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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": "go_bp", + "date": "2026-09-20 13:25", + "seconds": 133.7, + "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": 18.122310638427734 + }, + "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/go_bp/esm2_35m/ids_test.txt b/extract/embeddings/go_bp/esm2_35m/ids_test.txt new file mode 100644 index 0000000000000000000000000000000000000000..251e9419b51fb51d5c3c81d29efbffc6128e3efb --- /dev/null +++ b/extract/embeddings/go_bp/esm2_35m/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 +5l46_A +5l4k_V 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/dev/null +++ b/extract/embeddings/go_bp/esm2_35m/meta.json @@ -0,0 +1,43 @@ +{ + "encoder": "esm2_35m", + "family": "hf_plm", + "target": "facebook/esm2_t12_35M_UR50D", + "weights": "pretrained", + "rule": "final residue states, special tokens removed, masked mean over valid residues", + "env": "base", + "checkpoint": "facebook/esm2_t12_35M_UR50D", + "checkpoint_revision": "6fbf070e65b0b7291e7bbcd451118c216cff79d8", + "dtype": "float32", + "hidden_size": 480, + "n_layers": 12, + "n_parameters": 33762001, + "inputs_passed": "amino-acid sequence only", + "task": "go_bp", + "date": "2026-09-20 13:29", + "seconds": 20.6, + "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": 480, + 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b/extract/embeddings/go_bp/esm2_3b/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..18b49fc11bda0243dde52aa75d69702234d314b8 --- /dev/null +++ b/extract/embeddings/go_bp/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": "go_bp", + "date": "2026-09-20 13:35", + "seconds": 192.0, + "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": 2560, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 10386, + "numerical_rank": 2559, + "max_abs": 14.544732093811035 + }, + "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/go_bp/esm_if1/ids_test.txt b/extract/embeddings/go_bp/esm_if1/ids_test.txt new file mode 100644 index 0000000000000000000000000000000000000000..251e9419b51fb51d5c3c81d29efbffc6128e3efb --- /dev/null +++ b/extract/embeddings/go_bp/esm_if1/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 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decoding", + "env": "base", + "weights_sha256": "0edb76de890a0108", + "n_parameters": 141662150, + "task": "go_bp", + "date": "2026-09-20 14:01", + "seconds": 320.4, + "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": 512, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 10403, + "numerical_rank": 511, + "max_abs": 1.143680453300476 + }, + "input_audit": { + "rel_change_jitter_1A": 1.5038822793102065, + "rel_change_coord_swap": 0.445543383018016, + "rel_change_seq_shuffle": 3.654346131275476e-07, + "rel_change_rigid_motion": 1.1113742126757286e-05, + "verdict": "pass" + } +} \ No newline at end of file diff --git a/extract/embeddings/go_bp/gcpnet_pretrained/ids_test.txt 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"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": "go_bp", + "date": "2026-09-20 14:07", + "seconds": 953.2, + "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 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+1q5m_A +5xtd_U +1yrr_A +1maj_A +1na6_A diff --git a/extract/embeddings/go_bp/gvp/meta.json b/extract/embeddings/go_bp/gvp/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..9535e02ab6c0233723d37143e23d9e5d5faa1b09 --- /dev/null +++ b/extract/embeddings/go_bp/gvp/meta.json @@ -0,0 +1,41 @@ +{ + "encoder": "gvp", + "family": "patched", + "target": "gvp_inproc", + "weights": "random", + "rule": "scalar channels + vector norms (invariant), masked mean", + "env": "base", + "weights_sha256": "4199962f00f771e2", + "seed": 20260919, + "n_parameters": 476935, + "inputs_passed": "backbone coordinates and residue identity", + "patch": "patched/gvp_inproc.py", + "task": "go_bp", + "date": "2026-09-20 13:42", + "seconds": 35.9, + "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": 115, + "max_abs": 2.875061511993408 + }, + "input_audit": { + "rel_change_jitter_1A": 0.031185461269743375, + "rel_change_coord_swap": 0.0063201336477365835, + "rel_change_seq_shuffle": 0.0027774656313056026, + "rel_change_rigid_motion": 8.515339468541502e-08, + "verdict": "pass" + } +} \ No newline at end of file diff --git a/extract/embeddings/go_bp/ipa/ids_test.txt b/extract/embeddings/go_bp/ipa/ids_test.txt new file mode 100644 index 0000000000000000000000000000000000000000..251e9419b51fb51d5c3c81d29efbffc6128e3efb --- /dev/null +++ b/extract/embeddings/go_bp/ipa/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 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+1m90_J +1yu2_A +1q5m_A +5xtd_U +1yrr_A +1maj_A +1na6_A diff --git a/extract/embeddings/go_bp/ipa/meta.json b/extract/embeddings/go_bp/ipa/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..4b8b92d99bd705d1a745ae6859e4f2d7d8947597 --- /dev/null +++ b/extract/embeddings/go_bp/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": "go_bp", + "date": "2026-09-20 13:41", + "seconds": 