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"checkpoint": "ElnaggarLab/ankh-base", + "checkpoint_revision": "d99cb6b966530dfc2ae96bc69d9255c2a07308b0", + "dtype": "float32", + "hidden_size": 768, + "n_layers": 48, + "n_parameters": 453170688, + "inputs_passed": "amino-acid sequence only", + "task": "ec_classification", + "date": "2026-09-22 17:00", + "seconds": 59.1, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/ec_classification.csv", + "rows": "held-out cohort: protcompass/confirmation_downstream/ids_ec_classification.txt", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "test": 2000 + }, + "health": { + "n_rows": 2000, + "dim": 768, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 1674, + "numerical_rank": 768, + "max_abs": 0.7743563652038574 + }, + "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" + } +} diff --git a/confirmation_downstream/embeddings/ec_classification/esm2_650m/ids_test.txt b/confirmation_downstream/embeddings/ec_classification/esm2_650m/ids_test.txt new file mode 100644 index 0000000000000000000000000000000000000000..e015e9bdba6f31a0206148bc6778fa43946b3a37 --- /dev/null +++ b/confirmation_downstream/embeddings/ec_classification/esm2_650m/ids_test.txt @@ -0,0 +1,2000 @@ +1vm6_B +5obd_A +4jkt_D +4jko_A +4jkm_B +4jkm_A +4jkl_B +1vnf_A +1vng_A +4jpg_D +1vzc_A +1vza_A +1vrd_B +1vrd_A +1vq3_B +1vq3_A +5o90_A +1vpa_B +1vr7_A +1vit_F +4jjj_A +1vbf_A +4jct_A +1v9s_D +1v9s_C +1v9s_B +1v8y_A +5ol4_A +1v8x_B +1v7c_A +1v77_A +1v59_A +1v8w_A +5o5l_B +1vc4_A +5okd_I +1vhl_C +1vhk_D +1vhk_C +4jj6_B +1vc4_B +4jhx_B +5oj7_A +1vcv_A +1v4t_A +4k7m_A +1wpm_A +5nhg_A +5nhg_B +5nhr_D +1wnx_B +1wnw_B +1wnv_C +3iiq_A +3ij3_A +5n5v_D +5n5v_E +4kaf_B +5n9z_E +5n6y_B +1wkl_A +1wkk_B +3iwu_C +3iwu_H +3iwv_A +5nxe_H +5nwm_A +1w77_A 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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": "ec_classification", + "date": "2026-09-22 16:59", + "seconds": 87.1, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/ec_classification.csv", + "rows": "held-out cohort: protcompass/confirmation_downstream/ids_ec_classification.txt", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "test": 2000 + }, + "health": { + "n_rows": 2000, + "dim": 1280, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 1674, + "numerical_rank": 1279, + "max_abs": 8.526667594909668 + }, + "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" + } +} diff --git a/confirmation_downstream/embeddings/ec_classification/esm3/ids_test.txt b/confirmation_downstream/embeddings/ec_classification/esm3/ids_test.txt new file mode 100644 index 0000000000000000000000000000000000000000..e015e9bdba6f31a0206148bc6778fa43946b3a37 --- /dev/null +++ b/confirmation_downstream/embeddings/ec_classification/esm3/ids_test.txt @@ -0,0 +1,2000 @@ +1vm6_B +5obd_A +4jkt_D +4jko_A +4jkm_B +4jkm_A +4jkl_B +1vnf_A +1vng_A +4jpg_D +1vzc_A +1vza_A +1vrd_B +1vrd_A +1vq3_B +1vq3_A +5o90_A +1vpa_B +1vr7_A +1vit_F +4jjj_A +1vbf_A +4jct_A +1v9s_D +1v9s_C +1v9s_B +1v8y_A +5ol4_A +1v8x_B +1v7c_A +1v77_A +1v59_A +1v8w_A +5o5l_B +1vc4_A +5okd_I +1vhl_C +1vhk_D +1vhk_C +4jj6_B +1vc4_B +4jhx_B +5oj7_A +1vcv_A +1v4t_A +4k7m_A +1wpm_A +5nhg_A +5nhg_B +5nhr_D +1wnx_B +1wnw_B +1wnv_C +3iiq_A +3ij3_A +5n5v_D +5n5v_E +4kaf_B +5n9z_E +5n6y_B 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"final trunk residue embeddings, sequence and structure tracks", + "env": "base", + "checkpoint": "esm3-sm-open-v1/data/weights/esm3_sm_open_v1.pth", + "dtype": "bfloat16", + "n_parameters": 1401735748, + "inputs_passed": "sequence track: true residues; structure track: VQ-VAE tokens from the real backbone (N, CA, C, O, CB) plus coordinates for geometric attention; function, SASA and secondary-structure tracks at their defaults", + "patch": "patched/esm3_inproc.py", + "task": "ec_classification", + "date": "2026-09-22 17:05", + "seconds": 267.4, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/ec_classification.csv", + "rows": "held-out cohort: protcompass/confirmation_downstream/ids_ec_classification.txt", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "test": 2000 + }, + "health": { + "n_rows": 2000, + "dim": 1536, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 2000, + "numerical_rank": 1536, + "max_abs": 9253.294921875 + }, + "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/confirmation_downstream/embeddings/ec_classification/esm_if1/ids_test.txt b/confirmation_downstream/embeddings/ec_classification/esm_if1/ids_test.txt new file mode 100644 index 0000000000000000000000000000000000000000..e015e9bdba6f31a0206148bc6778fa43946b3a37 --- /dev/null +++ b/confirmation_downstream/embeddings/ec_classification/esm_if1/ids_test.txt @@ -0,0 +1,2000 @@ +1vm6_B +5obd_A +4jkt_D +4jko_A +4jkm_B +4jkm_A +4jkl_B +1vnf_A +1vng_A +4jpg_D +1vzc_A +1vza_A +1vrd_B +1vrd_A +1vq3_B +1vq3_A +5o90_A +1vpa_B +1vr7_A +1vit_F +4jjj_A +1vbf_A +4jct_A +1v9s_D +1v9s_C +1v9s_B +1v8y_A +5ol4_A +1v8x_B +1v7c_A +1v77_A +1v59_A +1v8w_A +5o5l_B +1vc4_A +5okd_I 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b/confirmation_downstream/embeddings/ec_classification/esm_if1/meta.json @@ -0,0 +1,36 @@ +{ + "encoder": "esm_if1", + "family": "registry", + "target": "esm_if", + "weights": "pretrained", + "rule": "GVP-Transformer encoder output before decoding", + "env": "base", + "weights_sha256": "0edb76de890a0108", + "n_parameters": 141662150, + "task": "ec_classification", + "date": "2026-09-22 17:07", + "seconds": 157.2, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/ec_classification.csv", + "rows": "held-out cohort: protcompass/confirmation_downstream/ids_ec_classification.txt", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "test": 2000 + }, + "health": { + "n_rows": 2000, + "dim": 512, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 2000, + "numerical_rank": 511, + "max_abs": 0.9411705732345581 + }, + "input_audit": { + "rel_change_jitter_1A": 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"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": "ec_classification", + "date": "2026-09-22 17:08", + "seconds": 14.2, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/ec_classification.csv", + "rows": "held-out