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b/extract/embeddings/membrane_soluble/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": "membrane_soluble", + "date": "2026-09-20 16:26", + "seconds": 248.4, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/membrane_soluble.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": 10500, + "numerical_rank": 256, + "max_abs": 0.22332660853862762 + }, + "input_audit": { + "rel_change_jitter_1A": 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diff --git a/extract/embeddings/membrane_soluble/dimenet/meta.json b/extract/embeddings/membrane_soluble/dimenet/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..76bac2ab2547c40b165646268304c9f41ca823f4 --- /dev/null +++ b/extract/embeddings/membrane_soluble/dimenet/meta.json @@ -0,0 +1,39 @@ +{ + "encoder": "dimenet", + "family": "registry", + "target": "dimenet", + "weights": "random", + "rule": "final invariant node states of the wrapper, masked mean over valid residues", + "env": "base", + "seed": 20260919, + "weights_sha256": "71e5f811f644cdf2", + "n_parameters": 362752, + "task": "membrane_soluble", + "date": "2026-09-20 16:19", + "seconds": 30.5, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/membrane_soluble.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": 10500, + "numerical_rank": 127, + "max_abs": 1.9204307794570923 + }, + "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/membrane_soluble/esm1b/ids_test.txt b/extract/embeddings/membrane_soluble/esm1b/ids_test.txt new file mode 100644 index 0000000000000000000000000000000000000000..026c643368aa746c80ee9a2896e32c734796e113 --- /dev/null +++ b/extract/embeddings/membrane_soluble/esm1b/ids_test.txt @@ -0,0 +1,3000 @@ +Q28165 +O14236 +Q6AXV4 +P32037 +Q9S736 +Q9LUB7 +Q9UT93 +P02655 +P11169 +O95865 +Q9XGZ0 +Q9Y7Y7 +P40345 +Q3UMZ3 +Q9JIF5 +Q9HBB8 +Q9LYG3 +Q9HCN2 +O23144 +Q8J0D5 +Q8NIH1 +Q70Z53 +Q15036 +Q59UT5 +D0NRP3 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only", + "task": "membrane_soluble", + "date": "2026-09-20 15:57", + "seconds": 258.5, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/membrane_soluble.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": 17.943994522094727 + }, + "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/membrane_soluble/esm2_150m/ids_test.txt b/extract/embeddings/membrane_soluble/esm2_150m/ids_test.txt new file mode 100644 index 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"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": "membrane_soluble", + "date": "2026-09-20 16:05", + "seconds": 139.6, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/membrane_soluble.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": 10500, + "numerical_rank": 639, + "max_abs": 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diff --git a/extract/embeddings/membrane_soluble/esm2_35m/meta.json b/extract/embeddings/membrane_soluble/esm2_35m/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..05a189d399f97bbfbc25c6d1df09178109a0a5d0 --- /dev/null +++ b/extract/embeddings/membrane_soluble/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": "membrane_soluble", + "date": "2026-09-20 16:03", + "seconds": 32.4, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/membrane_soluble.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": 10500, + "numerical_rank": 479, + "max_abs": 6.30465841293335 + }, + "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/membrane_soluble/esm2_3b/ids_test.txt b/extract/embeddings/membrane_soluble/esm2_3b/ids_test.txt new file mode 100644 index 0000000000000000000000000000000000000000..026c643368aa746c80ee9a2896e32c734796e113 --- /dev/null +++ b/extract/embeddings/membrane_soluble/esm2_3b/ids_test.txt @@ -0,0 +1,3000 @@ +Q28165 +O14236 +Q6AXV4 +P32037 +Q9S736 +Q9LUB7 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"checkpoint_revision": "476b639933c8baad5ad09a60ac1a87f987b656fc", + "dtype": "float16", + "hidden_size": 2560, + "n_layers": 36, + "n_parameters": 2835070881, + "inputs_passed": "amino-acid sequence only", + "task": "membrane_soluble", + "date": "2026-09-20 16:15", + "seconds": 597.1, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/membrane_soluble.