bd08ef0489a31e83c9cefd90453a8a3e1d8 --- /dev/null +++ b/extract/embeddings/ec_classification/esm2_650m/ids_test.txt @@ -0,0 +1,3000 @@ +5e1q_B +1vnc_A +1vm6_D +1vm6_C +1vm6_A +1vlp_D +1vlp_C +1vlp_B +1vlp_A +5oba_O +5oba_S +5obb_G +5obb_L +1vjd_A +1vjc_A +4jko_B +1vne_A +1vnh_A 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"n_parameters": 7737401, + "inputs_passed": "amino-acid sequence only", + "task": "ec_classification", + "date": "2026-09-20 11:40", + "seconds": 14.2, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/ec_classification.csv", + "rows": "stage1 == 1", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "test": 3000, + "train": 6000, + "valid": 1500 + }, + "health": { + "n_rows": 10500, + "dim": 320, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 8868, + "numerical_rank": 319, + "max_abs": 5.3785858154296875 + }, + "input_audit": { + "rel_change_jitter_1A": 0.0, + "rel_change_coord_swap": 0.0, + "rel_change_seq_shuffle": 0.2041863371369027, + "rel_change_rigid_motion": 0.0, + "verdict": "pass" + } +} \ No newline at end of file diff --git a/extract/embeddings/ec_classification/esm3/ids_test.txt 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b/extract/embeddings/ec_classification/esm3/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..75d26b96095836d343c2cd99ce11ed3d4e81c253 --- /dev/null +++ b/extract/embeddings/ec_classification/esm3/meta.json @@ -0,0 +1,41 @@ +{ + "encoder": "esm3", + "family": "patched", + "target": "esm3_inproc", + "weights": "pretrained", + "rule": "final trunk residue embeddings, sequence and structure tracks", + "env": "base", + "checkpoint": "esm3-sm-open-v1/data/weights/esm3_sm_open_v1.pth", + "dtype": "bfloat16", + "n_parameters": 1401735748, + "inputs_passed": "sequence track: true residues; structure track: VQ-VAE tokens from the real backbone (N, CA, C, O, CB) plus coordinates for geometric attention; function, SASA and secondary-structure tracks at their defaults", + "patch": "patched/esm3_inproc.py", + "task": "ec_classification", + "date": "2026-09-20 12:28", + "seconds": 412.3, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/ec_classification.csv", + "rows": "stage1 == 1", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "test": 3000, + "train": 6000, + "valid": 1500 + }, + "health": { + "n_rows": 10500, + "dim": 1536, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 10499, + "numerical_rank": 1536, + "max_abs": 9116.4443359375 + }, + "input_audit": { + "rel_change_jitter_1A": 0.3911045424821484, + "rel_change_coord_swap": 0.1052052461015038, + "rel_change_seq_shuffle": 0.23244728451209695, + "rel_change_rigid_motion": 0.0020265780064980155, + "verdict": "pass" + } +} diff --git a/extract/embeddings/ec_classification/esm_if1/ids_test.txt b/extract/embeddings/ec_classification/esm_if1/ids_test.txt new file mode 100644 index 0000000000000000000000000000000000000000..993b4bd08ef0489a31e83c9cefd90453a8a3e1d8 --- /dev/null +++ b/extract/embeddings/ec_classification/esm_if1/ids_test.txt @@ -0,0 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b/extract/embeddings/ec_classification/esm_if1/meta.json @@ -0,0 +1,38 @@ +{ + "encoder": "esm_if1", + "family": "registry", + "target": "esm_if", + "weights": "pretrained", + "rule": "GVP-Transformer encoder output before decoding", + "env": "base", + "weights_sha256": "0edb76de890a0108", + "n_parameters": 141662150, + "task": "ec_classification", + "date": "2026-09-20 12:21", + "seconds": 543.6, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/ec_classification.csv", + "rows": "stage1 == 1", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "test": 3000, + "train": 6000, + "valid": 1500 + }, + "health": { + "n_rows": 10500, + "dim": 512, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 10500, + "numerical_rank": 511, + "max_abs": 1.0864143371582031 + }, + "input_audit": { + "rel_change_jitter_1A": 1.503882278608584, + "rel_change_coord_swap": 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"date": "2026-09-20 12:23", + "seconds": 24.2, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/ec_classification.csv", + "rows": "stage1 == 1", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "test": 3000, + "train": 6000, + "valid": 1500 + }, + "health": { + "n_rows": 10500, + "dim": 20, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 10454, + "numerical_rank": 19, + "max_abs": 0.9649122953414917 + }, + "input_audit": { + "rel_change_jitter_1A": 0.7178714286952135, + "rel_change_coord_swap": 0.49931369393859204, + "rel_change_seq_shuffle": 0.0, + "rel_change_rigid_motion": 0.0, + "verdict": "pass" + } +} \ No newline at end of file diff --git a/extract/embeddings/ec_classification/foldvision/ids_test.txt b/extract/embeddings/ec_classification/foldvision/ids_test.txt new file mode 100644 index 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b/extract/embeddings/ec_classification/foldvision/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..80512d38c7c23050af46f72a167e8289e191ed9f --- /dev/null +++ b/extract/embeddings/ec_classification/foldvision/meta.json @@ -0,0 +1,42 @@ +{ + "encoder": "foldvision", + "family": "patched", + "target": "foldvision_global", + "weights": "pretrained", + "rule": "native FoldVisionEncoder.encode global embedding; no residue states", + "env": "base", + "checkpoint": "AlexanderKroll/foldvision-encoder", + "n_parameters": 122226304, + "inputs_passed": "the structure file as given (all atoms present in it), voxelised by FoldVision's own preprocessing", + "patch": "patched/foldvision_global.py", + "residue_level": false, + "pose": "principal-axis pose with fixed axis signs, applied to the structure file before voxelisation", + "task": "ec_classification", + "date": "2026-09-20 13:00", + "seconds": 2253.2, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/ec_classification.csv", + "rows": "stage1 == 1", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "test": 3000, + "train": 6000, + "valid": 1500 + }, + "health": { + "n_rows": 10500, + "dim": 1024, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 10495, + "numerical_rank": 1024, + "max_abs": 4.689962863922119 + }, + "input_audit": { + "rel_change_jitter_1A": 