25.9, + "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": 1.5905277729034424 + }, + "input_audit": { + "rel_change_jitter_1A": 0.12257405052335979, + "rel_change_coord_swap": 0.05155515070874443, + "rel_change_seq_shuffle": 0.07979830973885618, + "rel_change_rigid_motion": 3.374549814941764e-07, + "verdict": "pass" + } +} \ No newline at end of file diff --git a/extract/embeddings/go_bp/ipa_pretrained/ids_test.txt b/extract/embeddings/go_bp/ipa_pretrained/ids_test.txt new file mode 100644 index 0000000000000000000000000000000000000000..251e9419b51fb51d5c3c81d29efbffc6128e3efb --- /dev/null +++ b/extract/embeddings/go_bp/ipa_pretrained/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 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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": 128, + "max_abs": 0.9524217844009399 + }, + "input_audit": { + "rel_change_jitter_1A": 0.3578874706700449, + "rel_change_coord_swap": 0.35089056814519226, + "rel_change_seq_shuffle": 0.22938660572780484, + "rel_change_rigid_motion": 4.328971353646651e-06, + "verdict": "pass" + } +} diff --git a/extract/embeddings/go_bp/mace/ids_test.txt b/extract/embeddings/go_bp/mace/ids_test.txt new file mode 100644 index 0000000000000000000000000000000000000000..251e9419b51fb51d5c3c81d29efbffc6128e3efb --- /dev/null +++ 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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": 0.9560867547988892 + }, + "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/go_bp/pottsmpnn_ft/ids_test.txt b/extract/embeddings/go_bp/pottsmpnn_ft/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": 2.5687568187713623 + }, + "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/go_bp/pottsmpnn_pretrained/ids_test.txt b/extract/embeddings/go_bp/pottsmpnn_pretrained/ids_test.txt new file mode 100644 index 0000000000000000000000000000000000000000..251e9419b51fb51d5c3c81d29efbffc6128e3efb --- 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+ "n_parameters": 1712085, + "task": "go_bp", + "date": "2026-09-20 13:45", + "seconds": 38.7, + "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": 128, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 10403, + "numerical_rank": 127, + "max_abs": 3.315916061401367 + }, + "input_audit": { + "rel_change_jitter_1A": 0.6454550569687352, + "rel_change_coord_swap": 0.12076814557594767, + "rel_change_seq_shuffle": 0.0, + "rel_change_rigid_motion": 1.1436842851380084e-07, + "verdict": "pass" + } +} \ No newline at end of file diff --git a/extract/embeddings/go_bp/pottsmpnn_soluble/ids_test.txt b/extract/embeddings/go_bp/pottsmpnn_soluble/ids_test.txt new file mode 100644 index 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masked mean", + "env": "base", + "weights_sha256": "31f0aac7f4cefa1a", + "n_parameters": 1712085, + "task": "go_bp", + "date": "2026-09-20 13:46", + "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": 1.9620997905731201 + }, + "input_audit": { + "rel_change_jitter_1A": 0.6675711994212048, + "rel_change_coord_swap": 0.17917227338286784, + "rel_change_seq_shuffle": 0.0, + "rel_change_rigid_motion": 1.4140547445011483e-07, + "verdict": "pass" + } +} \ No newline at end of file diff --git a/extract/embeddings/go_bp/protbert_bfd/ids_test.txt 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"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": "go_bp", + "date": "2026-09-20 13:28", + "seconds": 61.9, + "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": 10384, + "numerical_rank": 1023, + "max_abs": 2.1730058193206787 + }, + "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/go_bp/proteinmpnn/ids_test.txt b/extract/embeddings/go_bp/proteinmpnn/ids_test.txt new file mode 100644 index 0000000000000000000000000000000000000000..251e9419b51fb51d5c3c81d29efbffc6128e3efb --- /dev/null +++ b/extract/embeddings/go_bp/proteinmpnn/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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0000000000000000000000000000000000000000..b834807abc5a2684f0e17fd017e85d0541ea8562 --- /dev/null +++ b/extract/embeddings/go_bp/proteinmpnn/meta.json @@ -0,0 +1,41 @@ +{ + "encoder": "proteinmpnn", + "family": "registry", + "target": "proteinmpnn_pretrained", + "weights": "pretrained", + "rule": "encoder h_V after 3 encoder layers, before the decoder", + "env": "base", + "checkpoint": "checkpoints/proteinmpnn_v48_020.pt", + "checkpoint_sha256": "c9cb4a671d796041", + "checkpoint_loaded_by": "wrapper load_pretrained()", + "weights_sha256": "01d6f9d31117f274", + "n_parameters": 1660485, + "task": "go_bp", + "date": "2026-09-20 13:44", + "seconds": 36.3, + "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": { + 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"2026-09-20 13:27", + "seconds": 122.9, + "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": 0.5013242363929749 + }, + "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/go_bp/ref_composition/ids_test.txt b/extract/embeddings/go_bp/ref_composition/ids_test.txt new file mode 100644 index 0000000000000000000000000000000000000000..251e9419b51fb51d5c3c81d29efbffc6128e3efb --- 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100644 index 0000000000000000000000000000000000000000..84f1c880124c55c93ad0558752fabda80a09116a --- /dev/null +++ b/extract/embeddings/go_bp/saprot/meta.json @@ -0,0 +1,41 @@ +{ + "encoder": "saprot", + "family": "patched", + "target": "saprot_hf", + "weights": "pretrained", + "rule": "final hidden states at the L residue positions of AA+3Di tokens", + "env": "base", + "checkpoint": "westlake-repl/SaProt_650M_AF2", + "checkpoint_revision": "d9b9ad00ef61c0990e611b2b43f2231c7de24b38", + "n_parameters": 651242901, + "inputs_passed": "amino-acid track: real sequence; 3Di track: real tokens from mini3di on the structure; no pLDDT masking", + "patch": "patched/saprot_hf.py", + "task": "go_bp", + "date": "2026-09-20 14:06", + "seconds": 278.4, + "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": 1280, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 10402, + "numerical_rank": 1279, + "max_abs": 1.4133446216583252 + }, + "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/go_bp/schnet/ids_test.txt b/extract/embeddings/go_bp/schnet/ids_test.txt new file mode 100644 index 0000000000000000000000000000000000000000..251e9419b51fb51d5c3c81d29efbffc6128e3efb --- /dev/null +++ b/extract/embeddings/go_bp/schnet/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 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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": 109, + "max_abs": 1.1703325510025024 + }, + "input_audit": { + "rel_change_jitter_1A": 0.03822249937117872, + "rel_change_coord_swap": 0.0726356100068006, + "rel_change_seq_shuffle": 0.28095587259890875, + "rel_change_rigid_motion": 9.278588184973897e-08, + "verdict": "pass" + } +} diff --git a/extract/embeddings/go_mf/ankh_base/ids_test.txt b/extract/embeddings/go_mf/ankh_base/ids_test.txt new file mode 100644 index 0000000000000000000000000000000000000000..85ab7b30fd8f1dbf720717964109e124fbea064e --- /dev/null +++ b/extract/embeddings/go_mf/ankh_base/ids_test.txt @@ 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"dtype": "float32", + "hidden_size": 768, + "n_layers": 48, + "n_parameters": 453170688, + "inputs_passed": "amino-acid sequence only", + "task": "go_mf", + "date": "2026-09-20 12:44", + "seconds": 119.5, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/go_mf.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": 2904, + "train": 6000, + "valid": 1500 + }, + "health": { + "n_rows": 10404, + "dim": 768, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 10387, + "numerical_rank": 768, + "max_abs": 0.8755317330360413 + }, + "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_mf/cdconv/ids_test.txt 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"env": "base", + "seed": 20260919, + "weights_sha256": "71e5f811f644cdf2", + "n_parameters": 362752, + "task": "go_mf", + "date": "2026-09-20 12:47", + "seconds": 16.9, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/go_mf.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": 2904, + "train": 6000, + "valid": 1500 + }, + "health": { + "n_rows": 10404, + "dim": 128, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 10404, + "numerical_rank": 127, + "max_abs": 1.5209031105041504 + }, + "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_mf/esm1b/ids_test.txt 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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": "go_mf", + "date": "2026-09-20 12:32", + "seconds": 137.0, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/go_mf.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": 2904, + "train": 6000, + "valid": 1500 + }, + "health": { + "n_rows": 10404, + "dim": 1280, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 10385, + "numerical_rank": 1279, + "max_abs": 18.132549285888672 + }, + "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/go_mf/esm2_150m/ids_test.txt b/extract/embeddings/go_mf/esm2_150m/ids_test.txt new file mode 100644 index 0000000000000000000000000000000000000000..85ab7b30fd8f1dbf720717964109e124fbea064e --- /dev/null +++ b/extract/embeddings/go_mf/esm2_150m/ids_test.txt @@ -0,0 +1,2904 @@ +11as_A +2riu_A +1ocu_A +6aag_A +4zrp_A +4ztt_A +4zwb_A +4zwn_A +2rdu_A +1ogp_A +6a66_A +2rd2_A +2rkb_A +2rcq_A +6a5q_B +1oi2_A +6a5l_b +2rcm_A +4zyn_A +1oip_A +4zzl_A +1oj6_A +2ra4_A +6a4i_A +2r92_I +1ohw_A +1okg_A +2rkn_A +4znq_A +6ah3_G +1o5w_A +6ah3_E +6ah3_B +6ah0_t +2ucz_A +2tmk_A +4zgx_A +4zgz_A +4zi3_A +4zir_B +2rkq_A +6agb_K +1o8b_A +6agb_F +1o8t_A +1o92_A +6agb_D +6agb_C +2rsv_A +4zk0_A +4zlt_F +2rnb_A +1oat_A +6agb_I +2r8p_A +5a2o_A +5a2q_T +2qxl_A +5ac2_A +5aex_A +2qty_A +2qtv_A +2qt9_A +5afi_h +5zrv_A +2qry_A +2qrw_A +5zr1_C +5a9q_4 +5zqz_B +5zqt_A +2qpt_A +1ov4_A +5air_A +5aj0_Ba 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b/extract/embeddings/go_mf/esm2_150m/meta.json @@ -0,0 +1,43 @@ +{ + "encoder": "esm2_150m", + "family": "hf_plm", + "target": "facebook/esm2_t30_150M_UR50D", + "weights": "pretrained", + "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": "go_mf", + "date": "2026-09-20 12:37", + "seconds": 56.6, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/go_mf.