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": 10500, + "numerical_rank": 2559, + "max_abs": 14.548606872558594 + }, + "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/membrane_soluble/esm2_650m/ids_test.txt b/extract/embeddings/membrane_soluble/esm2_650m/ids_test.txt new file mode 100644 index 0000000000000000000000000000000000000000..026c643368aa746c80ee9a2896e32c734796e113 --- /dev/null +++ b/extract/embeddings/membrane_soluble/esm2_650m/ids_test.txt @@ -0,0 +1,3000 @@ +Q28165 +O14236 +Q6AXV4 +P32037 +Q9S736 +Q9LUB7 +Q9UT93 +P02655 +P11169 +O95865 +Q9XGZ0 +Q9Y7Y7 +P40345 +Q3UMZ3 +Q9JIF5 +Q9HBB8 +Q9LYG3 +Q9HCN2 +O23144 +Q8J0D5 +Q8NIH1 +Q70Z53 +Q15036 +Q59UT5 +D0NRP3 +Q6PEC3 +I7GQA7 +Q9QYR7 +O42993 +Q96S96 +Q8NFF5 +Q9FNN2 +Q08484 +I0J062 +Q7TQ33 +P84029 +Q9SZN7 +Q8BVN7 +P26439 +Q9FKM2 +Q50EX6 +Q8GYP5 +Q8RY99 +P19835 +Q7ZXV8 +Q9JMD0 +O43670 +Q629K1 +Q9C7U7 +Q96HE7 +Q9SJW3 +Q7XI45 +Q6K1S6 +P19492 +Q0WNZ5 +P34221 +Q65Z55 +Q9S9Z2 +Q9S9K9 +Q96GE9 +Q9FNN3 +Q9UH65 +Q24141 +P32297 +A0A1D6N272 +P22561 +Q42379 +Q9M0Y5 +A0A2R6PN00 +Q9M2D9 +P07270 +P27701 +Q9HDV3 +O95900 +Q9GZT5 +P19544 +O43147 +Q6WIH1 +B6V874 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0000000000000000000000000000000000000000..af86add181a3742ef094679663669c325a108baf --- /dev/null +++ b/extract/embeddings/membrane_soluble/esm2_650m/meta.json @@ -0,0 +1,43 @@ +{ + "encoder": "esm2_650m", + "family": "hf_plm", + "target": "facebook/esm2_t33_650M_UR50D", + "weights": "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": "membrane_soluble", + "date": "2026-09-20 16:10", + "seconds": 408.7, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/membrane_soluble.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": 8.669005393981934 + }, + "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/membrane_soluble/esm2_8m/ids_test.txt b/extract/embeddings/membrane_soluble/esm2_8m/ids_test.txt new file mode 100644 index 0000000000000000000000000000000000000000..026c643368aa746c80ee9a2896e32c734796e113 --- /dev/null +++ b/extract/embeddings/membrane_soluble/esm2_8m/ids_test.txt @@ -0,0 +1,3000 @@ +Q28165 +O14236 +Q6AXV4 +P32037 +Q9S736 +Q9LUB7 +Q9UT93 +P02655 +P11169 +O95865 +Q9XGZ0 +Q9Y7Y7 +P40345 +Q3UMZ3 +Q9JIF5 +Q9HBB8 +Q9LYG3 +Q9HCN2 +O23144 +Q8J0D5 +Q8NIH1 +Q70Z53 +Q15036 +Q59UT5 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"n_layers": 6, + "n_parameters": 7737401, + "inputs_passed": "amino-acid sequence only", + "task": "membrane_soluble", + "date": "2026-09-20 16:02", + "seconds": 16.4, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/membrane_soluble.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": 10500, + "numerical_rank": 319, + "max_abs": 5.3099284172058105 + }, + "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/membrane_soluble/esm3/ids_test.txt 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"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": "membrane_soluble", + "date": "2026-09-20 18:17", + "seconds": 1065.9, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/membrane_soluble.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": 10500, + "numerical_rank": 1536, + "max_abs": 8942.5849609375 + }, + "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/membrane_soluble/esm_if1/ids_test.txt b/extract/embeddings/membrane_soluble/esm_if1/ids_test.txt new file mode 100644 index 0000000000000000000000000000000000000000..026c643368aa746c80ee9a2896e32c734796e113 --- /dev/null +++ b/extract/embeddings/membrane_soluble/esm_if1/ids_test.txt @@ -0,0 +1,3000 @@ +Q28165 +O14236 +Q6AXV4 +P32037 +Q9S736 +Q9LUB7 +Q9UT93 +P02655 +P11169 +O95865 +Q9XGZ0 +Q9Y7Y7 +P40345 +Q3UMZ3 +Q9JIF5 +Q9HBB8 +Q9LYG3 +Q9HCN2 +O23144 +Q8J0D5 +Q8NIH1 +Q70Z53 +Q15036 +Q59UT5 +D0NRP3 +Q6PEC3 +I7GQA7 +Q9QYR7 +O42993 +Q96S96 +Q8NFF5 +Q9FNN2 +Q08484 +I0J062 +Q7TQ33 +P84029 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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": 1.4721933603286743 + }, + "input_audit": { + "rel_change_jitter_1A": 1.5038822793102065, + "rel_change_coord_swap": 0.44554341899146355, + "rel_change_seq_shuffle": 3.5828770413372914e-07, + "rel_change_rigid_motion": 1.1024219872199306e-05, + "verdict": "pass" + } +} \ No newline at end of file diff --git a/extract/embeddings/membrane_soluble/foldseek_3di/ids_test.txt b/extract/embeddings/membrane_soluble/foldseek_3di/ids_test.txt new file mode 100644 index 0000000000000000000000000000000000000000..026c643368aa746c80ee9a2896e32c734796e113 --- /dev/null +++ b/extract/embeddings/membrane_soluble/foldseek_3di/ids_test.txt @@ -0,0 +1,3000 @@ +Q28165 +O14236 +Q6AXV4 +P32037 +Q9S736 +Q9LUB7 +Q9UT93 +P02655 +P11169 +O95865 +Q9XGZ0 +Q9Y7Y7 +P40345 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+ "task": "membrane_soluble", + "date": "2026-09-20 18:10", + "seconds": 91.5, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/membrane_soluble.