0.9399117827415466, + "rel_change_coord_swap": 0.19160349667072296, + "rel_change_seq_shuffle": 0.029323811642825603, + "rel_change_rigid_motion": 0.0002744854864431545, + "verdict": "pass" + } +} \ No newline at end of file diff --git a/extract/embeddings/ec_classification/gcpnet_pretrained/ids_test.txt b/extract/embeddings/ec_classification/gcpnet_pretrained/ids_test.txt new file mode 100644 index 0000000000000000000000000000000000000000..993b4bd08ef0489a31e83c9cefd90453a8a3e1d8 --- /dev/null +++ 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100644 index 0000000000000000000000000000000000000000..019b07030a3dceced9721cb0c8fa84c6808fa6f6 --- /dev/null +++ b/extract/embeddings/ec_classification/gcpnet_pretrained/meta.json @@ -0,0 +1,43 @@ +{ + "encoder": "gcpnet_pretrained", + "family": "patched", + "target": "gcpnet_official", + "weights": "pretrained", + "rule": "official PSR model; 100 scalar channels + 16 vector norms, mean over the heavy atoms of each residue", + "env": "base", + "checkpoint": "external_repos/GCPNet/checkpoints/PSR/model_epoch_115_localpearson_0_616_localspearman_0_532_localkendall_0_385_globalpearson_0_871_globalspearman_0_869_globalkendall_0_676.ckpt", + "checkpoint_sha256": "ff7b73be01fb57d5", + "checkpoint_loaded_by": "strict=True", + "weights_sha256": "15bd126ac55f26a2", + "n_parameters": 1153181, + "inputs_passed": "all heavy atoms of the structure file (elements and coordinates); residue identity enters through side-chain atoms", + "patch": "patched/gcpnet_official.py", + "task": 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b/extract/embeddings/ec_classification/gcpnet_random/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..d165298e22b1a14ec9f0d67d196986851e7f6e98 --- /dev/null +++ b/extract/embeddings/ec_classification/gcpnet_random/meta.json @@ -0,0 +1,43 @@ +{ + "encoder": "gcpnet_random", + "family": "patched", + "target": "gcpnet_official_random", + "weights": "random", + "rule": "official architecture, random weights; 100 scalar channels + 16 vector norms per residue", + "env": "base", + "checkpoint": null, + "checkpoint_sha256": null, + "checkpoint_loaded_by": "none (random weights, fixed seed)", + "weights_sha256": "cdec9adf86f7cd39", + "n_parameters": 1153181, + "inputs_passed": "all heavy atoms of the structure file (elements and coordinates); residue identity enters through side-chain atoms", + "patch": "patched/gcpnet_official.py", + "task": "ec_classification", + "date": "2026-09-20 12:12", + "seconds": 1294.7, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/ec_classification.csv", + "rows": "stage1 == 1", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "test": 3000, + "train": 6000, + "valid": 1500 + }, + "health": { + "n_rows": 10500, + "dim": 116, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 10498, + "numerical_rank": 116, + "max_abs": 2.1283929347991943 + }, + "input_audit": { + "rel_change_jitter_1A": 0.06854108721017838, + "rel_change_coord_swap": 0.005355736007913947, + "rel_change_seq_shuffle": 0.0014149971539154649, + "rel_change_rigid_motion": 1.3336670690478059e-05, + "verdict": "pass" + } +} \ No newline at end of file diff --git a/extract/embeddings/ec_classification/gearnet/ids_test.txt b/extract/embeddings/ec_classification/gearnet/ids_test.txt new file mode 100644 index 0000000000000000000000000000000000000000..993b4bd08ef0489a31e83c9cefd90453a8a3e1d8 --- /dev/null +++ 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0000000000000000000000000000000000000000..1fbe2a727f42f2015f7a75edfed28a1cdea9487a --- /dev/null +++ b/extract/embeddings/ec_classification/gearnet/meta.json @@ -0,0 +1,39 @@ +{ + "encoder": "gearnet", + "family": "registry", + "target": "gearnet", + "weights": "random", + "rule": "final invariant node states of the wrapper, masked mean over valid residues", + "env": "base", + "seed": 20260919, + "weights_sha256": "c0af89eafe340139", + "n_parameters": 6641408, + "task": "ec_classification", + "date": "2026-09-20 11:50", + "seconds": 35.9, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/ec_classification.csv", + "rows": "stage1 == 1", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "test": 3000, + "train": 6000, + "valid": 1500 + }, + "health": { + "n_rows": 10500, + "dim": 512, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 10490, + 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wrapper, masked mean over valid residues", + "env": "base", + "checkpoint": "checkpoints/gearnet/mc_gearnet_edge.pth", + "checkpoint_sha256": "6dc11e2db6eff3c9", + "checkpoint_loaded_by": "wrapper load_pretrained()", + "weights_sha256": "9eaaa8a2c8a79a37", + "n_parameters": 20145635, + "task": "ec_classification", + "date": "2026-09-20 12:50", + "seconds": 3220.1, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/ec_classification.csv", + "rows": "stage1 == 1", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "test": 3000, + "train": 6000, + "valid": 1500 + }, + "health": { + "n_rows": 10500, + "dim": 512, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 10491, + "numerical_rank": 512, + "max_abs": 230.4438934326172 + }, + "input_audit": { + "rel_change_jitter_1A": 0.6126984392243746, + "rel_change_coord_swap": 0.8348703678855703, + 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"manifest": "manifest/ec_classification.csv", + "rows": "stage1 == 1", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "test": 3000, + "train": 6000, + "valid": 1500 + }, + "health": { + "n_rows": 10500, + "dim": 116, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 10496, + "numerical_rank": 115, + "max_abs": 2.8747050762176514 + }, + "input_audit": { + "rel_change_jitter_1A": 0.031185461271423555, + "rel_change_coord_swap": 0.006320151100567703, + "rel_change_seq_shuffle": 0.002777472080823019, + "rel_change_rigid_motion": 8.660755294108896e-08, + "verdict": "pass" + } +} \ No newline at end of file diff --git a/extract/embeddings/ec_classification/ipa/ids_test.txt b/extract/embeddings/ec_classification/ipa/ids_test.txt new file mode 100644 index 0000000000000000000000000000000000000000..993b4bd08ef0489a31e83c9cefd90453a8a3e1d8 --- /dev/null +++ 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b/extract/embeddings/ec_classification/ipa/meta.json @@ -0,0 +1,39 @@ +{ + "encoder": "ipa", + "family": "registry", + "target": "ipa", + "weights": "random", + "rule": "final invariant node states of the wrapper, masked mean over valid residues; input in canonical pose", + "env": "base", + "seed": 20260919, + "weights_sha256": "e78c71b9309a3464", + "n_parameters": 648016, + "task": "ec_classification", + "date": "2026-09-20 11:50", + "seconds": 28.2, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/ec_classification.csv", + "rows": "stage1 == 1", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "test": 3000, + "train": 6000, + "valid": 1500 + }, + "health": { + "n_rows": 10500, + "dim": 128, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 10497, + "numerical_rank": 127, + "max_abs": 1.6419694423675537 + }, + "input_audit": { + 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a/extract/embeddings/ec_classification/ipa_pretrained/ids_valid.txt b/extract/embeddings/ec_classification/ipa_pretrained/ids_valid.txt new file mode 100644 index 0000000000000000000000000000000000000000..78bd2f226b9492e86138506e1edc9ec3e9b25fb7 --- /dev/null +++ b/extract/embeddings/ec_classification/ipa_pretrained/ids_valid.txt @@ -0,0 +1,1500 @@ +5lr8_B +5lr8_A +3hpx_B +3itn_A +2o1p_B +2o7r_A +3ifc_D +4l28_B +1xky_B +3b5b_A +3zu3_A +4jj8_A +4c1p_A +5lp7_B +1xn1_B +5lp7_C +5lp7_D +1ygb_A +6hsf_A +3zmc_A +3uk2_A +3b5b_B +6nxc_A +3zu2_A +3ifc_C +5css_C +3s3f_B +1y89_A +1x1o_B +3rgw_S +1x1o_C +3b8b_A +1h74_B +5nbs_B +6gdf_A +4qty_A +1h74_A +1h73_A +2o86_A +6gde_A +1xmg_C +1xmg_D +1xmf_C +5cdt_B +3s3h_B +3ifc_B +3bdf_B +5mgh_A +3bdg_A +4krc_A +4l27_B +1xn1_G +1xn1_C +2o2k_B +2o2k_A +5cpt_A +1ye9_K +1ye9_I +5czj_B +5mgw_A +5cpt_B +1ye9_C +3jst_B +6h4h_A +5ojg_B +5oji_A +1cjl_A +1xkb_D +1xl9_D +1gqf_A +5cds_A +4l3v_C +1cp2_B +5cdg_A +4kbl_A +4kbl_B +1xky_C +4kc9_A +1i2d_B +3ijw_A +1i2d_A 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+1ajb_B +1ajb_A diff --git a/extract/embeddings/ec_classification/mace/meta.json b/extract/embeddings/ec_classification/mace/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..cd5840b38b1ba7a239b5a08172a20dca11551af4 --- /dev/null +++ b/extract/embeddings/ec_classification/mace/meta.json @@ -0,0 +1,39 @@ +{ + "encoder": "mace", + "family": "registry", + "target": "mace", + "weights": "random", + "rule": "final invariant node states of the wrapper, masked mean over valid residues", + "env": "base", + "seed": 20260919, + "weights_sha256": "e8e9d6fd9722cc4e", + "n_parameters": 584064, + "task": "ec_classification", + "date": "2026-09-20 11:50", + "seconds": 24.1, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/ec_classification.csv", + "rows": "stage1 == 1", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "test": 3000, + "train": 6000, + "valid": 1500 + }, + "health": { + "n_rows": 10500, + "dim": 128, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 10495, + "numerical_rank": 127, + "max_abs": 1.0684669017791748 + }, + "input_audit": { + "rel_change_jitter_1A": 0.014915865242322838, + "rel_change_coord_swap": 0.05683945173750876, + "rel_change_seq_shuffle": 0.0523291422188011, + "rel_change_rigid_motion": 1.3602486243731065e-07, + "verdict": "pass" + } +} \ No newline at end of file diff --git a/extract/embeddings/ec_classification/pottsmpnn/ids_test.txt b/extract/embeddings/ec_classification/pottsmpnn/ids_test.txt new file mode 100644 index 0000000000000000000000000000000000000000..993b4bd08ef0489a31e83c9cefd90453a8a3e1d8 --- /dev/null +++ b/extract/embeddings/ec_classification/pottsmpnn/ids_test.txt @@ -0,0 +1,3000 @@ +5e1q_B +1vnc_A +1vm6_D +1vm6_C +1vm6_A +1vlp_D +1vlp_C +1vlp_B +1vlp_A +5oba_O +5oba_S +5obb_G +5obb_L +1vjd_A +1vjc_A +4jko_B +1vne_A +1vnh_A +5o5l_D +5o5l_J +1w19_C +5o7d_A 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layers, masked mean", + "env": "base", + "seed": 20260919, + "weights_sha256": "fd9636d73a1e9994", + "n_parameters": 1712085, + "task": "ec_classification", + "date": "2026-09-20 11:52", + "seconds": 38.3, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/ec_classification.csv", + "rows": "stage1 == 1", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "test": 3000, + "train": 6000, + "valid": 1500 + }, + "health": { + "n_rows": 10500, + "dim": 128, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 10499, + "numerical_rank": 127, + "max_abs": 3.1649010181427 + }, + "input_audit": { + "rel_change_jitter_1A": 0.07189607480629943, + "rel_change_coord_swap": 0.06452992568345384, + "rel_change_seq_shuffle": 0.0, + "rel_change_rigid_motion": 1.150863828075338e-07, + "verdict": "pass" + } +} \ No newline at end of file diff --git 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manifest/coverage.csv)", + "n_per_split": { + "test": 3000, + "train": 6000, + "valid": 1500 + }, + "health": { + "n_rows": 10500, + "dim": 128, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 10495, + "numerical_rank": 127, + "max_abs": 2.656986951828003 + }, + "input_audit": { + "rel_change_jitter_1A": 0.5082692283690026, + "rel_change_coord_swap": 0.13421373340726975, + "rel_change_seq_shuffle": 0.0, + "rel_change_rigid_motion": 1.330835728765909e-07, + "verdict": "pass" + } +} \ No newline at end of file diff --git a/extract/embeddings/ec_classification/pottsmpnn_pretrained/ids_test.txt b/extract/embeddings/ec_classification/pottsmpnn_pretrained/ids_test.txt new file mode 100644 index 0000000000000000000000000000000000000000..993b4bd08ef0489a31e83c9cefd90453a8a3e1d8 --- /dev/null +++ b/extract/embeddings/ec_classification/pottsmpnn_pretrained/ids_test.txt @@ -0,0 +1,3000 @@ +5e1q_B +1vnc_A +1vm6_D +1vm6_C +1vm6_A +1vlp_D +1vlp_C +1vlp_B +1vlp_A +5oba_O +5oba_S +5obb_G 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b/extract/embeddings/ec_classification/pottsmpnn_pretrained/meta.json @@ -0,0 +1,38 @@ +{ + "encoder": "pottsmpnn_pretrained", + "family": "registry", + "target": "pottsmpnn_pretrained", + "weights": "pretrained", + "rule": "encoder h_V, masked mean", + "env": "base", + "weights_sha256": "1cfd2bd3bed04f09", + "n_parameters": 1712085, + "task": "ec_classification", + "date": "2026-09-20 11:55", + "seconds": 