cohort: protcompass/confirmation_downstream/ids_ec_classification.txt", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "test": 2000 + }, + "health": { + "n_rows": 2000, + "dim": 128, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 1999, + "numerical_rank": 127, 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b/confirmation_downstream/embeddings/ec_classification/prottrans_t5_xl_u50/meta.json @@ -0,0 +1,41 @@ +{ + "encoder": "prottrans_t5_xl_u50", + "family": "hf_plm", + "target": "Rostlab/prot_t5_xl_half_uniref50-enc", + "weights": "pretrained", + "rule": "final residue states, special tokens removed, masked mean over valid residues", + "env": "base", + "checkpoint": "Rostlab/prot_t5_xl_half_uniref50-enc", + "checkpoint_revision": "94a6abc029ae13029317b140b7424e012bf8dfbf", + "dtype": "float16", + "hidden_size": 1024, + "n_layers": 24, + "n_parameters": 1208141824, + "inputs_passed": "amino-acid sequence only", + "task": "ec_classification", + "date": "2026-09-22 17:19", + "seconds": 73.7, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/ec_classification.csv", + "rows": "held-out cohort: protcompass/confirmation_downstream/ids_ec_classification.txt", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see 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+} diff --git a/confirmation_downstream/embeddings/fluorescence/esm3/ids_test.txt b/confirmation_downstream/embeddings/fluorescence/esm3/ids_test.txt new file mode 100644 index 0000000000000000000000000000000000000000..bcffd989e4903191ffb3312cff9d865b367b919f --- /dev/null +++ b/confirmation_downstream/embeddings/fluorescence/esm3/ids_test.txt @@ -0,0 +1,2000 @@ +gfp__test_000014 +gfp__test_000018 +gfp__test_000041 +gfp__test_000076 +gfp__test_000090 +gfp__test_000105 +gfp__test_000111 +gfp__test_000116 +gfp__test_000119 +gfp__test_000126 +gfp__test_000193 +gfp__test_000205 +gfp__test_000206 +gfp__test_000211 +gfp__test_000220 +gfp__test_000221 +gfp__test_000223 +gfp__test_000243 +gfp__test_000254 +gfp__test_000257 +gfp__test_000273 +gfp__test_000279 +gfp__test_000301 +gfp__test_000330 +gfp__test_000336 +gfp__test_000346 +gfp__test_000348 +gfp__test_000362 +gfp__test_000368 +gfp__test_000398 +gfp__test_000410 +gfp__test_000450 +gfp__test_000456 +gfp__test_000471 +gfp__test_000472 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b/confirmation_downstream/embeddings/fluorescence/tfn_pretrained/meta.json @@ -0,0 +1,39 @@ +{ + "encoder": "tfn_pretrained", + "family": "registry", + "target": "tfn_pretrained", + "weights": "pretrained", + "rule": "final invariant node states of the wrapper, masked mean over valid residues", + "env": "base", + "checkpoint": "checkpoints/tfn_pretrained/best.pt", + "checkpoint_sha256": "17af58de61a4674c", + "checkpoint_loaded_by": "strict load of 'encoder_state': 39 of 39 tensors", + "weights_sha256": "a7afc00e258bf380", + "n_parameters": 250880, + "task": "fluorescence", + "date": "2026-09-22 19:45", + "seconds": 5.0, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/fluorescence.csv", + "rows": "held-out cohort: protcompass/confirmation_downstream/ids_fluorescence.txt", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "test": 2000 + }, + "health": { + 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of the chain", + "manifest": "manifest/go_bp.csv", + "rows": "held-out cohort: protcompass/confirmation_downstream/ids_go_bp.txt", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "valid": 907 + }, + "health": { + "n_rows": 907, + "dim": 768, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 907, + "numerical_rank": 768, + "max_abs": 0.7396242618560791 + }, + "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" + } +} diff --git a/confirmation_downstream/embeddings/go_bp/esm2_650m/ids_valid.txt b/confirmation_downstream/embeddings/go_bp/esm2_650m/ids_valid.txt new file mode 100644 index 0000000000000000000000000000000000000000..bde0a6401e8489e586ef4568dd4b759f0f4a2c5b --- /dev/null +++ b/confirmation_downstream/embeddings/go_bp/esm2_650m/ids_valid.txt 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"family": "patched", + "target": "esm3_inproc", + "weights": "pretrained", + "rule": "final trunk residue embeddings, sequence and structure tracks", + "env": "base", + "checkpoint": "esm3-sm-open-v1/data/weights/esm3_sm_open_v1.pth", + "dtype": "bfloat16", + "n_parameters": 1401735748, + "inputs_passed": "sequence track: true residues; structure track: VQ-VAE tokens from the real backbone (N, CA, C, O, CB) plus coordinates for geometric attention; function, SASA and secondary-structure tracks at their defaults", + "patch": "patched/esm3_inproc.py", + "task": "go_bp", + "date": "2026-09-22 17:21", + "seconds": 69.5, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/go_bp.csv", + "rows": "held-out cohort: protcompass/confirmation_downstream/ids_go_bp.txt", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "valid": 907 + }, + "health": { + "n_rows": 907, + "dim": 1536, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 907, + "numerical_rank": 906, + "max_abs": 9039.6796875 + }, + "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/confirmation_downstream/embeddings/go_bp/esm_if1/ids_valid.txt b/confirmation_downstream/embeddings/go_bp/esm_if1/ids_valid.txt new file mode 100644 index 0000000000000000000000000000000000000000..bde0a6401e8489e586ef4568dd4b759f0f4a2c5b --- /dev/null +++ b/confirmation_downstream/embeddings/go_bp/esm_if1/ids_valid.txt @@ -0,0 +1,907 @@ +2oof_A +5e3v_A +5f8e_A +5dor_A +5fg0_A +6gov_N +2mxz_A +2wrh_I +4y0a_A +2ov6_A +5fb3_A +5fau_A +6fz6_A +2ose_A +4ywo_A +2xqc_A +4yj1_A +2o59_A +6fws_A +2nwm_A +4ykf_A +1fr5_A +2x3e_A +2xig_A +5eov_A +1h4e_A +4ybg_A +2o01_G +2xhl_B +2o01_F +2xdq_A +2xhz_A +2nwh_A +5ey3_A 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"n_per_split": { + "valid": 907 + }, + "health": { + "n_rows": 907, + "dim": 512, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 907, + "numerical_rank": 511, + "max_abs": 1.101523756980896 + }, + "input_audit": { + "rel_change_jitter_1A": 1.5038822055183396, + "rel_change_coord_swap": 0.44554345045628896, + "rel_change_seq_shuffle": 