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": 10498, + "numerical_rank": 19, + "max_abs": 0.9929577708244324 + }, + "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/membrane_soluble/foldvision/ids_test.txt b/extract/embeddings/membrane_soluble/foldvision/ids_test.txt new file mode 100644 index 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"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": "membrane_soluble", + "date": "2026-09-20 20:39", + "seconds": 8929.5, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/membrane_soluble.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": 10500, + "numerical_rank": 1024, + "max_abs": 5.496109962463379 + }, + "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/membrane_soluble/gcpnet_pretrained/ids_test.txt b/extract/embeddings/membrane_soluble/gcpnet_pretrained/ids_test.txt new file mode 100644 index 0000000000000000000000000000000000000000..026c643368aa746c80ee9a2896e32c734796e113 --- /dev/null +++ b/extract/embeddings/membrane_soluble/gcpnet_pretrained/ids_test.txt @@ -0,0 +1,3000 @@ +Q28165 +O14236 +Q6AXV4 +P32037 +Q9S736 +Q9LUB7 +Q9UT93 +P02655 +P11169 +O95865 +Q9XGZ0 +Q9Y7Y7 +P40345 +Q3UMZ3 +Q9JIF5 +Q9HBB8 +Q9LYG3 +Q9HCN2 +O23144 +Q8J0D5 +Q8NIH1 +Q70Z53 +Q15036 +Q59UT5 +D0NRP3 +Q6PEC3 +I7GQA7 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"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": "membrane_soluble", + "date": "2026-09-20 17:44", + "seconds": 2780.5, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/membrane_soluble.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, + 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side-chain atoms", + "patch": "patched/gcpnet_official.py", + "task": "membrane_soluble", + "date": "2026-09-20 16:53", + "seconds": 1853.6, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/membrane_soluble.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": 10500, + "numerical_rank": 116, + "max_abs": 2.0826101303100586 + }, + "input_audit": { + "rel_change_jitter_1A": 0.06854108348488808, + "rel_change_coord_swap": 0.005355739267542958, + "rel_change_seq_shuffle": 0.0014150050119496882, + "rel_change_rigid_motion": 1.3333202332432847e-05, + "verdict": "pass" + } +} \ No newline at end of file diff --git a/extract/embeddings/membrane_soluble/gearnet/ids_test.txt 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-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": "membrane_soluble", + "date": "2026-09-20 16:22", + "seconds": 64.1, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/membrane_soluble.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": 4.480013370513916 + }, + "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/membrane_soluble/gearnet_pretrained/ids_test.txt b/extract/embeddings/membrane_soluble/gearnet_pretrained/ids_test.txt new file mode 100644 index 0000000000000000000000000000000000000000..026c643368aa746c80ee9a2896e32c734796e113 --- /dev/null +++ b/extract/embeddings/membrane_soluble/gearnet_pretrained/ids_test.txt @@ -0,0 +1,3000 @@ +Q28165 +O14236 +Q6AXV4 +P32037 +Q9S736 +Q9LUB7 +Q9UT93 +P02655 +P11169 +O95865 +Q9XGZ0 +Q9Y7Y7 +P40345 +Q3UMZ3 +Q9JIF5 +Q9HBB8 +Q9LYG3 +Q9HCN2 +O23144 +Q8J0D5 +Q8NIH1 +Q70Z53 +Q15036 +Q59UT5 +D0NRP3 +Q6PEC3 +I7GQA7 +Q9QYR7 +O42993 +Q96S96 +Q8NFF5 +Q9FNN2 +Q08484 +I0J062 +Q7TQ33 +P84029 +Q9SZN7 +Q8BVN7 +P26439 +Q9FKM2 +Q50EX6 +Q8GYP5 +Q8RY99 +P19835 +Q7ZXV8 +Q9JMD0 +O43670 +Q629K1 +Q9C7U7 +Q96HE7 +Q9SJW3 +Q7XI45 +Q6K1S6 +P19492 +Q0WNZ5 +P34221 +Q65Z55 +Q9S9Z2 +Q9S9K9 +Q96GE9 +Q9FNN3 +Q9UH65 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+O15350 +Q9ZVA5 +Q8BG36 +Q9UNL4 +Q9FGN7 +Q9ZSZ8 +P36162 +P93788 diff --git a/extract/embeddings/membrane_soluble/gearnet_pretrained/meta.json b/extract/embeddings/membrane_soluble/gearnet_pretrained/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..a358c1eea831c4cb27b23e6a79eb798a776fc109 --- /dev/null +++ b/extract/embeddings/membrane_soluble/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": "membrane_soluble", + "date": "2026-09-20 17:59", + "seconds": 4905.1, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/membrane_soluble.