102.0, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/ec_classification.csv", + "rows": "stage1 == 1", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "test": 3000, + "train": 6000, + "valid": 1500 + }, + "health": { + "n_rows": 10500, + "dim": 128, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 10495, + "numerical_rank": 127, + "max_abs": 3.3520267009735107 + }, + "input_audit": { + "rel_change_jitter_1A": 0.6454550569687352, + 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a/extract/embeddings/ec_classification/pottsmpnn_soluble/ids_valid.txt b/extract/embeddings/ec_classification/pottsmpnn_soluble/ids_valid.txt new file mode 100644 index 0000000000000000000000000000000000000000..78bd2f226b9492e86138506e1edc9ec3e9b25fb7 --- /dev/null +++ b/extract/embeddings/ec_classification/pottsmpnn_soluble/ids_valid.txt @@ -0,0 +1,1500 @@ +5lr8_B +5lr8_A +3hpx_B +3itn_A +2o1p_B +2o7r_A +3ifc_D +4l28_B +1xky_B +3b5b_A +3zu3_A +4jj8_A +4c1p_A +5lp7_B +1xn1_B +5lp7_C +5lp7_D +1ygb_A +6hsf_A +3zmc_A +3uk2_A +3b5b_B +6nxc_A +3zu2_A +3ifc_C +5css_C +3s3f_B +1y89_A +1x1o_B +3rgw_S +1x1o_C +3b8b_A +1h74_B +5nbs_B +6gdf_A +4qty_A +1h74_A +1h73_A +2o86_A +6gde_A +1xmg_C +1xmg_D +1xmf_C +5cdt_B +3s3h_B +3ifc_B +3bdf_B +5mgh_A +3bdg_A +4krc_A +4l27_B +1xn1_G +1xn1_C +2o2k_B +2o2k_A +5cpt_A +1ye9_K +1ye9_I +5czj_B +5mgw_A +5cpt_B +1ye9_C +3jst_B +6h4h_A +5ojg_B +5oji_A +1cjl_A +1xkb_D +1xl9_D +1gqf_A +5cds_A +4l3v_C +1cp2_B +5cdg_A +4kbl_A +4kbl_B +1xky_C +4kc9_A +1i2d_B +3ijw_A 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file mode 100644 index 0000000000000000000000000000000000000000..832c2ae9b5bad057f911136775dfc16e48261c14 --- /dev/null +++ b/extract/embeddings/ec_classification/prostt5/meta.json @@ -0,0 +1,43 @@ +{ + "encoder": "prostt5", + "family": "hf_plm", + "target": "Rostlab/ProstT5", + "weights": "pretrained", + "rule": "final residue states, special tokens removed, masked mean over valid residues; amino-acid track with the prefix, no 3Di input", + "env": "base", + "checkpoint": "Rostlab/ProstT5", + "checkpoint_revision": "d7d097d5bf9a993ab8f68488b4681d6ca70db9e5", + "dtype": "float16", + "hidden_size": 1024, + "n_layers": 24, + "n_parameters": 1208164352, + "inputs_passed": "amino-acid sequence only", + "task": "ec_classification", + "date": "2026-09-20 11:56", + "seconds": 173.2, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/ec_classification.csv", + "rows": "stage1 == 1", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "test": 3000, + "train": 6000, + "valid": 1500 + }, + "health": { + "n_rows": 10500, + "dim": 1024, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 8993, + "numerical_rank": 1024, + "max_abs": 1.3017895221710205 + }, + "input_audit": { + "rel_change_jitter_1A": 0.0, + "rel_change_coord_swap": 0.0, + "rel_change_seq_shuffle": 0.5110924480134234, + "rel_change_rigid_motion": 0.0, + "verdict": "pass" + } +} \ No newline at end of file diff --git a/extract/embeddings/ec_classification/protbert_bfd/ids_test.txt b/extract/embeddings/ec_classification/protbert_bfd/ids_test.txt new file mode 100644 index 0000000000000000000000000000000000000000..993b4bd08ef0489a31e83c9cefd90453a8a3e1d8 --- /dev/null +++ b/extract/embeddings/ec_classification/protbert_bfd/ids_test.txt @@ -0,0 +1,3000 @@ +5e1q_B +1vnc_A +1vm6_D +1vm6_C +1vm6_A +1vlp_D +1vlp_C +1vlp_B +1vlp_A +5oba_O +5oba_S +5obb_G +5obb_L +1vjd_A +1vjc_A +4jko_B 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"protbert_bfd", + "family": "hf_plm", + "target": "Rostlab/prot_bert_bfd", + "weights": "pretrained", + "rule": "final residue states, special tokens removed, masked mean over valid residues", + "env": "base", + "checkpoint": "Rostlab/prot_bert_bfd", + "checkpoint_revision": "6c5c8a55a52ff08a664dfd584aa1773f125a0487", + "dtype": "float32", + "hidden_size": 1024, + "n_layers": 30, + "n_parameters": 418881536, + "inputs_passed": "amino-acid sequence only", + "task": "ec_classification", + "date": "2026-09-20 11:40", + "seconds": 75.4, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/ec_classification.csv", + "rows": "stage1 == 1", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "test": 3000, + "train": 6000, + "valid": 1500 + }, + "health": { + "n_rows": 10500, + "dim": 1024, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 8868, + "numerical_rank": 1023, + "max_abs": 2.1483848094940186 + }, + "input_audit": { + "rel_change_jitter_1A": 0.0, + "rel_change_coord_swap": 0.0, + "rel_change_seq_shuffle": 0.4072423163663681, + "rel_change_rigid_motion": 0.0, + "verdict": "pass" + } +} \ No newline at end of file diff --git a/extract/embeddings/ec_classification/proteinmpnn/ids_test.txt b/extract/embeddings/ec_classification/proteinmpnn/ids_test.txt new file mode 100644 index 0000000000000000000000000000000000000000..993b4bd08ef0489a31e83c9cefd90453a8a3e1d8 --- /dev/null +++ b/extract/embeddings/ec_classification/proteinmpnn/ids_test.txt @@ -0,0 +1,3000 @@ +5e1q_B +1vnc_A +1vm6_D +1vm6_C +1vm6_A +1vlp_D +1vlp_C +1vlp_B +1vlp_A +5oba_O +5oba_S +5obb_G +5obb_L +1vjd_A +1vjc_A +4jko_B +1vne_A +1vnh_A +5o5l_D +5o5l_J +1w19_C +5o7d_A +1vzd_A +4jkl_A +1vqz_A +5o8u_A +5o8v_A +1vq3_C +1vns_A +4jkk_A +4jct_C +1vbf_D +1vbf_C +1vbf_B +4jct_B +1v9s_A +1v8v_A +1v8u_A +1v8t_A +1v8s_A +1v8n_A +1v6t_A +1v5v_B +1v5v_A +1v59_B +5oet_A 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a/extract/embeddings/ec_classification/proteinmpnn/ids_valid.txt b/extract/embeddings/ec_classification/proteinmpnn/ids_valid.txt new file mode 100644 index 0000000000000000000000000000000000000000..78bd2f226b9492e86138506e1edc9ec3e9b25fb7 --- /dev/null +++ b/extract/embeddings/ec_classification/proteinmpnn/ids_valid.txt @@ -0,0 +1,1500 @@ +5lr8_B +5lr8_A +3hpx_B +3itn_A +2o1p_B +2o7r_A +3ifc_D +4l28_B +1xky_B +3b5b_A +3zu3_A +4jj8_A +4c1p_A +5lp7_B +1xn1_B +5lp7_C +5lp7_D +1ygb_A +6hsf_A +3zmc_A +3uk2_A +3b5b_B +6nxc_A +3zu2_A +3ifc_C +5css_C +3s3f_B +1y89_A +1x1o_B +3rgw_S +1x1o_C +3b8b_A +1h74_B +5nbs_B +6gdf_A +4qty_A +1h74_A +1h73_A +2o86_A +6gde_A +1xmg_C +1xmg_D +1xmf_C +5cdt_B +3s3h_B +3ifc_B +3bdf_B +5mgh_A +3bdg_A +4krc_A +4l27_B +1xn1_G +1xn1_C +2o2k_B +2o2k_A +5cpt_A +1ye9_K +1ye9_I +5czj_B +5mgw_A +5cpt_B +1ye9_C +3jst_B +6h4h_A +5ojg_B +5oji_A +1cjl_A +1xkb_D +1xl9_D +1gqf_A +5cds_A +4l3v_C +1cp2_B +5cdg_A +4kbl_A +4kbl_B +1xky_C +4kc9_A +1i2d_B +3ijw_A +1i2d_A +6oa7_A 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"n_parameters": 1208141824, + "inputs_passed": "amino-acid sequence only", + "task": "ec_classification", + "date": "2026-09-20 11:39", + "seconds": 138.3, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/ec_classification.csv", + "rows": "stage1 == 1", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "test": 3000, + "train": 6000, + "valid": 1500 + }, + "health": { + "n_rows": 10500, + "dim": 1024, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 8993, + "numerical_rank": 1024, + "max_abs": 0.4077962040901184 + }, + "input_audit": { + "rel_change_jitter_1A": 0.0, + "rel_change_coord_swap": 0.0, + "rel_change_seq_shuffle": 0.7503630666663541, + "rel_change_rigid_motion": 0.0, + "verdict": "pass" + } +} \ No newline at end of file diff --git a/extract/embeddings/ec_classification/ref_composition/ids_test.txt 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"masked mean over all residues of the chain", + "manifest": "manifest/ec_classification.csv", + "rows": "stage1 == 1", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "test": 3000, + "train": 6000, + "valid": 1500 + }, + "health": { + "n_rows": 10500, + "dim": 1280, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 10460, + "numerical_rank": 1279, + "max_abs": 1.4501705169677734 + }, + "input_audit": { + "rel_change_jitter_1A": 0.8705030813272382, + "rel_change_coord_swap": 0.4102216970171252, + "rel_change_seq_shuffle": 0.8413755808217256, + "rel_change_rigid_motion": 0.0, + "verdict": "pass" + } +} \ No newline at end of file diff --git a/extract/embeddings/ec_classification/schnet/ids_test.txt b/extract/embeddings/ec_classification/schnet/ids_test.txt new file mode 100644 index 0000000000000000000000000000000000000000..993b4bd08ef0489a31e83c9cefd90453a8a3e1d8 --- /dev/null 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0000000000000000000000000000000000000000..7e8352646aee19c8473dd5b49ee95c4bfa890a53 --- /dev/null +++ b/extract/embeddings/ec_classification/schnet/meta.json @@ -0,0 +1,39 @@ +{ + "encoder": "schnet", + "family": "registry", + "target": "schnet", + "weights": "random", + "rule": "final invariant node states of the wrapper, masked mean over valid residues", + "env": "base", + "seed": 20260919, + "weights_sha256": "a554781da0916f60", + "n_parameters": 244480, + "task": "ec_classification", + "date": "2026-09-20 11:49", + "seconds": 31.9, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/ec_classification.csv", + "rows": "stage1 == 1", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "test": 3000, + "train": 6000, + "valid": 1500 + }, + "health": { + "n_rows": 10500, + "dim": 128, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 10495, + 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"pooling": "masked mean over all residues of the chain", + "manifest": "manifest/ec_classification.csv", + "rows": "stage1 == 1", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "test": 3000, + "train": 6000, + "valid": 1500 + }, + "health": { + "n_rows": 10500, + "dim": 128, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 10481, + "numerical_rank": 127, + "max_abs": 3.633800745010376 + }, + "input_audit": { + "rel_change_jitter_1A": 0.03591847384177822, + "rel_change_coord_swap": 0.08890220859509092, + "rel_change_seq_shuffle": 0.15717390041969298, + "rel_change_rigid_motion": 1.1039813563927013e-07, + "verdict": "pass" + } +} \ No newline at end of file diff --git a/extract/embeddings/ec_classification/tfn_pretrained/ids_test.txt b/extract/embeddings/ec_classification/tfn_pretrained/ids_test.txt new file mode 100644 index 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a/extract/embeddings/ec_classification/tfn_pretrained/meta.json b/extract/embeddings/ec_classification/tfn_pretrained/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..4c22d41c3539ce0a07828b13d0023a622dc7762d --- /dev/null +++ b/extract/embeddings/ec_classification/tfn_pretrained/meta.json @@ -0,0 +1,41 @@ +{ + "encoder": "tfn_pretrained", + "family": "registry", + "target": "tfn_pretrained", + "weights": "pretrained", + "rule": "final invariant node states of the wrapper, masked mean over valid residues", + "env": "base", + "checkpoint": "checkpoints/tfn_pretrained/best.pt", + "checkpoint_sha256": "17af58de61a4674c", + "checkpoint_loaded_by": "strict load of 'encoder_state': 39 of 39 tensors", + "weights_sha256": "a7afc00e258bf380", + "n_parameters": 250880, + "task": "ec_classification", + "date": "2026-09-20 11:57", + "seconds": 31.6, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/ec_classification.csv", + "rows": "stage1 == 1", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "test": 3000, + "train": 6000, + "valid": 1500 + }, + "health": { + "n_rows": 10500, + "dim": 128, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 10461, + "numerical_rank": 109, + "max_abs": 1.2454978227615356 + }, + "input_audit": { + "rel_change_jitter_1A": 0.03822254259765288, + "rel_change_coord_swap": 0.07263557718031344, + "rel_change_seq_shuffle": 0.28095590115681024, + "rel_change_rigid_motion": 9.398912978432116e-08, + "verdict": "pass" + } +} diff --git a/extract/embeddings/go_bp/ankh_base/ids_test.txt b/extract/embeddings/go_bp/ankh_base/ids_test.txt new file mode 100644 index 0000000000000000000000000000000000000000..251e9419b51fb51d5c3c81d29efbffc6128e3efb --- /dev/null +++ b/extract/embeddings/go_bp/ankh_base/ids_test.txt @@ -0,0 +1,2903 @@ +11as_A +2fvl_A +5kdw_A +2fv8_A +5keg_A +2fsi_A +5kjs_A 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+ "task": "go_bp", + "date": "2026-09-20 13:37", + "seconds": 118.0, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/go_bp.csv", + "rows": "stage1 == 1", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "test": 2903, + "train": 6000, + "valid": 1500 + }, + "health": { + "n_rows": 10403, + "dim": 768, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 10385, + "numerical_rank": 768, + "max_abs": 0.8755316138267517 + }, + "input_audit": { + "rel_change_jitter_1A": 0.0, + "rel_change_coord_swap": 