3.76796040101069e-07, + "rel_change_rigid_motion": 1.1093354809109465e-05, + "verdict": "pass" + } +} diff --git a/confirmation_downstream/embeddings/go_bp/proteinmpnn/ids_valid.txt b/confirmation_downstream/embeddings/go_bp/proteinmpnn/ids_valid.txt new file mode 100644 index 0000000000000000000000000000000000000000..bde0a6401e8489e586ef4568dd4b759f0f4a2c5b --- /dev/null +++ b/confirmation_downstream/embeddings/go_bp/proteinmpnn/ids_valid.txt @@ -0,0 +1,907 @@ +2oof_A +5e3v_A +5f8e_A +5dor_A +5fg0_A +6gov_N +2mxz_A +2wrh_I +4y0a_A +2ov6_A +5fb3_A +5fau_A +6fz6_A +2ose_A +4ywo_A +2xqc_A +4yj1_A +2o59_A +6fws_A +2nwm_A +4ykf_A +1fr5_A +2x3e_A 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over all residues of the chain", + "manifest": "manifest/go_bp.csv", + "rows": "held-out cohort: protcompass/confirmation_downstream/ids_go_bp.txt", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "valid": 907 + }, + "health": { + "n_rows": 907, + "dim": 128, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 907, + "numerical_rank": 127, + "max_abs": 2.24920654296875 + }, + "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 --git a/confirmation_downstream/embeddings/go_bp/prottrans_t5_xl_u50/ids_valid.txt b/confirmation_downstream/embeddings/go_bp/prottrans_t5_xl_u50/ids_valid.txt new file mode 100644 index 0000000000000000000000000000000000000000..bde0a6401e8489e586ef4568dd4b759f0f4a2c5b --- /dev/null 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over valid residues", + "env": "base", + "checkpoint": "Rostlab/prot_t5_xl_half_uniref50-enc", + "checkpoint_revision": "94a6abc029ae13029317b140b7424e012bf8dfbf", + "dtype": "float16", + "hidden_size": 1024, + "n_layers": 24, + "n_parameters": 1208141824, + "inputs_passed": "amino-acid sequence only", + "task": "go_bp", + "date": "2026-09-22 17:19", + "seconds": 17.5, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/go_bp.csv", + "rows": "held-out cohort: protcompass/confirmation_downstream/ids_go_bp.txt", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "valid": 907 + }, + "health": { + "n_rows": 907, + "dim": 1024, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 907, + "numerical_rank": 906, + "max_abs": 0.3982395529747009 + }, + "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" + } +} diff --git a/confirmation_downstream/embeddings/go_mf/ankh_base/ids_valid.txt b/confirmation_downstream/embeddings/go_mf/ankh_base/ids_valid.txt new file mode 100644 index 0000000000000000000000000000000000000000..fb2e1f945ba0d542f4028f3c7b0bb42feec3e94e --- /dev/null +++ b/confirmation_downstream/embeddings/go_mf/ankh_base/ids_valid.txt @@ -0,0 +1,1033 @@ +5mhf_A +3s47_A +5lda_A +5mgz_A +4cud_A +5lwg_B +5l7n_A +5l8s_A +2cfc_A +4ch7_A +5lcx_A +3rd8_A +3rrm_C +3rde_A +2cj1_A +2cw3_A +5lc5_E +3ch8_A +4d0l_A +4cq1_A +2d4e_A +3gee_A +2d5v_A +2cs2_A +5lqd_A +5lsq_A +2d4v_A +3rue_A +2cq9_A +3ru8_X +3gbe_A +5m99_B +5lyw_A +5me6_A +3s2f_A +2cvk_A +2dga_A +3gju_A +3gh6_A +4cxu_A +3ccm_W +5m3k_C +5ly3_A +5jph_A +3gxk_A +5jnu_A +4nq1_A +2ffh_A +3gyx_B +4nov_A +4e44_A +5jx1_A +3qhq_A +2f1z_A +3qgy_A +4udf_1B +3qde_A +3gw2_A +2f9h_A +3qau_A +2g9w_A +3h33_A +3ppi_A +3ppb_A +3ba1_A +4eml_A +3pmi_A +3h49_A +5it7_XX 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--- /dev/null +++ b/confirmation_downstream/embeddings/go_mf/ankh_base/meta.json @@ -0,0 +1,41 @@ +{ + "encoder": "ankh_base", + "family": "hf_plm", + "target": "ElnaggarLab/ankh-base", + "weights": "pretrained", + "rule": "final residue states, special tokens removed, masked mean over valid residues", + "env": "base", + "checkpoint": "ElnaggarLab/ankh-base", + "checkpoint_revision": "d99cb6b966530dfc2ae96bc69d9255c2a07308b0", + "dtype": "float32", + "hidden_size": 768, + "n_layers": 48, + "n_parameters": 453170688, + "inputs_passed": "amino-acid sequence only", + "task": "go_mf", + "date": "2026-09-22 17:09", + "seconds": 30.7, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/go_mf.csv", + "rows": "held-out cohort: protcompass/confirmation_downstream/ids_go_mf.txt", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "valid": 1033 + }, + "health": { + "n_rows": 1033, + "dim": 768, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 1033, + "numerical_rank": 768, + "max_abs": 0.7149300575256348 + }, + "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" + } +} diff --git a/confirmation_downstream/embeddings/go_mf/esm2_650m/ids_valid.txt b/confirmation_downstream/embeddings/go_mf/esm2_650m/ids_valid.txt new file mode 100644 index 0000000000000000000000000000000000000000..fb2e1f945ba0d542f4028f3c7b0bb42feec3e94e --- /dev/null +++ b/confirmation_downstream/embeddings/go_mf/esm2_650m/ids_valid.txt @@ -0,0 +1,1033 @@ +5mhf_A +3s47_A +5lda_A +5mgz_A +4cud_A +5lwg_B +5l7n_A +5l8s_A +2cfc_A +4ch7_A +5lcx_A +3rd8_A +3rrm_C +3rde_A +2cj1_A +2cw3_A +5lc5_E +3ch8_A +4d0l_A +4cq1_A +2d4e_A +3gee_A +2d5v_A +2cs2_A +5lqd_A +5lsq_A +2d4v_A +3rue_A +2cq9_A +3ru8_X +3gbe_A +5m99_B +5lyw_A +5me6_A +3s2f_A +2cvk_A 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+1md6_A +1x0p_A +192l_A +1wo8_A diff --git a/confirmation_downstream/embeddings/go_mf/esm2_650m/meta.json b/confirmation_downstream/embeddings/go_mf/esm2_650m/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..e4d47f6e8fe98fc01af580fa3719ea59689589a4 --- /dev/null +++ b/confirmation_downstream/embeddings/go_mf/esm2_650m/meta.json @@ -0,0 +1,41 @@ +{ + "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": "go_mf", + "date": "2026-09-22 17:08", + "seconds": 22.2, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/go_mf.csv", + "rows": "held-out cohort: protcompass/confirmation_downstream/ids_go_mf.txt", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "valid": 1033 + }, + "health": { + "n_rows": 1033, + "dim": 1280, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 1033, + "numerical_rank": 1032, + "max_abs": 8.529074668884277 + }, + "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" + } +} diff --git a/confirmation_downstream/embeddings/go_mf/esm3/ids_valid.txt b/confirmation_downstream/embeddings/go_mf/esm3/ids_valid.txt new file mode 100644 index 