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": 512, + "max_abs": 343.0392761230469 + }, + "input_audit": { + "rel_change_jitter_1A": 0.6126985997279927, + "rel_change_coord_swap": 0.834870377166093, + "rel_change_seq_shuffle": 0.9662573113499922, + "rel_change_rigid_motion": 1.2520495007830443e-07, + "verdict": "pass" + } +} diff --git a/extract/embeddings/membrane_soluble/gvp/ids_test.txt b/extract/embeddings/membrane_soluble/gvp/ids_test.txt new file mode 100644 index 0000000000000000000000000000000000000000..026c643368aa746c80ee9a2896e32c734796e113 --- /dev/null +++ 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"seed": 20260919, + "n_parameters": 476935, + "inputs_passed": "backbone coordinates and residue identity", + "patch": "patched/gvp_inproc.py", + "task": "membrane_soluble", + "date": "2026-09-20 16:22", + "seconds": 77.7, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/membrane_soluble.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": 10500, + "numerical_rank": 115, + "max_abs": 2.874041795730591 + }, + "input_audit": { + "rel_change_jitter_1A": 0.03118545954140465, + "rel_change_coord_swap": 0.006320145062739492, + "rel_change_seq_shuffle": 0.002777464971628065, + "rel_change_rigid_motion": 8.304387699605636e-08, + "verdict": "pass" + } +} \ No newline at end of file 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+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": "membrane_soluble", + "date": "2026-09-20 16:21", + "seconds": 46.5, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/membrane_soluble.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": 10500, + "numerical_rank": 127, + "max_abs": 2.2452197074890137 + }, + "input_audit": { + "rel_change_jitter_1A": 0.12257404285458484, + "rel_change_coord_swap": 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the chain", + "manifest": "manifest/membrane_soluble.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": 10500, + "numerical_rank": 128, + "max_abs": 1.0335500240325928 + }, + "input_audit": { + "rel_change_jitter_1A": 0.35788752838037763, + "rel_change_coord_swap": 0.3508906190490385, + "rel_change_seq_shuffle": 0.22938682807551403, + "rel_change_rigid_motion": 4.295811789516891e-06, + "verdict": "pass" + } +} diff --git a/extract/embeddings/membrane_soluble/mace/ids_test.txt b/extract/embeddings/membrane_soluble/mace/ids_test.txt new file mode 100644 index 0000000000000000000000000000000000000000..026c643368aa746c80ee9a2896e32c734796e113 --- /dev/null +++ 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"weights_sha256": "e8e9d6fd9722cc4e", + "n_parameters": 584064, + "task": "membrane_soluble", + "date": "2026-09-20 16:21", + "seconds": 40.7, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/membrane_soluble.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": 10500, + "numerical_rank": 127, + "max_abs": 1.7183618545532227 + }, + "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/membrane_soluble/pottsmpnn/ids_test.txt 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@@ -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": "membrane_soluble", + "date": "2026-09-20 16:28", + "seconds": 122.0, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/membrane_soluble.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": 10500, + "numerical_rank": 127, + "max_abs": 3.334198236465454 + }, + "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/membrane_soluble/pottsmpnn_ft/ids_test.txt b/extract/embeddings/membrane_soluble/pottsmpnn_ft/ids_test.txt new file mode 100644 index 0000000000000000000000000000000000000000..026c643368aa746c80ee9a2896e32c734796e113 --- /dev/null +++ b/extract/embeddings/membrane_soluble/pottsmpnn_ft/ids_test.txt @@ -0,0 +1,3000 @@ +Q28165 +O14236 +Q6AXV4 +P32037 +Q9S736 +Q9LUB7 +Q9UT93 +P02655 +P11169 +O95865 +Q9XGZ0 +Q9Y7Y7 +P40345 +Q3UMZ3 +Q9JIF5 +Q9HBB8 +Q9LYG3 +Q9HCN2 +O23144 +Q8J0D5 +Q8NIH1 +Q70Z53 +Q15036 +Q59UT5 +D0NRP3 +Q6PEC3 +I7GQA7 +Q9QYR7 +O42993 +Q96S96 +Q8NFF5 +Q9FNN2 +Q08484 +I0J062 +Q7TQ33 +P84029 +Q9SZN7 +Q8BVN7 +P26439 +Q9FKM2 +Q50EX6 +Q8GYP5 +Q8RY99 +P19835 +Q7ZXV8 +Q9JMD0 +O43670 +Q629K1 +Q9C7U7 +Q96HE7 +Q9SJW3 +Q7XI45 +Q6K1S6 +P19492 +Q0WNZ5 +P34221 +Q65Z55 +Q9S9Z2 +Q9S9K9 +Q96GE9 +Q9FNN3 +Q9UH65 +Q24141 +P32297 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b/extract/embeddings/membrane_soluble/pottsmpnn_ft/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..5c118de76699c09f5413ba29734b4f1271e6dcc2 --- /dev/null +++ b/extract/embeddings/membrane_soluble/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": "membrane_soluble", + "date": "2026-09-20 16:38", + "seconds": 131.9, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/membrane_soluble.