0.0, + "rel_change_seq_shuffle": 0.5002829140921271, + "rel_change_rigid_motion": 0.0, + "verdict": "pass" + } +} \ No newline at end of file diff --git a/extract/embeddings/go_bp/cdconv/ids_test.txt b/extract/embeddings/go_bp/cdconv/ids_test.txt new file mode 100644 index 0000000000000000000000000000000000000000..251e9419b51fb51d5c3c81d29efbffc6128e3efb 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"pooling": "masked mean over all residues of the chain", + "manifest": "manifest/go_bp.csv", + "rows": "stage1 == 1", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "test": 2903, + "train": 6000, + "valid": 1500 + }, + "health": { + "n_rows": 10403, + "dim": 256, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 10403, + "numerical_rank": 256, + "max_abs": 0.22707928717136383 + }, + "input_audit": { + "rel_change_jitter_1A": 0.0015725427074357867, + "rel_change_coord_swap": 0.011715237982571125, + "rel_change_seq_shuffle": 0.004441945347934961, + "rel_change_rigid_motion": 7.49465343119482e-08, + "verdict": "pass" + } +} \ No newline at end of file diff --git a/extract/embeddings/go_bp/dimenet/ids_test.txt b/extract/embeddings/go_bp/dimenet/ids_test.txt new file mode 100644 index 0000000000000000000000000000000000000000..251e9419b51fb51d5c3c81d29efbffc6128e3efb --- /dev/null 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+ "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/go_bp.csv", + "rows": "stage1 == 1", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "test": 2903, + "train": 6000, + "valid": 1500 + }, + "health": { + "n_rows": 10403, + "dim": 128, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 10403, + "numerical_rank": 127, + "max_abs": 0.9039861559867859 + }, + "input_audit": { + "rel_change_jitter_1A": 0.00359466125781171, + "rel_change_coord_swap": 0.005332541273893109, + "rel_change_seq_shuffle": 0.01124036381104809, + "rel_change_rigid_motion": 1.23831448402748e-07, + "verdict": "pass" + } +} \ No newline at end of file diff --git a/extract/embeddings/go_bp/esm2_150m/ids_test.txt b/extract/embeddings/go_bp/esm2_150m/ids_test.txt new file mode 100644 index 0000000000000000000000000000000000000000..251e9419b51fb51d5c3c81d29efbffc6128e3efb --- /dev/null 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"a695f6045e2e32885fa60af20c13cb35398ce30c", + "dtype": "float32", + "hidden_size": 640, + "n_layers": 30, + "n_parameters": 148385241, + "inputs_passed": "amino-acid sequence only", + "task": "go_bp", + "date": "2026-09-20 13:30", + "seconds": 55.8, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/go_bp.csv", + "rows": "stage1 == 1", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "test": 2903, + "train": 6000, + "valid": 1500 + }, + "health": { + "n_rows": 10403, + "dim": 640, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 10384, + "numerical_rank": 639, + "max_abs": 7.437983989715576 + }, + "input_audit": { + "rel_change_jitter_1A": 0.0, + "rel_change_coord_swap": 0.0, + "rel_change_seq_shuffle": 0.23306057014528236, + "rel_change_rigid_motion": 0.0, + "verdict": "pass" + } +} \ No newline at end of file diff --git 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"pretrained", + "rule": "final residue states, special tokens removed, masked mean over valid residues", + "env": "base", + "checkpoint": "facebook/esm2_t33_650M_UR50D", + "checkpoint_revision": "08e4846e537177426273712802403f7ba8261b6c", + "dtype": "float32", + "hidden_size": 1280, + "n_layers": 33, + "n_parameters": 650714261, + "inputs_passed": "amino-acid sequence only", + "task": "go_bp", + "date": "2026-09-20 13:32", + "seconds": 141.7, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/go_bp.csv", + "rows": "stage1 == 1", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "test": 2903, + "train": 6000, + "valid": 1500 + }, + "health": { + "n_rows": 10403, + "dim": 1280, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 10384, + "numerical_rank": 1279, + "max_abs": 8.868157386779785 + }, + "input_audit": { + "rel_change_jitter_1A": 0.0, + "rel_change_coord_swap": 0.0, + "rel_change_seq_shuffle": 0.18661678857220632, + "rel_change_rigid_motion": 0.0, + "verdict": "pass" + } +} \ No newline at end of file diff --git a/extract/embeddings/go_bp/esm2_8m/ids_test.txt b/extract/embeddings/go_bp/esm2_8m/ids_test.txt new file mode 100644 index 0000000000000000000000000000000000000000..251e9419b51fb51d5c3c81d29efbffc6128e3efb --- /dev/null +++ b/extract/embeddings/go_bp/esm2_8m/ids_test.txt @@ -0,0 +1,2903 @@ +11as_A +2fvl_A +5kdw_A +2fv8_A +5keg_A +2fsi_A +5kjs_A +2fwm_X +2fq1_A +5kpt_A +5kpw_E +5kq4_D +2fj9_A +2fhg_A +2fge_A +2fp2_A +5kcv_A +5kbw_A +2fyo_A +2gf0_A +2gdz_A +2gbg_A +5jzv_A +2gae_A +2g9b_A +5k22_A +5k23_A +2g5w_A +2g3t_A +2g2o_A +2g2b_A +5k98_A +5kar_A +5kb6_A +5kuf_A +2gf5_A +2fem_A +2fbq_A +5l8w_A +5la7_A +2exx_A +2exu_A +2ex6_A +2ewn_A +2f11_A +5lbt_A +2evl_A +2et1_A +2esb_A +5ld2_D +2erv_A +2el9_A +2ew1_A +5l8o_A +2f2p_A +5l7m_A +5kzw_A +5l0v_A +5l13_A +2f9y_B +2f9l_A +2f9j_A +2f9g_A +2f8a_A +5l3d_A +2f7s_A 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b/extract/embeddings/go_bp/esm2_8m/meta.json @@ -0,0 +1,43 @@ +{ + "encoder": "esm2_8m", + "family": "hf_plm", + "target": "facebook/esm2_t6_8M_UR50D", + "weights": "pretrained", + "rule": "final residue states, special tokens removed, masked mean over valid residues", + "env": "base", + "checkpoint": "facebook/esm2_t6_8M_UR50D", + "checkpoint_revision": "c731040fcd8d73dceaa04b0a8e6329b345b0f5df", + "dtype": "float32", + "hidden_size": 320, + "n_layers": 6, + "n_parameters": 7737401, + "inputs_passed": "amino-acid sequence only", + "task": "go_bp", + "date": "2026-09-20 13:28", + "seconds": 10.5, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/go_bp.csv", + "rows": "stage1 == 1", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "test": 2903, + "train": 6000, + "valid": 1500 + }, + "health": { + "n_rows": 10403, + "dim": 320, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 10384, + "numerical_rank": 319, + "max_abs": 5.358527660369873 + }, + "input_audit": { + "rel_change_jitter_1A": 0.0, + "rel_change_coord_swap": 0.0, + "rel_change_seq_shuffle": 0.2041863371369027, + "rel_change_rigid_motion": 