0000000000000000000000000000000000000000..fb2e1f945ba0d542f4028f3c7b0bb42feec3e94e --- /dev/null +++ b/confirmation_downstream/embeddings/go_mf/esm3/ids_valid.txt @@ -0,0 +1,1033 @@ +5mhf_A 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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": "2026-09-22 17:11", + "seconds": 114.8, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/go_mf.csv", + "rows": "held-out cohort: protcompass/confirmation_downstream/ids_go_mf.txt", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "valid": 1033 + }, + "health": { + "n_rows": 1033, + "dim": 1536, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 1033, + "numerical_rank": 1032, + "max_abs": 9194.4287109375 + }, + "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/confirmation_downstream/embeddings/go_mf/esm_if1/ids_valid.txt b/confirmation_downstream/embeddings/go_mf/esm_if1/ids_valid.txt new file mode 100644 index 0000000000000000000000000000000000000000..fb2e1f945ba0d542f4028f3c7b0bb42feec3e94e --- /dev/null +++ b/confirmation_downstream/embeddings/go_mf/esm_if1/ids_valid.txt @@ -0,0 +1,1033 @@ +5mhf_A +3s47_A +5lda_A +5mgz_A +4cud_A +5lwg_B +5l7n_A +5l8s_A +2cfc_A +4ch7_A +5lcx_A +3rd8_A +3rrm_C +3rde_A +2cj1_A +2cw3_A +5lc5_E +3ch8_A +4d0l_A +4cq1_A +2d4e_A +3gee_A +2d5v_A +2cs2_A +5lqd_A +5lsq_A +2d4v_A +3rue_A +2cq9_A +3ru8_X +3gbe_A +5m99_B +5lyw_A +5me6_A +3s2f_A +2cvk_A +2dga_A +3gju_A +3gh6_A +4cxu_A +3ccm_W +5m3k_C +5ly3_A +5jph_A +3gxk_A +5jnu_A +4nq1_A +2ffh_A +3gyx_B +4nov_A +4e44_A +5jx1_A +3qhq_A +2f1z_A +3qgy_A +4udf_1B +3qde_A +3gw2_A +2f9h_A +3qau_A +2g9w_A +3h33_A +3ppi_A +3ppb_A +3ba1_A +4eml_A +3pmi_A +3h49_A +5it7_XX +4en2_B +2ghb_A +2gje_A +5it7_JJ +5it7_jj 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b/confirmation_downstream/embeddings/go_mf/esm_if1/meta.json @@ -0,0 +1,36 @@ +{ + "encoder": "esm_if1", + "family": "registry", + "target": "esm_if", + "weights": "pretrained", + "rule": "GVP-Transformer encoder output before decoding", + "env": "base", + "weights_sha256": "0edb76de890a0108", + "n_parameters": 141662150, + "task": "go_mf", + "date": "2026-09-22 17:12", + "seconds": 45.8, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/go_mf.csv", + "rows": "held-out cohort: protcompass/confirmation_downstream/ids_go_mf.txt", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "valid": 1033 + }, + "health": { + "n_rows": 1033, + "dim": 512, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 1033, + "numerical_rank": 511, + "max_abs": 1.143680453300476 + }, + "input_audit": { + "rel_change_jitter_1A": 1.5038822048167173, + "rel_change_coord_swap": 0.4455433849587538, + "rel_change_seq_shuffle": 3.7089917072828197e-07, + "rel_change_rigid_motion": 1.1095585718306348e-05, + "verdict": "pass" + } +} diff --git a/confirmation_downstream/embeddings/go_mf/proteinmpnn/ids_valid.txt b/confirmation_downstream/embeddings/go_mf/proteinmpnn/ids_valid.txt new file mode 100644 index 0000000000000000000000000000000000000000..fb2e1f945ba0d542f4028f3c7b0bb42feec3e94e --- /dev/null +++ b/confirmation_downstream/embeddings/go_mf/proteinmpnn/ids_valid.txt @@ -0,0 +1,1033 @@ +5mhf_A +3s47_A +5lda_A +5mgz_A +4cud_A +5lwg_B +5l7n_A +5l8s_A +2cfc_A +4ch7_A +5lcx_A +3rd8_A +3rrm_C +3rde_A +2cj1_A +2cw3_A +5lc5_E +3ch8_A +4d0l_A +4cq1_A +2d4e_A +3gee_A +2d5v_A +2cs2_A +5lqd_A +5lsq_A +2d4v_A +3rue_A +2cq9_A +3ru8_X +3gbe_A +5m99_B +5lyw_A +5me6_A +3s2f_A +2cvk_A +2dga_A +3gju_A +3gh6_A +4cxu_A +3ccm_W +5m3k_C +5ly3_A +5jph_A +3gxk_A +5jnu_A +4nq1_A +2ffh_A +3gyx_B +4nov_A +4e44_A +5jx1_A +3qhq_A +2f1z_A +3qgy_A +4udf_1B +3qde_A +3gw2_A +2f9h_A +3qau_A 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0000000000000000000000000000000000000000..f84808affb21252fca94738e28becbbfa20a55f8 --- /dev/null +++ b/confirmation_downstream/embeddings/go_mf/proteinmpnn/meta.json @@ -0,0 +1,39 @@ +{ + "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_mf", + "date": "2026-09-22 17:12", + "seconds": 7.5, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/go_mf.csv", + "rows": "held-out cohort: protcompass/confirmation_downstream/ids_go_mf.txt", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "valid": 1033 + }, + "health": { + "n_rows": 1033, + "dim": 128, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 1033, + "numerical_rank": 127, + "max_abs": 2.2603795528411865 + }, + "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 --git a/confirmation_downstream/embeddings/go_mf/prottrans_t5_xl_u50/ids_valid.txt b/confirmation_downstream/embeddings/go_mf/prottrans_t5_xl_u50/ids_valid.txt new file mode 100644 index 0000000000000000000000000000000000000000..fb2e1f945ba0d542f4028f3c7b0bb42feec3e94e --- /dev/null +++ b/confirmation_downstream/embeddings/go_mf/prottrans_t5_xl_u50/ids_valid.txt @@ -0,0 +1,1033 @@ +5mhf_A +3s47_A +5lda_A +5mgz_A +4cud_A +5lwg_B +5l7n_A +5l8s_A +2cfc_A +4ch7_A +5lcx_A +3rd8_A +3rrm_C +3rde_A +2cj1_A +2cw3_A +5lc5_E +3ch8_A +4d0l_A +4cq1_A +2d4e_A +3gee_A +2d5v_A +2cs2_A 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sequence only", + "task": "go_mf", + "date": "2026-09-22 17:09", + "seconds": 34.1, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/go_mf.csv", + "rows": "held-out cohort: protcompass/confirmation_downstream/ids_go_mf.txt", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "valid": 1033 + }, + "health": { + "n_rows": 1033, + "dim": 1024, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 1033, + "numerical_rank": 1024, + "max_abs": 0.3951055407524109 + }, + "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" + } +} diff --git a/confirmation_downstream/embeddings/membrane_soluble/ankh_base/ids_test.txt b/confirmation_downstream/embeddings/membrane_soluble/ankh_base/ids_test.txt new file mode 100644 index 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0000000000000000000000000000000000000000..23438da9d15751060c66fe134d7c6c8a3f4173b0 --- /dev/null +++ b/confirmation_downstream/embeddings/membrane_soluble/ankh_base/meta.json @@ -0,0 +1,41 @@ +{ + "encoder": "ankh_base", + "family": "hf_plm", + "target": "ElnaggarLab/ankh-base", + "weights": "pretrained", + "rule": "final residue states, special tokens removed, masked mean over valid