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": 10500, + "numerical_rank": 127, + "max_abs": 2.580057144165039 + }, + "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/membrane_soluble/pottsmpnn_pretrained/ids_test.txt b/extract/embeddings/membrane_soluble/pottsmpnn_pretrained/ids_test.txt new file mode 100644 index 0000000000000000000000000000000000000000..026c643368aa746c80ee9a2896e32c734796e113 --- /dev/null +++ b/extract/embeddings/membrane_soluble/pottsmpnn_pretrained/ids_test.txt @@ -0,0 +1,3000 @@ +Q28165 +O14236 +Q6AXV4 +P32037 +Q9S736 +Q9LUB7 +Q9UT93 +P02655 +P11169 +O95865 +Q9XGZ0 +Q9Y7Y7 +P40345 +Q3UMZ3 +Q9JIF5 +Q9HBB8 +Q9LYG3 +Q9HCN2 +O23144 +Q8J0D5 +Q8NIH1 +Q70Z53 +Q15036 +Q59UT5 +D0NRP3 +Q6PEC3 +I7GQA7 +Q9QYR7 +O42993 +Q96S96 +Q8NFF5 +Q9FNN2 +Q08484 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"manifest/membrane_soluble.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": 10500, + "numerical_rank": 127, + "max_abs": 3.322645664215088 + }, + "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/membrane_soluble/pottsmpnn_soluble/ids_test.txt b/extract/embeddings/membrane_soluble/pottsmpnn_soluble/ids_test.txt new file mode 100644 index 0000000000000000000000000000000000000000..026c643368aa746c80ee9a2896e32c734796e113 --- /dev/null +++ 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"pretrained", + "rule": "encoder h_V, masked mean", + "env": "base", + "weights_sha256": "31f0aac7f4cefa1a", + "n_parameters": 1712085, + "task": "membrane_soluble", + "date": "2026-09-20 16:35", + "seconds": 149.5, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/membrane_soluble.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": 10500, + "numerical_rank": 127, + "max_abs": 1.9480880498886108 + }, + "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 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b/extract/embeddings/membrane_soluble/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": "membrane_soluble", + "date": "2026-09-20 16:19", + "seconds": 223.1, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/membrane_soluble.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": 10500, + "numerical_rank": 1024, + "max_abs": 1.328553557395935 + }, + "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/membrane_soluble/protbert_bfd/ids_test.txt b/extract/embeddings/membrane_soluble/protbert_bfd/ids_test.txt new file mode 100644 index 0000000000000000000000000000000000000000..026c643368aa746c80ee9a2896e32c734796e113 --- /dev/null +++ b/extract/embeddings/membrane_soluble/protbert_bfd/ids_test.txt @@ -0,0 +1,3000 @@ +Q28165 +O14236 +Q6AXV4 +P32037 +Q9S736 +Q9LUB7 +Q9UT93 +P02655 +P11169 +O95865 +Q9XGZ0 +Q9Y7Y7 +P40345 +Q3UMZ3 +Q9JIF5 +Q9HBB8 +Q9LYG3 +Q9HCN2 +O23144 +Q8J0D5 +Q8NIH1 +Q70Z53 +Q15036 +Q59UT5 +D0NRP3 +Q6PEC3 +I7GQA7 +Q9QYR7 +O42993 +Q96S96 +Q8NFF5 +Q9FNN2 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only", + "task": "membrane_soluble", + "date": "2026-09-20 16:02", + "seconds": 91.9, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/membrane_soluble.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": 10500, + "numerical_rank": 1023, + "max_abs": 2.247859477996826 + }, + "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/membrane_soluble/proteinmpnn/ids_test.txt b/extract/embeddings/membrane_soluble/proteinmpnn/ids_test.txt new file mode 100644 index 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"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": "membrane_soluble", + "date": "2026-09-20 16:30", + "seconds": 122.7, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/membrane_soluble.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": 10500, + "numerical_rank": 127, + "max_abs": 2.2565181255340576 + }, + "input_audit": { + 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"seconds": 187.6, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/membrane_soluble.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": 10500, + "numerical_rank": 1024, + "max_abs": 0.6457812190055847 + }, + "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/membrane_soluble/ref_composition/ids_test.txt b/extract/embeddings/membrane_soluble/ref_composition/ids_test.txt new file mode 100644 index 0000000000000000000000000000000000000000..026c643368aa746c80ee9a2896e32c734796e113 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a/extract/embeddings/membrane_soluble/saprot/ids_train.txt b/extract/embeddings/membrane_soluble/saprot/ids_train.txt new file mode 100644 index 0000000000000000000000000000000000000000..2f486f2bbbacad80d6657598f47637f9d0c60c0e --- /dev/null +++ b/extract/embeddings/membrane_soluble/saprot/ids_train.txt @@ -0,0 +1,6000 @@ +Q9D6Y1 +Q9H6X4 +Q9XFR0 +P22646 +P62022 +O14804 +P90920 +Q9VYM3 +Q9FXA8 +Q9P7Z6 +Q8MVA6 +O43924 +Q9LFU9 +Q9S823 +Q8WUU5 +P39714 +Q95142 +P0C0W9 +Q14BK3 +O55057 +Q68CJ6 +O57385 +O94598 +Q8BRK8 +Q6SKR5 +Q9VWU1 +Q9ERR2 +Q57YZ9 +Q5TKA1 +O43405 +P29218 +O64948 +Q03557 +Q9Y7R1 +O00299 +O74168 +Q8VYF9 +Q23243 +P02748 +Q64536 +Q8WZJ4 +Q570C0 +P11441 +Q09683 +O60664 +Q8NFX7 +Q06817 +Q1T763 +P00749 +Q3E785 +Q86UT6 +Q13084 +Q12010 +Q8R4Z9 +P49590 +Q9NQE9 +O60237 +P83774 +Q711A6 +P48740 +P0DH95 +A8PZM4 +O42890 +Q9BRF8 +Q9H0N0 +Q9LY23 +O00399 +P51957 +P33441 +O54714 +P97478 +Q5A6U1 +Q13886 +Q8ITC9 +Q9T074 +Q92558 +Q9NQ48 +Q5Y4V3 +P10080 +Q14258 +F4JLE5 +Q9JHQ5 +Q04598 +Q9NWQ9 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sequence; 3Di track: real tokens from mini3di on the structure; no pLDDT masking", + "patch": "patched/saprot_hf.py", + "task": "membrane_soluble", + "date": "2026-09-20 18:08", + "seconds": 766.3, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/membrane_soluble.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": 2.203648805618286 + }, + "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 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b/extract/embeddings/membrane_soluble/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": "membrane_soluble", + "date": "2026-09-20 16:17", + "seconds": 65.7, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/membrane_soluble.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": 10500, + "numerical_rank": 127, + "max_abs": 1.629762887954712 + }, + "input_audit": { + "rel_change_jitter_1A": 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a/extract/embeddings/membrane_soluble/tfn/meta.json b/extract/embeddings/membrane_soluble/tfn/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..f2c18e0b8dff8f79463a7a7b196a6dc475dadd7c --- /dev/null +++ b/extract/embeddings/membrane_soluble/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": "membrane_soluble", + "date": "2026-09-20 16:18", + "seconds": 104.9, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/membrane_soluble.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": 10500, + "numerical_rank": 127, + "max_abs": 3.5326552391052246 + }, + "input_audit": { + "rel_change_jitter_1A": 0.035918458146980324, + "rel_change_coord_swap": 0.0889021986269148, + "rel_change_seq_shuffle": 0.15717390041969298, + "rel_change_rigid_motion": 1.0301484224666915e-07, + "verdict": "pass" + } +} \ No newline at end of file diff --git a/extract/embeddings/membrane_soluble/tfn_pretrained/ids_test.txt b/extract/embeddings/membrane_soluble/tfn_pretrained/ids_test.txt new file mode 100644 index 0000000000000000000000000000000000000000..026c643368aa746c80ee9a2896e32c734796e113 --- /dev/null +++ b/extract/embeddings/membrane_soluble/tfn_pretrained/ids_test.txt @@ -0,0 +1,3000 @@ +Q28165 +O14236 +Q6AXV4 +P32037 +Q9S736 +Q9LUB7 +Q9UT93 +P02655 +P11169 +O95865 +Q9XGZ0 +Q9Y7Y7 +P40345 +Q3UMZ3 +Q9JIF5 +Q9HBB8 +Q9LYG3 +Q9HCN2 +O23144 +Q8J0D5 +Q8NIH1 +Q70Z53 +Q15036 +Q59UT5 +D0NRP3 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a/extract/embeddings/membrane_soluble/tfn_pretrained/ids_train.txt b/extract/embeddings/membrane_soluble/tfn_pretrained/ids_train.txt new file mode 100644 index 0000000000000000000000000000000000000000..2f486f2bbbacad80d6657598f47637f9d0c60c0e --- /dev/null +++ b/extract/embeddings/membrane_soluble/tfn_pretrained/ids_train.txt @@ -0,0 +1,6000 @@ +Q9D6Y1 +Q9H6X4 +Q9XFR0 +P22646 +P62022 +O14804 +P90920 +Q9VYM3 +Q9FXA8 +Q9P7Z6 +Q8MVA6 +O43924 +Q9LFU9 +Q9S823 +Q8WUU5 +P39714 +Q95142 +P0C0W9 +Q14BK3 +O55057 +Q68CJ6 +O57385 +O94598 +Q8BRK8 +Q6SKR5 +Q9VWU1 +Q9ERR2 +Q57YZ9 +Q5TKA1 +O43405 +P29218 +O64948 +Q03557 +Q9Y7R1 +O00299 +O74168 +Q8VYF9 +Q23243 +P02748 +Q64536 +Q8WZJ4 +Q570C0 +P11441 +Q09683 +O60664 +Q8NFX7 +Q06817 +Q1T763 +P00749 +Q3E785 +Q86UT6 +Q13084 +Q12010 +Q8R4Z9 +P49590 +Q9NQE9 +O60237 +P83774 +Q711A6 +P48740 +P0DH95 +A8PZM4 +O42890 +Q9BRF8 +Q9H0N0 +Q9LY23 +O00399 +P51957 +P33441 +O54714 +P97478 +Q5A6U1 +Q13886 +Q8ITC9 +Q9T074 +Q92558 +Q9NQ48 +Q5Y4V3 +P10080 +Q14258 +F4JLE5 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'encoder_state': 39 of 39 tensors", + "weights_sha256": "a7afc00e258bf380", + "n_parameters": 250880, + "task": "membrane_soluble", + "date": "2026-09-20 16:55", + "seconds": 103.7, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/membrane_soluble.