0.0, + "verdict": "pass" + } +} \ No newline at end of file diff --git a/extract/embeddings/go_bp/esm3/ids_test.txt b/extract/embeddings/go_bp/esm3/ids_test.txt new file mode 100644 index 0000000000000000000000000000000000000000..251e9419b51fb51d5c3c81d29efbffc6128e3efb --- /dev/null +++ b/extract/embeddings/go_bp/esm3/ids_test.txt @@ -0,0 +1,2903 @@ +11as_A +2fvl_A +5kdw_A +2fv8_A +5keg_A +2fsi_A +5kjs_A +2fwm_X +2fq1_A +5kpt_A +5kpw_E +5kq4_D +2fj9_A +2fhg_A +2fge_A +2fp2_A +5kcv_A +5kbw_A +2fyo_A +2gf0_A +2gdz_A +2gbg_A +5jzv_A +2gae_A +2g9b_A +5k22_A +5k23_A +2g5w_A +2g3t_A +2g2o_A +2g2b_A +5k98_A +5kar_A +5kb6_A +5kuf_A +2gf5_A +2fem_A +2fbq_A +5l8w_A +5la7_A +2exx_A +2exu_A +2ex6_A +2ewn_A +2f11_A +5lbt_A +2evl_A 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index 0000000000000000000000000000000000000000..863e2dc9909174831a08fd8a8c7e99ed1dc9ca48 --- /dev/null +++ b/extract/embeddings/go_bp/esm3/meta.json @@ -0,0 +1,41 @@ +{ + "encoder": "esm3", + "family": "patched", + "target": "esm3_inproc", + "weights": "pretrained", + "rule": "final trunk residue embeddings, sequence and structure tracks", + "env": "base", + "checkpoint": "esm3-sm-open-v1/data/weights/esm3_sm_open_v1.pth", + "dtype": "bfloat16", + "n_parameters": 1401735748, + "inputs_passed": "sequence track: true residues; structure track: VQ-VAE tokens from the real backbone (N, CA, C, O, CB) plus coordinates for geometric attention; function, SASA and secondary-structure tracks at their defaults", + "patch": "patched/esm3_inproc.py", + "task": "go_bp", + "date": "2026-09-20 14:12", + "seconds": 372.0, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/go_bp.csv", + "rows": "stage1 == 1", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "test": 2903, + "train": 6000, + "valid": 1500 + }, + "health": { + "n_rows": 10403, + "dim": 1536, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 10403, + "numerical_rank": 1536, + "max_abs": 9314.4931640625 + }, + "input_audit": { + "rel_change_jitter_1A": 0.3911045424821484, + "rel_change_coord_swap": 0.1052052461015038, + "rel_change_seq_shuffle": 0.23244728451209695, + "rel_change_rigid_motion": 0.0020265780064980155, + "verdict": "pass" + } +} diff --git a/extract/embeddings/go_bp/esm_if1/ids_train.txt b/extract/embeddings/go_bp/esm_if1/ids_train.txt new file mode 100644 index 0000000000000000000000000000000000000000..9f89434bf45208b94236dfd6d4e4d1d17fbc3a17 --- /dev/null +++ b/extract/embeddings/go_bp/esm_if1/ids_train.txt @@ -0,0 +1,6000 @@ +4o8j_A +4o1o_A +4l18_A +6ijo_1 +4nwk_A +4nwo_A +4o2z_A +5ybh_A +4nup_A +4nvq_A +4l00_A +4nx9_A +5z50_A +4l1d_A +4l1c_A +5z51_B +4o1r_A +4o6x_A 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0.49931369393859204, + "rel_change_seq_shuffle": 0.0, + "rel_change_rigid_motion": 0.0, + "verdict": "pass" + } +} \ No newline at end of file diff --git a/extract/embeddings/go_bp/foldvision/ids_test.txt b/extract/embeddings/go_bp/foldvision/ids_test.txt new file mode 100644 index 0000000000000000000000000000000000000000..251e9419b51fb51d5c3c81d29efbffc6128e3efb --- /dev/null +++ b/extract/embeddings/go_bp/foldvision/ids_test.txt @@ -0,0 +1,2903 @@ +11as_A +2fvl_A +5kdw_A +2fv8_A +5keg_A +2fsi_A +5kjs_A +2fwm_X +2fq1_A +5kpt_A +5kpw_E +5kq4_D +2fj9_A +2fhg_A +2fge_A +2fp2_A +5kcv_A +5kbw_A +2fyo_A +2gf0_A +2gdz_A +2gbg_A +5jzv_A +2gae_A +2g9b_A +5k22_A +5k23_A +2g5w_A +2g3t_A +2g2o_A +2g2b_A +5k98_A +5kar_A +5kb6_A +5kuf_A +2gf5_A +2fem_A +2fbq_A +5l8w_A +5la7_A +2exx_A +2exu_A +2ex6_A +2ewn_A +2f11_A +5lbt_A +2evl_A +2et1_A +2esb_A +5ld2_D +2erv_A +2el9_A +2ew1_A +5l8o_A +2f2p_A +5l7m_A +5kzw_A +5l0v_A +5l13_A +2f9y_B +2f9l_A +2f9j_A +2f9g_A +2f8a_A +5l3d_A +2f7s_A +2f7k_A +2f73_A 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--- /dev/null +++ b/extract/embeddings/go_bp/foldvision/meta.json @@ -0,0 +1,42 @@ +{ + "encoder": "foldvision", + "family": "patched", + "target": "foldvision_global", + "weights": "pretrained", + "rule": "native FoldVisionEncoder.encode global embedding; no residue states", + "env": "base", + "checkpoint": "AlexanderKroll/foldvision-encoder", + "n_parameters": 122226304, + "inputs_passed": "the structure file as given (all atoms present in it), voxelised by FoldVision's own preprocessing", + "patch": "patched/foldvision_global.py", + "residue_level": false, + "pose": "principal-axis pose with fixed axis signs, applied to the structure file before voxelisation", + "task": "go_bp", + "date": "2026-09-20 14:40", + "seconds": 1920.7, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/go_bp.csv", + "rows": "stage1 == 1", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "test": 2903, + "train": 6000, + "valid": 1500 + }, + "health": { + "n_rows": 10403, + "dim": 1024, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 10403, + "numerical_rank": 1024, + "max_abs": 4.619431495666504 + }, + "input_audit": { + "rel_change_jitter_1A": 0.9399117827415466, + "rel_change_coord_swap": 0.19160349667072296, + "rel_change_seq_shuffle": 0.029323811642825603, + "rel_change_rigid_motion": 0.0002744854864431545, + "verdict": "pass" + } +} \ No newline at end of file diff --git a/extract/embeddings/go_bp/gcpnet_random/ids_test.txt b/extract/embeddings/go_bp/gcpnet_random/ids_test.txt new file mode 100644 index 0000000000000000000000000000000000000000..251e9419b51fb51d5c3c81d29efbffc6128e3efb --- /dev/null +++ b/extract/embeddings/go_bp/gcpnet_random/ids_test.txt @@ -0,0 +1,2903 @@ +11as_A +2fvl_A +5kdw_A +2fv8_A +5keg_A +2fsi_A +5kjs_A +2fwm_X +2fq1_A +5kpt_A +5kpw_E +5kq4_D +2fj9_A +2fhg_A +2fge_A +2fp2_A +5kcv_A +5kbw_A +2fyo_A +2gf0_A 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atoms", + "patch": "patched/gcpnet_official.py", + "task": "go_bp", + "date": "2026-09-20 13:56", + "seconds": 816.8, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/go_bp.csv", + "rows": "stage1 == 1", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "test": 2903, + "train": 6000, + "valid": 1500 + }, + "health": { + "n_rows": 10403, + "dim": 116, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 10403, + "numerical_rank": 116, + "max_abs": 2.1583645343780518 + }, + "input_audit": { + "rel_change_jitter_1A": 