residues", + "env": "base", + "checkpoint": "ElnaggarLab/ankh-base", + "checkpoint_revision": "d99cb6b966530dfc2ae96bc69d9255c2a07308b0", + "dtype": "float32", + "hidden_size": 768, + "n_layers": 48, + "n_parameters": 453170688, + "inputs_passed": "amino-acid sequence only", + "task": "membrane_soluble", + "date": "2026-09-22 17:01", + "seconds": 75.4, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/membrane_soluble.csv", + "rows": "held-out cohort: protcompass/confirmation_downstream/ids_membrane_soluble.txt", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "test": 1692 + }, + "health": { + "n_rows": 1692, + "dim": 768, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 1692, + "numerical_rank": 768, + "max_abs": 0.6937401294708252 + }, + "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" + } +} diff --git a/confirmation_downstream/embeddings/membrane_soluble/esm1b/ids_test.txt b/confirmation_downstream/embeddings/membrane_soluble/esm1b/ids_test.txt new file mode 100644 index 0000000000000000000000000000000000000000..6d54054c3db4968dfe5164f13e01a1604873b4b2 --- /dev/null +++ b/confirmation_downstream/embeddings/membrane_soluble/esm1b/ids_test.txt @@ -0,0 +1,1692 @@ +Q9Y512 +Q9BX59 +A1IGX5 +Q96LB9 +P97952 +Q9LY87 +P53742 +Q9FI46 +Q12247 +Q8BHK1 +Q04868 +Q9BRQ6 +Q22663 +Q00954 +P68107 +Q8NIB6 +Q9USH6 +O43041 +Q93V61 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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": "membrane_soluble", + "date": "2026-09-22 19:28", + "seconds": 35.8, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/membrane_soluble.csv", + "rows": "held-out cohort: protcompass/confirmation_downstream/ids_membrane_soluble.txt", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "test": 1692 + }, + "health": { + "n_rows": 1692, + "dim": 1280, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 1692, + "numerical_rank": 1279, + "max_abs": 17.807741165161133 + }, + "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" + } +} diff --git a/confirmation_downstream/embeddings/membrane_soluble/esm2_3b/ids_test.txt b/confirmation_downstream/embeddings/membrane_soluble/esm2_3b/ids_test.txt new file mode 100644 index 0000000000000000000000000000000000000000..6d54054c3db4968dfe5164f13e01a1604873b4b2 --- /dev/null +++ b/confirmation_downstream/embeddings/membrane_soluble/esm2_3b/ids_test.txt @@ -0,0 +1,1692 @@ +Q9Y512 +Q9BX59 +A1IGX5 +Q96LB9 +P97952 +Q9LY87 +P53742 +Q9FI46 +Q12247 +Q8BHK1 +Q04868 +Q9BRQ6 +Q22663 +Q00954 +P68107 +Q8NIB6 +Q9USH6 +O43041 +Q93V61 +P48375 +P62942 +Q9BXJ7 +Q8BJQ4 +O43290 +Q24JK1 +Q9LSI7 +Q9SN78 +Q22053 +Q07699 +Q91VB2 +Q9XHV0 +Q8VZQ2 +Q9SAR1 +Q6Z6W2 +Q8JG54 +Q9SJX8 +Q9LTC4 +Q6ZJM9 +Q9C0U3 +Q6L9W6 +Q1PE39 +P01012 +B4FIJ0 +Q969J3 +D4B1S5 +P0C2X8 +P39007 +P34326 +Q9XIM0 +Q12106 +O77475 +Q96CW1 +Q10414 +J3SBP3 +Q14032 +Q9FI73 +Q12438 +Q9GM70 +Q4KLN5 +Q8VYS2 +P38875 +P53123 +A0A125S9E4 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0000000000000000000000000000000000000000..11a8bcd89f923a88ff9fd11663363796fa71ea5c --- /dev/null +++ b/confirmation_downstream/embeddings/membrane_soluble/esm2_650m/meta.json @@ -0,0 +1,41 @@ +{ + "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": "2026-09-22 16:58", + "seconds": 47.9, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/membrane_soluble.csv", + "rows": "held-out cohort: protcompass/confirmation_downstream/ids_membrane_soluble.txt", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "test": 1692 + }, + "health": { + "n_rows": 1692, + "dim": 1280, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 1692, + "numerical_rank": 1279, + "max_abs": 8.511129379272461 + }, + "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" + } +} diff --git a/confirmation_downstream/embeddings/membrane_soluble/esm3/ids_test.txt b/confirmation_downstream/embeddings/membrane_soluble/esm3/ids_test.txt new file mode 100644 index 0000000000000000000000000000000000000000..6d54054c3db4968dfe5164f13e01a1604873b4b2 --- /dev/null +++ b/confirmation_downstream/embeddings/membrane_soluble/esm3/ids_test.txt @@ -0,0 +1,1692 @@ +Q9Y512 +Q9BX59 +A1IGX5 +Q96LB9 +P97952 +Q9LY87 +P53742 +Q9FI46 +Q12247 +Q8BHK1 +Q04868 +Q9BRQ6 +Q22663 +Q00954 +P68107 +Q8NIB6 +Q9USH6 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"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": "2026-09-22 17:05", + "seconds": 266.7, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/membrane_soluble.csv", + "rows": "held-out cohort: protcompass/confirmation_downstream/ids_membrane_soluble.txt", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "test": 1692 + }, + "health": { + "n_rows": 1692, + "dim": 1536, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 1692, + "numerical_rank": 1536, + "max_abs": 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"manifest": "manifest/membrane_soluble.csv", + "rows": "held-out cohort: protcompass/confirmation_downstream/ids_membrane_soluble.txt", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "test": 1692 + }, + "health": { + "n_rows": 1692, + "dim": 512, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 1692, + "numerical_rank": 511, + "max_abs": 1.2780234813690186 + }, + "input_audit": { + "rel_change_jitter_1A": 1.5038822996000798, + "rel_change_coord_swap": 0.445543383018016, + "rel_change_seq_shuffle": 3.698398388073932e-07, + "rel_change_rigid_motion": 1.1060181134713752e-05, + "verdict": "pass" + } +} diff --git a/confirmation_downstream/embeddings/membrane_soluble/foldseek_3di/ids_test.txt b/confirmation_downstream/embeddings/membrane_soluble/foldseek_3di/ids_test.txt new file mode 100644 index 0000000000000000000000000000000000000000..6d54054c3db4968dfe5164f13e01a1604873b4b2 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b/confirmation_downstream/embeddings/membrane_soluble/foldseek_3di/meta.json @@ -0,0 +1,38 @@ +{ + "encoder": "foldseek_3di", + "family": "patched", + "target": "foldseek_3di", + "weights": "pretrained", + "rule": "one-hot 3Di state per residue; protein level is the state frequency", + "env": "base", + "tool": "mini3di 0.2.1", + "inputs_passed": "N, CA, C, CB coordinates", + "n_parameters": 