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": 2904, + "train": 6000, + "valid": 1500 + }, + "health": { + "n_rows": 10404, + "dim": 640, + "nan_values": 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a/extract/embeddings/go_mf/esm2_35m/meta.json b/extract/embeddings/go_mf/esm2_35m/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..63bda0635788f66bb63e2fe5915ef2446fdaf976 --- /dev/null +++ b/extract/embeddings/go_mf/esm2_35m/meta.json @@ -0,0 +1,43 @@ +{ + "encoder": "esm2_35m", + "family": "hf_plm", + "target": "facebook/esm2_t12_35M_UR50D", + "weights": "pretrained", + "rule": "final residue states, special tokens removed, masked mean over valid residues", + "env": "base", + "checkpoint": "facebook/esm2_t12_35M_UR50D", + "checkpoint_revision": "6fbf070e65b0b7291e7bbcd451118c216cff79d8", + "dtype": "float32", + "hidden_size": 480, + "n_layers": 12, + "n_parameters": 33762001, + "inputs_passed": "amino-acid sequence only", + "task": "go_mf", + "date": "2026-09-20 12:36", + "seconds": 21.1, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/go_mf.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": 2904, + "train": 6000, + "valid": 1500 + }, + "health": { + "n_rows": 10404, + "dim": 480, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 10385, + "numerical_rank": 479, + "max_abs": 6.369651794433594 + }, + "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/go_mf/esm2_3b/ids_test.txt b/extract/embeddings/go_mf/esm2_3b/ids_test.txt new file mode 100644 index 0000000000000000000000000000000000000000..85ab7b30fd8f1dbf720717964109e124fbea064e --- /dev/null +++ b/extract/embeddings/go_mf/esm2_3b/ids_test.txt @@ -0,0 +1,2904 @@ +11as_A +2riu_A +1ocu_A +6aag_A +4zrp_A +4ztt_A +4zwb_A +4zwn_A +2rdu_A +1ogp_A +6a66_A +2rd2_A +2rkb_A +2rcq_A +6a5q_B +1oi2_A +6a5l_b +2rcm_A 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"pooling": "masked mean over all residues of the chain", + "manifest": "manifest/go_mf.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": 2904, + "train": 6000, + "valid": 1500 + }, + "health": { + "n_rows": 10404, + "dim": 2560, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 10389, + "numerical_rank": 2559, + "max_abs": 14.571067810058594 + }, + "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/go_mf/esm2_650m/ids_test.txt b/extract/embeddings/go_mf/esm2_650m/ids_test.txt new file mode 100644 index 0000000000000000000000000000000000000000..85ab7b30fd8f1dbf720717964109e124fbea064e --- /dev/null +++ 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"08e4846e537177426273712802403f7ba8261b6c", + "dtype": "float32", + "hidden_size": 1280, + "n_layers": 33, + "n_parameters": 650714261, + "inputs_passed": "amino-acid sequence only", + "task": "go_mf", + "date": "2026-09-20 12:39", + "seconds": 143.4, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/go_mf.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": 2904, + "train": 6000, + "valid": 1500 + }, + "health": { + "n_rows": 10404, + "dim": 1280, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 10385, + "numerical_rank": 1279, + "max_abs": 8.865619659423828 + }, + "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 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"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_mf", + "date": "2026-09-20 12:35", + "seconds": 10.6, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/go_mf.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": 2904, + "train": 6000, + "valid": 1500 + }, + "health": { + "n_rows": 10404, + "dim": 320, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 10385, + "numerical_rank": 319, + "max_abs": 5.341929912567139 + }, + "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_mf/esm3/ids_test.txt b/extract/embeddings/go_mf/esm3/ids_test.txt new file mode 100644 index 0000000000000000000000000000000000000000..85ab7b30fd8f1dbf720717964109e124fbea064e --- /dev/null +++ b/extract/embeddings/go_mf/esm3/ids_test.txt @@ -0,0 +1,2904 @@ +11as_A +2riu_A +1ocu_A +6aag_A +4zrp_A +4ztt_A +4zwb_A +4zwn_A +2rdu_A +1ogp_A +6a66_A +2rd2_A +2rkb_A +2rcq_A +6a5q_B +1oi2_A +6a5l_b +2rcm_A +4zyn_A +1oip_A +4zzl_A +1oj6_A +2ra4_A +6a4i_A +2r92_I +1ohw_A +1okg_A +2rkn_A +4znq_A +6ah3_G +1o5w_A +6ah3_E +6ah3_B +6ah0_t +2ucz_A +2tmk_A +4zgx_A +4zgz_A +4zi3_A +4zir_B +2rkq_A +6agb_K +1o8b_A +6agb_F +1o8t_A +1o92_A +6agb_D +6agb_C +2rsv_A +4zk0_A +4zlt_F +2rnb_A +1oat_A +6agb_I +2r8p_A +5a2o_A +5a2q_T +2qxl_A +5ac2_A +5aex_A +2qty_A +2qtv_A +2qt9_A +5afi_h +5zrv_A +2qry_A +2qrw_A +5zr1_C +5a9q_4 +5zqz_B +5zqt_A 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b/extract/embeddings/go_mf/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_mf", + "date": "2026-09-20 13:22", + "seconds": 372.1, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/go_mf.