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": 10500, + "numerical_rank": 108, + "max_abs": 1.8231700658798218 + }, + "input_audit": { + "rel_change_jitter_1A": 0.03822254381723404, + "rel_change_coord_swap": 0.07263561021148568, + "rel_change_seq_shuffle": 0.28095588441393055, + "rel_change_rigid_motion": 9.598232694941571e-08, + "verdict": "pass" + } +} diff --git a/extract/embeddings/ppi_affinity/ankh_base/ids_chains.txt 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"manifest/ppi_affinity.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": { + "chains": 2589 + }, + "health": { + "n_rows": 2589, + "dim": 768, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 2589, + "numerical_rank": 763, + "max_abs": 0.7802026271820068 + }, + "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/ppi_affinity/cdconv/ids_chains.txt b/extract/embeddings/ppi_affinity/cdconv/ids_chains.txt new file mode 100644 index 0000000000000000000000000000000000000000..8476d4f0eae0217f3eb51c65d62a136e31f0adf0 --- /dev/null +++ b/extract/embeddings/ppi_affinity/cdconv/ids_chains.txt @@ -0,0 +1,2589 @@ +chain_c605c8c1d8bd +chain_7ecce6a26a63 +chain_51aa55454639 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b/extract/embeddings/ppi_affinity/cdconv/meta.json @@ -0,0 +1,37 @@ +{ + "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": "ppi_affinity", + "date": "2026-09-19 19:00", + "seconds": 313.1, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/ppi_affinity.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": { + "chains": 2589 + }, + "health": { + "n_rows": 2589, + "dim": 256, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 2589, + "numerical_rank": 253, + "max_abs": 0.19885845482349396 + }, + "input_audit": { + "rel_change_jitter_1A": 0.0015725446282885969, + "rel_change_coord_swap": 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mean over all residues of the chain", + "manifest": "manifest/ppi_affinity.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": { + "chains": 2589 + }, + "health": { + "n_rows": 2589, + "dim": 128, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 2589, + "numerical_rank": 127, + "max_abs": 0.8631141185760498 + }, + "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/ppi_affinity/esm2_150m/ids_chains.txt b/extract/embeddings/ppi_affinity/esm2_150m/ids_chains.txt new file mode 100644 index 0000000000000000000000000000000000000000..8476d4f0eae0217f3eb51c65d62a136e31f0adf0 --- /dev/null +++ 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index 0000000000000000000000000000000000000000..cb5dac5bc4107201b450914325ad713ccef26a1c --- /dev/null +++ b/extract/embeddings/ppi_affinity/esm2_150m/meta.json @@ -0,0 +1,41 @@ +{ + "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": "ppi_affinity", + "date": "2026-09-19 18:44", + "seconds": 10.6, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/ppi_affinity.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": { + "chains": 2589 + }, + "health": { + "n_rows": 2589, + "dim": 640, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 2589, + "numerical_rank": 639, + "max_abs": 7.13456916809082 + }, + "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/ppi_affinity/esm2_650m/ids_chains.txt b/extract/embeddings/ppi_affinity/esm2_650m/ids_chains.txt new file mode 100644 index 0000000000000000000000000000000000000000..8476d4f0eae0217f3eb51c65d62a136e31f0adf0 --- /dev/null +++ b/extract/embeddings/ppi_affinity/esm2_650m/ids_chains.txt @@ -0,0 +1,2589 @@ +chain_c605c8c1d8bd +chain_7ecce6a26a63 +chain_51aa55454639 +chain_40047354f1c4 +chain_53b53a21d59a +chain_18e8da160412 +chain_e496b708eac5 +chain_33b883bd38c8 +chain_c05205b8e790 +chain_58d194be0d80 +chain_631549834118 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+ "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": "ppi_affinity", + "date": "2026-09-19 18:46", + "seconds": 25.6, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/ppi_affinity.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": { + "chains": 2589 + }, + "health": { + "n_rows": 2589, + "dim": 1280, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 2589, + "numerical_rank": 1279, + "max_abs": 8.617515563964844 + }, + "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/ppi_affinity/esm2_8m/ids_chains.txt b/extract/embeddings/ppi_affinity/esm2_8m/ids_chains.txt new file mode 100644 index 0000000000000000000000000000000000000000..8476d4f0eae0217f3eb51c65d62a136e31f0adf0 --- /dev/null +++ b/extract/embeddings/ppi_affinity/esm2_8m/ids_chains.txt @@ -0,0 +1,2589 @@ +chain_c605c8c1d8bd +chain_7ecce6a26a63 +chain_51aa55454639 +chain_40047354f1c4 +chain_53b53a21d59a +chain_18e8da160412 +chain_e496b708eac5 +chain_33b883bd38c8 +chain_c05205b8e790 +chain_58d194be0d80 +chain_631549834118 +chain_7a36690be49f +chain_dff75d440bf3 +chain_b3cd77c126fe +chain_574772c53458 +chain_2e8b291dd2d2 +chain_2d1ac440b7f4 +chain_877e1bae429d +chain_a91f01cae823 +chain_b310cc32aa6d +chain_e8f81697de00 +chain_461d8c083c16 +chain_66d055404881 +chain_bd1874e4c6c4 +chain_0ca6ae38c1c9 +chain_71220aa2f3e3 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"inputs_passed": "amino-acid sequence only", + "task": "ppi_affinity", + "date": "2026-09-19 18:42", + "seconds": 3.4, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/ppi_affinity.