0, + "patch": "patched/foldseek_3di.py", + "task": "membrane_soluble", + "date": "2026-09-22 19:32", + "seconds": 5.9, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/membrane_soluble.csv", + "rows": "held-out cohort: protcompass/confirmation_downstream/ids_membrane_soluble.txt", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "test": 1692 + }, + "health": { + "n_rows": 1692, + "dim": 20, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 1691, + "numerical_rank": 19, + "max_abs": 0.9894366264343262 + }, + "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" + } +} diff --git a/confirmation_downstream/embeddings/membrane_soluble/gearnet_pretrained/ids_test.txt b/confirmation_downstream/embeddings/membrane_soluble/gearnet_pretrained/ids_test.txt new file mode 100644 index 0000000000000000000000000000000000000000..6d54054c3db4968dfe5164f13e01a1604873b4b2 --- /dev/null +++ b/confirmation_downstream/embeddings/membrane_soluble/gearnet_pretrained/ids_test.txt @@ -0,0 +1,1692 @@ +Q9Y512 +Q9BX59 +A1IGX5 +Q96LB9 +P97952 +Q9LY87 +P53742 +Q9FI46 +Q12247 +Q8BHK1 +Q04868 +Q9BRQ6 +Q22663 +Q00954 +P68107 +Q8NIB6 +Q9USH6 +O43041 +Q93V61 +P48375 +P62942 +Q9BXJ7 +Q8BJQ4 +O43290 +Q24JK1 +Q9LSI7 +Q9SN78 +Q22053 +Q07699 +Q91VB2 +Q9XHV0 +Q8VZQ2 +Q9SAR1 +Q6Z6W2 +Q8JG54 +Q9SJX8 +Q9LTC4 +Q6ZJM9 +Q9C0U3 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"6dc11e2db6eff3c9", + "checkpoint_loaded_by": "wrapper load_pretrained()", + "weights_sha256": "9eaaa8a2c8a79a37", + "n_parameters": 20145635, + "task": "membrane_soluble", + "date": "2026-09-22 19:32", + "seconds": 156.7, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/membrane_soluble.csv", + "rows": "held-out cohort: protcompass/confirmation_downstream/ids_membrane_soluble.txt", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "test": 1692 + }, + "health": { + "n_rows": 1692, + "dim": 512, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 1692, + "numerical_rank": 512, + "max_abs": 157.8610076904297 + }, + "input_audit": { + "rel_change_jitter_1A": 0.6126984881141899, + "rel_change_coord_swap": 0.8348703678855703, + "rel_change_seq_shuffle": 0.9662573634491042, + "rel_change_rigid_motion": 1.1957254400632916e-07, + "verdict": "pass" + } +} 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--git a/confirmation_downstream/embeddings/membrane_soluble/ipa_pretrained/meta.json b/confirmation_downstream/embeddings/membrane_soluble/ipa_pretrained/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..76e190a85c38f13d41b12a31302840111d2630a5 --- /dev/null +++ b/confirmation_downstream/embeddings/membrane_soluble/ipa_pretrained/meta.json @@ -0,0 +1,39 @@ +{ + "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": "membrane_soluble", + "date": "2026-09-22 19:33", + "seconds": 5.1, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/membrane_soluble.csv", + "rows": "held-out cohort: protcompass/confirmation_downstream/ids_membrane_soluble.txt", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "test": 1692 + }, + "health": { + "n_rows": 1692, + "dim": 128, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 1692, + "numerical_rank": 128, + "max_abs": 0.961031973361969 + }, + "input_audit": { + "rel_change_jitter_1A": 0.35788758264242265, + "rel_change_coord_swap": 0.3508904172664656, + "rel_change_seq_shuffle": 0.22938646599604673, + "rel_change_rigid_motion": 4.359663094916371e-06, + "verdict": "pass" + } +} diff --git a/confirmation_downstream/embeddings/membrane_soluble/pottsmpnn_pretrained/ids_test.txt b/confirmation_downstream/embeddings/membrane_soluble/pottsmpnn_pretrained/ids_test.txt new file mode 100644 index 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index 0000000000000000000000000000000000000000..e900bcb3bb4827b8cfcc8956739a4c0c84ea6c69 --- /dev/null +++ b/confirmation_downstream/embeddings/membrane_soluble/pottsmpnn_pretrained/meta.json @@ -0,0 +1,36 @@ +{ + "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": "membrane_soluble", + "date": "2026-09-22 19:32", + "seconds": 8.7, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/membrane_soluble.csv", + "rows": "held-out cohort: protcompass/confirmation_downstream/ids_membrane_soluble.txt", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "test": 1692 + }, + "health": { + "n_rows": 1692, + "dim": 128, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 1692, + "numerical_rank": 127, + "max_abs": 3.303626537322998 + }, + "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" + } +} diff --git a/confirmation_downstream/embeddings/membrane_soluble/prostt5/ids_test.txt b/confirmation_downstream/embeddings/membrane_soluble/prostt5/ids_test.txt new file mode 100644 index 0000000000000000000000000000000000000000..6d54054c3db4968dfe5164f13e01a1604873b4b2 --- /dev/null +++ b/confirmation_downstream/embeddings/membrane_soluble/prostt5/ids_test.txt @@ -0,0 +1,1692 @@ +Q9Y512 +Q9BX59 +A1IGX5 +Q96LB9 +P97952 +Q9LY87 +P53742 +Q9FI46 +Q12247 +Q8BHK1 +Q04868 +Q9BRQ6 +Q22663 +Q00954 +P68107 +Q8NIB6 +Q9USH6 +O43041 +Q93V61 +P48375 +P62942 +Q9BXJ7 +Q8BJQ4 +O43290 +Q24JK1 +Q9LSI7 +Q9SN78 +Q22053 +Q07699 +Q91VB2 +Q9XHV0 +Q8VZQ2 +Q9SAR1 +Q6Z6W2 +Q8JG54 +Q9SJX8 +Q9LTC4 +Q6ZJM9 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"d7d097d5bf9a993ab8f68488b4681d6ca70db9e5", + "dtype": "float16", + "hidden_size": 1024, + "n_layers": 24, + "n_parameters": 1208164352, + "inputs_passed": "amino-acid sequence only", + "task": "membrane_soluble", + "date": "2026-09-22 19:29", + "seconds": 34.7, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/membrane_soluble.csv", + "rows": "held-out cohort: protcompass/confirmation_downstream/ids_membrane_soluble.txt", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "test": 1692 + }, + "health": { + "n_rows": 1692, + "dim": 1024, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 1692, + "numerical_rank": 1024, + "max_abs": 1.1670100688934326 + }, + "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" + } +} diff 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a/confirmation_downstream/embeddings/membrane_soluble/protbert_bfd/meta.json b/confirmation_downstream/embeddings/membrane_soluble/protbert_bfd/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..33e9c19fc73edb915654023bb49be3039a78afc5 --- /dev/null +++ b/confirmation_downstream/embeddings/membrane_soluble/protbert_bfd/meta.json @@ -0,0 +1,41 @@ +{ + "encoder": "protbert_bfd", + "family": "hf_plm", + "target": "Rostlab/prot_bert_bfd", + "weights": "pretrained", + "rule": "final residue states, special tokens removed, masked mean over valid residues", + "env": "base", + "checkpoint": "Rostlab/prot_bert_bfd", + "checkpoint_revision": "6c5c8a55a52ff08a664dfd584aa1773f125a0487", + "dtype": "float32", + "hidden_size": 1024, + "n_layers": 30, + "n_parameters": 418881536, + "inputs_passed": "amino-acid sequence only", + "task": "membrane_soluble", + "date": "2026-09-22 19:29", + "seconds": 18.3, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/membrane_soluble.csv", + "rows": "held-out cohort: protcompass/confirmation_downstream/ids_membrane_soluble.txt", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "test": 1692 + }, + "health": { + "n_rows": 1692, + "dim": 1024, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 1692, + "numerical_rank": 1023, + "max_abs": 1.9610179662704468 + }, + "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" + } +} diff --git a/confirmation_downstream/embeddings/membrane_soluble/proteinmpnn/ids_test.txt b/confirmation_downstream/embeddings/membrane_soluble/proteinmpnn/ids_test.txt new file mode 100644 index 0000000000000000000000000000000000000000..6d54054c3db4968dfe5164f13e01a1604873b4b2 --- /dev/null +++ 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b/confirmation_downstream/embeddings/membrane_soluble/proteinmpnn/meta.json @@ -0,0 +1,39 @@ +{ + "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": "membrane_soluble", + "date": "2026-09-22 17:08", + "seconds": 10.4, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/membrane_soluble.csv", + "rows": "held-out cohort: protcompass/confirmation_downstream/ids_membrane_soluble.txt", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "test": 1692 + }, + "health": { + "n_rows": 1692, + "dim": 128, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 1692, + "numerical_rank": 127, + "max_abs": 2.247851848602295 + }, + "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 --git a/confirmation_downstream/embeddings/membrane_soluble/prottrans_t5_xl_u50/ids_test.txt b/confirmation_downstream/embeddings/membrane_soluble/prottrans_t5_xl_u50/ids_test.txt new file mode 100644 index 0000000000000000000000000000000000000000..6d54054c3db4968dfe5164f13e01a1604873b4b2 --- /dev/null +++ b/confirmation_downstream/embeddings/membrane_soluble/prottrans_t5_xl_u50/ids_test.txt @@ -0,0 +1,1692 @@ +Q9Y512 +Q9BX59 +A1IGX5 +Q96LB9 +P97952 +Q9LY87 +P53742 +Q9FI46 +Q12247 +Q8BHK1 +Q04868 +Q9BRQ6 +Q22663 +Q00954 +P68107 +Q8NIB6 +Q9USH6 +O43041 +Q93V61 +P48375 +P62942 +Q9BXJ7 +Q8BJQ4 +O43290 +Q24JK1 +Q9LSI7 +Q9SN78 +Q22053 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residues", + "env": "base", + "checkpoint": "Rostlab/prot_t5_xl_half_uniref50-enc", + "checkpoint_revision": "94a6abc029ae13029317b140b7424e012bf8dfbf", + "dtype": "float16", + "hidden_size": 1024, + "n_layers": 24, + "n_parameters": 1208141824, + "inputs_passed": "amino-acid sequence only", + "task": "membrane_soluble", + "date": "2026-09-22 16:59", + "seconds": 93.6, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/membrane_soluble.csv", + "rows": "held-out cohort: protcompass/confirmation_downstream/ids_membrane_soluble.txt", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "test": 1692 + }, + "health": { + "n_rows": 1692, + "dim": 1024, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 1692, + "numerical_rank": 1024, + "max_abs": 0.5117433071136475 + }, + "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" + } +} diff --git a/confirmation_downstream/embeddings/membrane_soluble/saprot/ids_test.txt b/confirmation_downstream/embeddings/membrane_soluble/saprot/ids_test.txt new file mode 100644 index 0000000000000000000000000000000000000000..6d54054c3db4968dfe5164f13e01a1604873b4b2 --- /dev/null +++ b/confirmation_downstream/embeddings/membrane_soluble/saprot/ids_test.txt @@ -0,0 +1,1692 @@ +Q9Y512 +Q9BX59 +A1IGX5 +Q96LB9 +P97952 +Q9LY87 +P53742 +Q9FI46 +Q12247 +Q8BHK1 +Q04868 +Q9BRQ6 +Q22663 +Q00954 +P68107 +Q8NIB6 +Q9USH6 +O43041 +Q93V61 +P48375 +P62942 +Q9BXJ7 +Q8BJQ4 +O43290 +Q24JK1 +Q9LSI7 +Q9SN78 +Q22053 +Q07699 +Q91VB2 +Q9XHV0 +Q8VZQ2 +Q9SAR1 +Q6Z6W2 +Q8JG54 +Q9SJX8 +Q9LTC4 +Q6ZJM9 +Q9C0U3 +Q6L9W6 +Q1PE39 +P01012 +B4FIJ0 +Q969J3 +D4B1S5 +P0C2X8 +P39007 +P34326 +Q9XIM0 +Q12106 +O77475 +Q96CW1 +Q10414 +J3SBP3 +Q14032 +Q9FI73 +Q12438 +Q9GM70 +Q4KLN5 +Q8VYS2 +P38875 +P53123 +A0A125S9E4 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"2026-09-22 19:15", + "seconds": 106.0, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/membrane_soluble.csv", + "rows": "held-out cohort: protcompass/confirmation_downstream/ids_membrane_soluble.txt", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "test": 1692 + }, + "health": { + "n_rows": 1692, + "dim": 1280, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 1692, + "numerical_rank": 1279, + "max_abs": 1.5615063905715942 + }, + "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" + } +} diff --git a/confirmation_downstream/embeddings/membrane_soluble/tfn_pretrained/ids_test.txt b/confirmation_downstream/embeddings/membrane_soluble/tfn_pretrained/ids_test.txt new file mode 100644 index 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0000000000000000000000000000000000000000..ecda24e365a0cbe32a45cd6ddbd6fc3f61f5cfb7 --- /dev/null +++ b/confirmation_downstream/embeddings/membrane_soluble/tfn_pretrained/meta.json @@ -0,0 +1,39 @@ +{ + "encoder": "tfn_pretrained", + "family": "registry", + "target": "tfn_pretrained", + "weights": "pretrained", + "rule": "final invariant node states of the wrapper, masked mean over valid residues", + "env": "base", + "checkpoint": "checkpoints/tfn_pretrained/best.pt", + "checkpoint_sha256": "17af58de61a4674c", + "checkpoint_loaded_by": "strict load of 'encoder_state': 39 of 39 tensors", + "weights_sha256": "a7afc00e258bf380", + "n_parameters": 250880, + "task": "membrane_soluble", + "date": "2026-09-22 