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": 2904, + "train": 6000, + "valid": 1500 + }, + "health": { + "n_rows": 10404, + "dim": 1536, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 10404, + "numerical_rank": 1536, + "max_abs": 9323.0107421875 + }, + "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_mf/esm_if1/ids_test.txt b/extract/embeddings/go_mf/esm_if1/ids_test.txt new file mode 100644 index 0000000000000000000000000000000000000000..85ab7b30fd8f1dbf720717964109e124fbea064e --- /dev/null +++ b/extract/embeddings/go_mf/esm_if1/ids_test.txt @@ -0,0 +1,2904 @@ +11as_A +2riu_A +1ocu_A +6aag_A +4zrp_A +4ztt_A +4zwb_A +4zwn_A +2rdu_A +1ogp_A +6a66_A +2rd2_A +2rkb_A +2rcq_A +6a5q_B +1oi2_A +6a5l_b +2rcm_A +4zyn_A +1oip_A +4zzl_A +1oj6_A +2ra4_A +6a4i_A +2r92_I +1ohw_A +1okg_A +2rkn_A +4znq_A +6ah3_G +1o5w_A 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"n_rows": 10404, + "dim": 512, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 10404, + "numerical_rank": 511, + "max_abs": 1.2861385345458984 + }, + "input_audit": { + "rel_change_jitter_1A": 1.5038823538036952, + "rel_change_coord_swap": 0.4455433640719881, + "rel_change_seq_shuffle": 3.639419831034964e-07, + "rel_change_rigid_motion": 1.104376318091359e-05, + "verdict": "pass" + } +} \ No newline at end of file diff --git a/extract/embeddings/go_mf/foldseek_3di/ids_test.txt b/extract/embeddings/go_mf/foldseek_3di/ids_test.txt new file mode 100644 index 0000000000000000000000000000000000000000..85ab7b30fd8f1dbf720717964109e124fbea064e --- /dev/null +++ b/extract/embeddings/go_mf/foldseek_3di/ids_test.txt @@ -0,0 +1,2904 @@ +11as_A +2riu_A +1ocu_A +6aag_A +4zrp_A +4ztt_A +4zwb_A +4zwn_A +2rdu_A +1ogp_A +6a66_A +2rd2_A +2rkb_A +2rcq_A +6a5q_B +1oi2_A +6a5l_b +2rcm_A +4zyn_A +1oip_A +4zzl_A +1oj6_A +2ra4_A +6a4i_A +2r92_I +1ohw_A +1okg_A +2rkn_A +4znq_A +6ah3_G +1o5w_A 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sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "test": 2904, + "train": 6000, + "valid": 1500 + }, + "health": { + "n_rows": 10404, + "dim": 20, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 10403, + "numerical_rank": 19, + "max_abs": 0.9701492786407471 + }, + "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/go_mf/foldvision/ids_test.txt b/extract/embeddings/go_mf/foldvision/ids_test.txt new file mode 100644 index 0000000000000000000000000000000000000000..85ab7b30fd8f1dbf720717964109e124fbea064e --- /dev/null +++ b/extract/embeddings/go_mf/foldvision/ids_test.txt @@ -0,0 +1,2904 @@ +11as_A +2riu_A +1ocu_A +6aag_A +4zrp_A +4ztt_A +4zwb_A +4zwn_A +2rdu_A +1ogp_A +6a66_A +2rd2_A +2rkb_A +2rcq_A +6a5q_B +1oi2_A +6a5l_b +2rcm_A 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@@ -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": "go_mf", + "date": "2026-09-20 13:16", + "seconds": 869.2, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/go_mf.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": 2904, + "train": 6000, + "valid": 1500 + }, + "health": { + "n_rows": 10404, + "dim": 116, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 10404, + "numerical_rank": 115, + "max_abs": 2.1337926387786865 + }, + "input_audit": { + "rel_change_jitter_1A": 0.5457864701747894, + "rel_change_coord_swap": 0.26095230877399445, + "rel_change_seq_shuffle": 0.035692356526851654, + "rel_change_rigid_motion": 0.0002572039302322082, + "verdict": "pass" + } +} diff --git a/extract/embeddings/go_mf/gcpnet_random/ids_test.txt b/extract/embeddings/go_mf/gcpnet_random/ids_test.txt new file mode 100644 index 0000000000000000000000000000000000000000..85ab7b30fd8f1dbf720717964109e124fbea064e --- /dev/null +++ b/extract/embeddings/go_mf/gcpnet_random/ids_test.txt @@ -0,0 +1,2904 @@ +11as_A +2riu_A +1ocu_A +6aag_A +4zrp_A +4ztt_A +4zwb_A +4zwn_A 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"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": "go_mf", + "date": "2026-09-20 13:06", + "seconds": 940.8, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/go_mf.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": 2904, + "train": 6000, + "valid": 1500 + }, + "health": { + "n_rows": 10404, + "dim": 116, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 10404, + "numerical_rank": 116, + "max_abs": 2.1583645343780518 + }, + "input_audit": { + "rel_change_jitter_1A": 0.06854107975959778, + "rel_change_coord_swap": 0.005355745321139693, + "rel_change_seq_shuffle": 0.0014149973285384476, + "rel_change_rigid_motion": 1.3327012766239932e-05, + "verdict": "pass" + } +} \ No newline at end of file diff --git a/extract/embeddings/go_mf/gearnet/ids_test.txt b/extract/embeddings/go_mf/gearnet/ids_test.txt new file mode 100644 index 0000000000000000000000000000000000000000..85ab7b30fd8f1dbf720717964109e124fbea064e --- /dev/null +++ b/extract/embeddings/go_mf/gearnet/ids_test.txt @@ -0,0 +1,2904 @@ +11as_A +2riu_A +1ocu_A +6aag_A +4zrp_A +4ztt_A +4zwb_A +4zwn_A +2rdu_A +1ogp_A +6a66_A +2rd2_A +2rkb_A +2rcq_A +6a5q_B +1oi2_A +6a5l_b +2rcm_A +4zyn_A +1oip_A +4zzl_A +1oj6_A +2ra4_A +6a4i_A +2r92_I +1ohw_A +1okg_A +2rkn_A +4znq_A +6ah3_G +1o5w_A +6ah3_E +6ah3_B +6ah0_t +2ucz_A +2tmk_A +4zgx_A +4zgz_A +4zi3_A +4zir_B +2rkq_A +6agb_K +1o8b_A +6agb_F +1o8t_A +1o92_A +6agb_D +6agb_C +2rsv_A +4zk0_A +4zlt_F +2rnb_A +1oat_A +6agb_I +2r8p_A +5a2o_A +5a2q_T +2qxl_A +5ac2_A +5aex_A +2qty_A +2qtv_A +2qt9_A +5afi_h +5zrv_A +2qry_A +2qrw_A +5zr1_C +5a9q_4 +5zqz_B +5zqt_A +2qpt_A +1ov4_A +5air_A +5aj0_Ba +2qm9_A +5ajo_A +2qjl_A +5akb_A +5ams_A +5zm8_A +1oun_A +2qzw_A +1orf_A +5zut_A 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node states of the wrapper, masked mean over valid residues", + "env": "base", + "seed": 20260919, + "weights_sha256": "c0af89eafe340139", + "n_parameters": 6641408, + "task": "go_mf", + "date": "2026-09-20 12:49", + "seconds": 30.3, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/go_mf.