0.06854108721017838, + "rel_change_coord_swap": 0.005355732282623649, + "rel_change_seq_shuffle": 0.0014149992493912578, + "rel_change_rigid_motion": 1.33387184177991e-05, + "verdict": "pass" + } +} \ No newline at end of file diff --git a/extract/embeddings/go_bp/gearnet/ids_test.txt b/extract/embeddings/go_bp/gearnet/ids_test.txt new file 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"weights_sha256": "c0af89eafe340139", + "n_parameters": 6641408, + "task": "go_bp", + "date": "2026-09-20 13:42", + "seconds": 33.7, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/go_bp.csv", + "rows": "stage1 == 1", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "test": 2903, + "train": 6000, + "valid": 1500 + }, + "health": { + "n_rows": 10403, + "dim": 512, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 10403, + "numerical_rank": 511, + "max_abs": 2.323525905609131 + }, + "input_audit": { + "rel_change_jitter_1A": 0.05966170943530161, + "rel_change_coord_swap": 0.0903857713791805, + "rel_change_seq_shuffle": 0.2058370455057908, + "rel_change_rigid_motion": 0.0, + "verdict": "pass" + } +} \ No newline at end of file diff --git a/extract/embeddings/go_bp/gearnet_pretrained/ids_test.txt 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"registry", + "target": "gearnet_pretrained", + "weights": "pretrained", + "rule": "final invariant node states of the wrapper, masked mean over valid residues", + "env": "base", + "checkpoint": "checkpoints/gearnet/mc_gearnet_edge.pth", + "checkpoint_sha256": "6dc11e2db6eff3c9", + "checkpoint_loaded_by": "wrapper load_pretrained()", + "weights_sha256": "9eaaa8a2c8a79a37", + "n_parameters": 20145635, + "task": "go_bp", + "date": "2026-09-20 14:17", + "seconds": 1813.0, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/go_bp.csv", + "rows": "stage1 == 1", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "test": 2903, + "train": 6000, + "valid": 1500 + }, + "health": { + "n_rows": 10403, + "dim": 512, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 10403, + "numerical_rank": 512, + "max_abs": 580.7421264648438 + }, + "input_audit": { + 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0000000000000000000000000000000000000000..5c8022b50d6132df41bd47a3faeffe33d4cc5931 --- /dev/null +++ b/extract/embeddings/go_bp/pottsmpnn/meta.json @@ -0,0 +1,39 @@ +{ + "encoder": "pottsmpnn", + "family": "registry", + "target": "pottsmpnn", + "weights": "random", + "rule": "encoder h_V after 3 layers, masked mean", + "env": "base", + "seed": 20260919, + "weights_sha256": "fd9636d73a1e9994", + "n_parameters": 1712085, + "task": "go_bp", + "date": "2026-09-20 13:44", + "seconds": 38.4, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/go_bp.csv", + "rows": "stage1 == 1", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "test": 2903, + "train": 6000, + "valid": 1500 + }, + "health": { + "n_rows": 10403, + "dim": 128, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 10403, + "numerical_rank": 127, + "max_abs": 3.1929728984832764 + }, + 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0000000000000000000000000000000000000000..1f8ff14814a8556c86bf7c3573d563d66f2e21b2 --- /dev/null +++ b/extract/embeddings/go_bp/prostt5/meta.json @@ -0,0 +1,43 @@ +{ + "encoder": "prostt5", + "family": "hf_plm", + "target": "Rostlab/ProstT5", + "weights": "pretrained", + "rule": "final residue states, special tokens removed, masked mean over valid residues; amino-acid track with the prefix, no 3Di input", + "env": "base", + "checkpoint": "Rostlab/ProstT5", + "checkpoint_revision": "d7d097d5bf9a993ab8f68488b4681d6ca70db9e5", + "dtype": "float16", + "hidden_size": 1024, + "n_layers": 24, + "n_parameters": 1208164352, + "inputs_passed": "amino-acid sequence only", + "task": "go_bp", + "date": "2026-09-20 13:39", + "seconds": 125.4, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/go_bp.csv", + "rows": "stage1 == 1", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "test": 2903, + "train": 6000, + "valid": 1500 + }, + "health": { + "n_rows": 10403, + "dim": 1024, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 10386, + "numerical_rank": 1024, + "max_abs": 1.119889497756958 + }, + "input_audit": { + "rel_change_jitter_1A": 0.0, + "rel_change_coord_swap": 0.0, + "rel_change_seq_shuffle": 0.5110924480134234, + "rel_change_rigid_motion": 0.0, + "verdict": "pass" + } +} \ No newline at end of file diff --git a/extract/embeddings/go_bp/tfn/ids_test.txt b/extract/embeddings/go_bp/tfn/ids_test.txt new file mode 100644 index 0000000000000000000000000000000000000000..251e9419b51fb51d5c3c81d29efbffc6128e3efb --- /dev/null +++ b/extract/embeddings/go_bp/tfn/ids_test.txt @@ -0,0 +1,2903 @@ +11as_A +2fvl_A +5kdw_A +2fv8_A +5keg_A +2fsi_A +5kjs_A +2fwm_X +2fq1_A +5kpt_A +5kpw_E +5kq4_D +2fj9_A +2fhg_A +2fge_A +2fp2_A +5kcv_A +5kbw_A +2fyo_A +2gf0_A +2gdz_A +2gbg_A +5jzv_A +2gae_A +2g9b_A +5k22_A +5k23_A +2g5w_A +2g3t_A +2g2o_A 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+1maj_A +1na6_A diff --git a/extract/embeddings/go_bp/tfn/meta.json b/extract/embeddings/go_bp/tfn/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..8290072c57e3edd6cd7c5416f914568f42d7ded2 --- /dev/null +++ b/extract/embeddings/go_bp/tfn/meta.json @@ -0,0 +1,39 @@ +{ + "encoder": "tfn", + "family": "registry", + "target": "tfn", + "weights": "random", + "rule": "final invariant node states of the wrapper, masked mean over valid residues", + "env": "base", + "seed": 20260919, + "weights_sha256": "b07ce6d9887ef8db", + "n_parameters": 250880, + "task": "go_bp", + "date": "2026-09-20 13:40", + "seconds": 24.4, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/go_bp.csv", + "rows": "stage1 == 1", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "test": 2903, + "train": 6000, + "valid": 1500 + }, + "health": { + "n_rows": 10403, + "dim": 128, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 10401, + "numerical_rank": 127, + "max_abs": 4.01339054107666 + }, + "input_audit": { + "rel_change_jitter_1A": 0.03591846075270232, + "rel_change_coord_swap": 0.08890219738499172, + "rel_change_seq_shuffle": 0.1571738873980732, + "rel_change_rigid_motion": 1.0971761056415226e-07, + "verdict": "pass" + } +} \ No newline at end of file