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": { + "chains": 2589 + }, + "health": { + "n_rows": 2589, + "dim": 320, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 2589, + "numerical_rank": 319, + "max_abs": 5.320175647735596 + }, + "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/ppi_affinity/gcpnet_random/ids_chains.txt b/extract/embeddings/ppi_affinity/gcpnet_random/ids_chains.txt new file mode 100644 index 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a/extract/embeddings/ppi_affinity/gcpnet_random/meta.json b/extract/embeddings/ppi_affinity/gcpnet_random/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..9c506823779d34fc316f2587b88ea711c9ea6f08 --- /dev/null +++ b/extract/embeddings/ppi_affinity/gcpnet_random/meta.json @@ -0,0 +1,41 @@ +{ + "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": "ppi_affinity", + "date": "2026-09-19 20:29", + "seconds": 162.6, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/ppi_affinity.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": { + "chains": 2589 + }, + "health": { + "n_rows": 2589, + "dim": 116, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 2589, + "numerical_rank": 116, + "max_abs": 2.0643062591552734 + }, + "input_audit": { + "rel_change_jitter_1A": 0.06854108721017838, + "rel_change_coord_swap": 0.005355729255825281, + "rel_change_seq_shuffle": 0.001415007165633142, + "rel_change_rigid_motion": 1.3346775631362107e-05, + "verdict": "pass" + } +} \ No newline at end of file diff --git a/extract/embeddings/ppi_affinity/pottsmpnn/ids_chains.txt b/extract/embeddings/ppi_affinity/pottsmpnn/ids_chains.txt new file mode 100644 index 0000000000000000000000000000000000000000..8476d4f0eae0217f3eb51c65d62a136e31f0adf0 --- /dev/null +++ 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index 0000000000000000000000000000000000000000..5bc84c9ce867837e13a1f1ab6a406eb5116b1bb6 --- /dev/null +++ b/extract/embeddings/ppi_affinity/pottsmpnn/meta.json @@ -0,0 +1,37 @@ +{ + "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": "ppi_affinity", + "date": "2026-09-19 19:15", + "seconds": 41.3, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/ppi_affinity.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": { + "chains": 2589 + }, + "health": { + "n_rows": 2589, + "dim": 128, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 2589, + "numerical_rank": 127, + "max_abs": 2.9866631031036377 + }, + "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/ppi_affinity/prostt5/ids_chains.txt b/extract/embeddings/ppi_affinity/prostt5/ids_chains.txt new file mode 100644 index 0000000000000000000000000000000000000000..8476d4f0eae0217f3eb51c65d62a136e31f0adf0 --- /dev/null +++ b/extract/embeddings/ppi_affinity/prostt5/ids_chains.txt @@ -0,0 +1,2589 @@ +chain_c605c8c1d8bd +chain_7ecce6a26a63 +chain_51aa55454639 +chain_40047354f1c4 +chain_53b53a21d59a +chain_18e8da160412 +chain_e496b708eac5 +chain_33b883bd38c8 +chain_c05205b8e790 +chain_58d194be0d80 +chain_631549834118 +chain_7a36690be49f +chain_dff75d440bf3 +chain_b3cd77c126fe +chain_574772c53458 +chain_2e8b291dd2d2 +chain_2d1ac440b7f4 +chain_877e1bae429d +chain_a91f01cae823 +chain_b310cc32aa6d +chain_e8f81697de00 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"d7d097d5bf9a993ab8f68488b4681d6ca70db9e5", + "dtype": "float16", + "hidden_size": 1024, + "n_layers": 24, + "n_parameters": 1208164352, + "inputs_passed": "amino-acid sequence only", + "task": "ppi_affinity", + "date": "2026-09-19 19:04", + "seconds": 37.0, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/ppi_affinity.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": { + "chains": 2589 + }, + "health": { + "n_rows": 2589, + "dim": 1024, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 2589, + "numerical_rank": 1022, + "max_abs": 1.3355034589767456 + }, + "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