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": 2904, + "train": 6000, + "valid": 1500 + }, + "health": { + "n_rows": 10404, + "dim": 512, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 10404, + "numerical_rank": 511, + "max_abs": 5.012359619140625 + }, + "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 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b/extract/embeddings/go_mf/gearnet_pretrained/meta.json @@ -0,0 +1,41 @@ +{ + "encoder": "gearnet_pretrained", + "family": "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_mf", + "date": "2026-09-20 13:41", + "seconds": 2822.2, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/go_mf.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": 2904, + "train": 6000, + "valid": 1500 + }, + "health": { + "n_rows": 10404, + "dim": 512, + "nan_values": 0, + "all_zero_rows": 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100644 index 0000000000000000000000000000000000000000..4d604e3cd375f205b7fdcf622e2968634aa15701 --- /dev/null +++ b/extract/embeddings/go_mf/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": "go_mf", + "date": "2026-09-20 12:48", + "seconds": 25.9, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/go_mf.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": 2904, + "train": 6000, + "valid": 1500 + }, + "health": { + "n_rows": 10404, + "dim": 128, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 10404, + "numerical_rank": 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a/extract/embeddings/go_mf/ipa_pretrained/meta.json b/extract/embeddings/go_mf/ipa_pretrained/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..57e30dc10a0e3b4bf6e7ad3f5cdb6432ee7962c6 --- /dev/null +++ b/extract/embeddings/go_mf/ipa_pretrained/meta.json @@ -0,0 +1,41 @@ +{ + "encoder": "ipa_pretrained", + "family": "registry", + "target": "ipa_pretrained", + "weights": "pretrained", + "rule": "final invariant node states of the wrapper, masked mean over valid residues; input in canonical pose", + "env": "base", + "checkpoint": "checkpoints/ipa_pretrained/best.pt", + "checkpoint_sha256": "cd4ca8e7f61daba2", + "checkpoint_loaded_by": "strict load of 'encoder_state': 95 of 95 tensors", + "weights_sha256": "d858a2f47e2041f3", + "n_parameters": 648016, + "task": "go_mf", + "date": "2026-09-20 13:01", + "seconds": 27.8, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/go_mf.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": 2904, + "train": 6000, + "valid": 1500 + }, + "health": { + "n_rows": 10404, + "dim": 128, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 10404, + "numerical_rank": 128, + "max_abs": 0.921656608581543 + }, + "input_audit": { + "rel_change_jitter_1A": 0.35788735457048, + "rel_change_coord_swap": 0.3508906921658772, + "rel_change_seq_shuffle": 0.22938672712778466, + "rel_change_rigid_motion": 4.405119945175939e-06, + "verdict": "pass" + } +} diff --git a/extract/embeddings/go_mf/mace/ids_train.txt b/extract/embeddings/go_mf/mace/ids_train.txt new file mode 100644 index 0000000000000000000000000000000000000000..2e251777976c3965aca46a9f3e8aadc62cf6571d --- /dev/null +++ b/extract/embeddings/go_mf/mace/ids_train.txt @@ -0,0 +1,6000 @@ +6eon_A +4mkv_A +4ml1_A +4v19_3 +4nt4_A +6ens_A +4mmb_A +6f3f_A +4mkn_A +4mjz_A +4ntw_B +6eor_A +4mkg_A +4mmg_A 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b/extract/embeddings/go_mf/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_mf", + "date": "2026-09-20 12:51", + "seconds": 37.5, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/go_mf.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": 2904, + "train": 6000, + "valid": 1500 + }, + "health": { + "n_rows": 10404, + "dim": 128, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 10404, + "numerical_rank": 127, + "max_abs": 3.2055587768554688 + }, + "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 a/extract/embeddings/go_mf/pottsmpnn_ft/ids_test.txt b/extract/embeddings/go_mf/pottsmpnn_ft/ids_test.txt new file mode 100644 index 0000000000000000000000000000000000000000..85ab7b30fd8f1dbf720717964109e124fbea064e --- /dev/null +++ b/extract/embeddings/go_mf/pottsmpnn_ft/ids_test.txt @@ -0,0 +1,2904 @@ +11as_A +2riu_A +1ocu_A +6aag_A +4zrp_A +4ztt_A +4zwb_A +4zwn_A +2rdu_A +1ogp_A +6a66_A +2rd2_A +2rkb_A +2rcq_A +6a5q_B +1oi2_A +6a5l_b +2rcm_A +4zyn_A +1oip_A +4zzl_A +1oj6_A +2ra4_A +6a4i_A +2r92_I +1ohw_A +1okg_A +2rkn_A +4znq_A +6ah3_G +1o5w_A +6ah3_E +6ah3_B +6ah0_t +2ucz_A +2tmk_A +4zgx_A +4zgz_A +4zi3_A +4zir_B +2rkq_A +6agb_K +1o8b_A +6agb_F +1o8t_A +1o92_A +6agb_D +6agb_C +2rsv_A +4zk0_A +4zlt_F +2rnb_A +1oat_A +6agb_I +2r8p_A +5a2o_A +5a2q_T +2qxl_A +5ac2_A +5aex_A +2qty_A +2qtv_A +2qt9_A +5afi_h +5zrv_A +2qry_A +2qrw_A +5zr1_C 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/dev/null +++ b/extract/embeddings/go_mf/pottsmpnn_ft/meta.json @@ -0,0 +1,38 @@ +{ + "encoder": "pottsmpnn_ft", + "family": "registry", + "target": "pottsmpnn_ft_pretrained", + "weights": "pretrained", + "rule": "encoder h_V, masked mean", + "env": "base", + "weights_sha256": "b8171c21b2e3eab7", + "n_parameters": 1712085, + "task": "go_mf", + "date": "2026-09-20 12:54", + "seconds": 38.1, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/go_mf.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": 2904, + "train": 6000, + "valid": 1500 + }, + "health": { + "n_rows": 10404, + "dim": 128, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 10404, + "numerical_rank": 127, + "max_abs": 2.5687568187713623 + }, + "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/go_mf/pottsmpnn_pretrained/ids_test.txt b/extract/embeddings/go_mf/pottsmpnn_pretrained/ids_test.txt new file mode 100644 index 0000000000000000000000000000000000000000..85ab7b30fd8f1dbf720717964109e124fbea064e --- /dev/null +++ b/extract/embeddings/go_mf/pottsmpnn_pretrained/ids_test.txt @@ -0,0 +1,2904 @@ +11as_A +2riu_A +1ocu_A +6aag_A +4zrp_A +4ztt_A +4zwb_A +4zwn_A +2rdu_A +1ogp_A +6a66_A +2rd2_A +2rkb_A +2rcq_A +6a5q_B +1oi2_A +6a5l_b +2rcm_A +4zyn_A +1oip_A +4zzl_A +1oj6_A +2ra4_A +6a4i_A +2r92_I +1ohw_A +1okg_A +2rkn_A +4znq_A +6ah3_G +1o5w_A +6ah3_E +6ah3_B +6ah0_t +2ucz_A +2tmk_A +4zgx_A +4zgz_A +4zi3_A +4zir_B +2rkq_A +6agb_K +1o8b_A +6agb_F +1o8t_A +1o92_A +6agb_D +6agb_C +2rsv_A +4zk0_A +4zlt_F +2rnb_A +1oat_A +6agb_I +2r8p_A +5a2o_A +5a2q_T +2qxl_A +5ac2_A +5aex_A +2qty_A +2qtv_A +2qt9_A +5afi_h +5zrv_A 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b/extract/embeddings/go_mf/pottsmpnn_pretrained/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..83cc8752190b382a6f93b031437627f91ca072ce --- /dev/null +++ b/extract/embeddings/go_mf/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": "go_mf", + "date": "2026-09-20 12:53", + "seconds": 37.8, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/go_mf.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": 2904, + "train": 6000, + "valid": 1500 + }, + "health": { + "n_rows": 10404, + "dim": 128, + "nan_values": 0, + "all_zero_rows": 0, + 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+5uve_A +1lrw_B diff --git a/extract/embeddings/go_mf/pottsmpnn_soluble/meta.json b/extract/embeddings/go_mf/pottsmpnn_soluble/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..7fff255d61f80df2e03c5b0fd1eaa12994dd9296 --- /dev/null +++ b/extract/embeddings/go_mf/pottsmpnn_soluble/meta.json @@ -0,0 +1,38 @@ +{ + "encoder": "pottsmpnn_soluble", + "family": "registry", + "target": "pottsmpnn_soluble_pretrained", + "weights": "pretrained", + "rule": "encoder h_V, masked mean", + "env": "base", + "weights_sha256": "31f0aac7f4cefa1a", + "n_parameters": 1712085, + "task": "go_mf", + "date": "2026-09-20 12:53", + "seconds": 37.8, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/go_mf.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": 2904, + "train": 6000, + "valid": 1500 + }, + "health": { + 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+1lrw_B diff --git a/extract/embeddings/go_mf/prostt5/meta.json b/extract/embeddings/go_mf/prostt5/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..69b956d22c4e57d2cda2d956f0e9f9195f8b1671 --- /dev/null +++ b/extract/embeddings/go_mf/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_mf", + "date": "2026-09-20 12:46", + "seconds": 126.7, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/go_mf.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": 2904, + "train": 6000, + "valid": 1500 + }, + "health": { + "n_rows": 10404, + "dim": 1024, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 10389, + "numerical_rank": 1024, + "max_abs": 1.1050528287887573 + }, + "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_mf/protbert_bfd/ids_test.txt b/extract/embeddings/go_mf/protbert_bfd/ids_test.txt new file mode 100644 index 0000000000000000000000000000000000000000..85ab7b30fd8f1dbf720717964109e124fbea064e --- /dev/null +++ b/extract/embeddings/go_mf/protbert_bfd/ids_test.txt @@ -0,0 +1,2904 @@ +11as_A +2riu_A +1ocu_A +6aag_A +4zrp_A +4ztt_A +4zwb_A +4zwn_A +2rdu_A +1ogp_A +6a66_A 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sequence only", + "task": "go_mf", + "date": "2026-09-20 12:35", + "seconds": 63.0, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/go_mf.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": 2904, + "train": 6000, + "valid": 1500 + }, + "health": { + "n_rows": 10404, + "dim": 1024, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 10385, + "numerical_rank": 1023, + "max_abs": 2.1730058193206787 + }, + "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/go_mf/proteinmpnn/ids_test.txt b/extract/embeddings/go_mf/proteinmpnn/ids_test.txt new file mode 100644 index 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"checkpoints/proteinmpnn_v48_020.pt", + "checkpoint_sha256": "c9cb4a671d796041", + "checkpoint_loaded_by": "wrapper load_pretrained()", + "weights_sha256": "01d6f9d31117f274", + "n_parameters": 1660485, + "task": "go_mf", + "date": "2026-09-20 12:52", + "seconds": 35.5, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/go_mf.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": 2904, + "train": 6000, + "valid": 1500 + }, + "health": { + "n_rows": 10404, + "dim": 128, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 10404, + "numerical_rank": 127, + "max_abs": 2.2603015899658203 + }, + "input_audit": { + "rel_change_jitter_1A": 0.2876636765789369, + "rel_change_coord_swap": 0.1046977269374211, + "rel_change_seq_shuffle": 0.0, + "rel_change_rigid_motion": 1.6183316549153264e-07, + "verdict": "pass" + } +} diff 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"pooling": "masked mean over all residues of the chain", + "manifest": "manifest/go_mf.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": 2904, + "train": 6000, + "valid": 1500 + }, + "health": { + "n_rows": 10404, + "dim": 1280, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 10404, + "numerical_rank": 1279, + "max_abs": 1.4914432764053345 + }, + "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/go_mf/schnet/ids_test.txt b/extract/embeddings/go_mf/schnet/ids_test.txt new file mode 100644 index 0000000000000000000000000000000000000000..85ab7b30fd8f1dbf720717964109e124fbea064e --- /dev/null +++ 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"pooling": "masked mean over all residues of the chain", + "manifest": "manifest/go_mf.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": 2904, + "train": 6000, + "valid": 1500 + }, + "health": { + "n_rows": 10404, + "dim": 128, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 10404, + "numerical_rank": 127, + "max_abs": 1.8054375648498535 + }, + "input_audit": { + "rel_change_jitter_1A": 0.024272346150889114, + "rel_change_coord_swap": 0.04067997024144254, + "rel_change_seq_shuffle": 0.0926744111105295, + "rel_change_rigid_motion": 1.4309623780125316e-07, + "verdict": "pass" + } +} \ No newline at end of file diff --git a/extract/embeddings/go_mf/tfn/ids_test.txt b/extract/embeddings/go_mf/tfn/ids_test.txt new file mode 100644 index 0000000000000000000000000000000000000000..85ab7b30fd8f1dbf720717964109e124fbea064e --- /dev/null +++ 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over all residues of the chain", + "manifest": "manifest/go_mf.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": 2904, + "train": 6000, + "valid": 1500 + }, + "health": { + "n_rows": 10404, + "dim": 128, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 10403, + "numerical_rank": 127, + "max_abs": 3.827603816986084 + }, + "input_audit": { + "rel_change_jitter_1A": 0.035918458072776736, + "rel_change_coord_swap": 0.08890219183144087, + "rel_change_seq_shuffle": 0.15717390618985286, + "rel_change_rigid_motion": 1.1076085967631164e-07, + "verdict": "pass" + } +} \ No newline at end of file diff --git a/extract/embeddings/go_mf/tfn_pretrained/ids_test.txt b/extract/embeddings/go_mf/tfn_pretrained/ids_test.txt new file mode 100644 index 0000000000000000000000000000000000000000..85ab7b30fd8f1dbf720717964109e124fbea064e --- /dev/null +++ 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diff --git a/extract/embeddings/go_mf/tfn_pretrained/ids_valid.txt b/extract/embeddings/go_mf/tfn_pretrained/ids_valid.txt new file mode 100644 index 0000000000000000000000000000000000000000..b22ca1f3cc60f2469d6cab66066a83153f68be30 --- /dev/null +++ b/extract/embeddings/go_mf/tfn_pretrained/ids_valid.txt @@ -0,0 +1,1500 @@ +3gk0_A +4oer_A +2cwi_A +2cwa_A +2dh7_A +4d3s_A +4cic_A +5ldo_A +4d3c_L +5ld5_A +2di9_A +3rli_A +3cky_A +5mlv_I +3cfv_B +4ojz_A +4d9g_A +2cy3_A +4o4c_A +2cfa_B +3clr_C +5lzs_B +4cgt_A +4o5h_A +3gc0_A +2cim_A +2dmp_A +4d6t_J +4o64_A +2cjq_A +5mhp_A +4o6m_A +5mkq_A +3s45_A +5mef_A +3s2u_A +3cbg_A +4o9h_A +2dby_A +4d0o_A +2db7_A +2day_A +2d3k_A +2da5_A +4d0a_B +5lnk_K +3rv0_A +3gg7_A +4ob5_L +5m88_A +4to8_A +4czi_A +2dcb_A +4cno_A +2df8_A +2ctz_A +5m21_B +3cdk_A +2dfa_A +4ryz_A +3rq0_A +5lzy_CC +2dg8_A +2dg7_A +5lh9_A +3ccy_A +4cmy_A +5mba_A +5lkb_A +3c8x_A +5mdw_r +3ga2_A +5lj6_A +2ctt_A +3rzz_A +3c8o_A +3s0x_A +2d1h_A +4la1_A +3c1s_A +5jpe_A +2fbd_A +4e6k_A +4e6p_A 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"17af58de61a4674c", + "checkpoint_loaded_by": "strict load of 'encoder_state': 39 of 39 tensors", + "weights_sha256": "a7afc00e258bf380", + "n_parameters": 250880, + "task": "go_mf", + "date": "2026-09-20 13:01", + "seconds": 24.9, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/go_mf.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": 2904, + "train": 6000, + "valid": 1500 + }, + "health": { + "n_rows": 10404, + "dim": 128, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 10403, + "numerical_rank": 109, + "max_abs": 1.353196382522583 + }, + "input_audit": { + "rel_change_jitter_1A": 0.03822253528016585, + "rel_change_coord_swap": 0.07263559060691777, + "rel_change_seq_shuffle": 0.2809558934670733, + "rel_change_rigid_motion": 1.0058377638130357e-07, + "verdict": "pass" + } +}