19:32", + "seconds": 4.7, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/membrane_soluble.csv", + "rows": "held-out cohort: protcompass/confirmation_downstream/ids_membrane_soluble.txt", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "test": 1692 + }, + "health": { + "n_rows": 1692, + "dim": 128, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 1692, + "numerical_rank": 107, + "max_abs": 1.2006168365478516 + }, + "input_audit": { + "rel_change_jitter_1A": 0.03822254761126085, + "rel_change_coord_swap": 0.07263558411946638, + "rel_change_seq_shuffle": 0.2809558820749094, + "rel_change_rigid_motion": 9.408354918862136e-08, + "verdict": "pass" + } +} diff --git a/confirmation_downstream/embeddings/remote_homology/ankh_base/ids_train.txt b/confirmation_downstream/embeddings/remote_homology/ankh_base/ids_train.txt new file mode 100644 index 0000000000000000000000000000000000000000..44b8dc516f10a2ce1c158be71f3b113eb9927a79 --- /dev/null +++ b/confirmation_downstream/embeddings/remote_homology/ankh_base/ids_train.txt @@ -0,0 +1,2000 @@ +d1i7ha_ +d1doia_ +d1offa_ +d1n62a2 +d1esfa2 +d1e8ya3 +d1ty0a2 +d1c4pc_ +d1ffva2 +d1uxya2 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a/confirmation_downstream/embeddings/remote_homology/ankh_base/meta.json b/confirmation_downstream/embeddings/remote_homology/ankh_base/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..7415523c2794fb394302ae7cfd7641d8b1d8c261 --- /dev/null +++ b/confirmation_downstream/embeddings/remote_homology/ankh_base/meta.json @@ -0,0 +1,41 @@ +{ + "encoder": "ankh_base", + "family": "hf_plm", + "target": "ElnaggarLab/ankh-base", + "weights": "pretrained", + "rule": "final residue states, special tokens removed, masked mean over valid residues", + "env": "base", + "checkpoint": "ElnaggarLab/ankh-base", + "checkpoint_revision": "d99cb6b966530dfc2ae96bc69d9255c2a07308b0", + "dtype": "float32", + "hidden_size": 768, + "n_layers": 48, + "n_parameters": 453170688, + "inputs_passed": "amino-acid sequence only", + "task": "remote_homology", + "date": "2026-09-22 17:03", + "seconds": 36.3, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/remote_homology.csv", + "rows": "held-out cohort: protcompass/confirmation_downstream/ids_remote_homology.txt", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "train": 2000 + }, + "health": { + "n_rows": 2000, + "dim": 768, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 2000, + "numerical_rank": 768, + "max_abs": 0.920002281665802 + }, + "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" + } +} diff --git a/confirmation_downstream/embeddings/remote_homology/esm2_650m/ids_train.txt b/confirmation_downstream/embeddings/remote_homology/esm2_650m/ids_train.txt new file mode 100644 index 0000000000000000000000000000000000000000..44b8dc516f10a2ce1c158be71f3b113eb9927a79 --- /dev/null +++ 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+d1am5a_ +d1bxoa_ +d1mppa_ +d1j71a_ +d1p3ra_ +d1k5db_ +d2al6a2 +d1ddwa_ +d2cofa1 +d1ntva_ +d2coaa1 +d2adza1 +d1faoa_ diff --git a/confirmation_downstream/embeddings/remote_homology/esm2_650m/meta.json b/confirmation_downstream/embeddings/remote_homology/esm2_650m/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..759ae65bef90f60074df0d55236e43d872297d26 --- /dev/null +++ b/confirmation_downstream/embeddings/remote_homology/esm2_650m/meta.json @@ -0,0 +1,41 @@ +{ + "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": "remote_homology", + "date": "2026-09-22 17:19", + "seconds": 51.3, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/remote_homology.csv", + "rows": "held-out cohort: protcompass/confirmation_downstream/ids_remote_homology.txt", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "train": 2000 + }, + "health": { + "n_rows": 2000, + "dim": 1280, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 2000, + "numerical_rank": 1279, + "max_abs": 8.974336624145508 + }, + "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" + } +} diff --git a/confirmation_downstream/embeddings/remote_homology/esm3/ids_train.txt b/confirmation_downstream/embeddings/remote_homology/esm3/ids_train.txt new file mode 100644 index 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CA, C, O, CB) plus coordinates for geometric attention; function, SASA and secondary-structure tracks at their defaults", + "patch": "patched/esm3_inproc.py", + "task": "remote_homology", + "date": "2026-09-22 17:21", + "seconds": 107.0, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/remote_homology.csv", + "rows": "held-out cohort: protcompass/confirmation_downstream/ids_remote_homology.txt", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "train": 2000 + }, + "health": { + "n_rows": 2000, + "dim": 1536, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 2000, + "numerical_rank": 1536, + "max_abs": 9211.2099609375 + }, + "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/confirmation_downstream/embeddings/remote_homology/esm_if1/ids_train.txt b/confirmation_downstream/embeddings/remote_homology/esm_if1/ids_train.txt new file mode 100644 index 0000000000000000000000000000000000000000..44b8dc516f10a2ce1c158be71f3b113eb9927a79 --- /dev/null +++ b/confirmation_downstream/embeddings/remote_homology/esm_if1/ids_train.txt @@ -0,0 +1,2000 @@ +d1i7ha_ +d1doia_ +d1offa_ +d1n62a2 +d1esfa2 +d1e8ya3 +d1ty0a2 +d1c4pc_ +d1ffva2 +d1uxya2 +d2p13a1 +d2plia1 +d1ffvc2 +d1fgka_ +d1t4ha_ +d1ud7a_ +d1k8rb_ +d1h4ra3 +d1wx7a1 +d1x1ma1 +d1em7a_ +d2iida2 +d1c0pa2 +d2voua2 +d1kdga2 +d1pj5a3 +d1fota_ +d2ldxa2 +d9ldta2 +d1a5za2 +d1civa2 +d1oc4a2 +d1emsa2 +d1ryph_ +d1rype_ +d1q15a2 +d2ptla_ +d2qeda1 +d1jjta_ +d1jl0a_ +d1b65a_ +d1rypj_ +d1rypk_ +d2p97a1 +d1p4oa_ +d2bmoa2 +d1aisa1 +d1nh2a2 +d1crka2 +d1o0xa_ +d1t17a_ +d2il5a1 +d2k5ga1 +d3elia1 +d1cdwa1 +d1wqla2 +d1ifva_ +d2bk0a1 +d2b1xa2 +d1tisa_ +d1snna_ +d2fmla2 +d2b0va1 +d2f2lx1 +d1dixa_ +d1kija2 +d1sk4a_ 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+ "n_parameters": 141662150, + "task": "remote_homology", + "date": "2026-09-22 17:05", + "seconds": 148.4, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/remote_homology.csv", + "rows": "held-out cohort: protcompass/confirmation_downstream/ids_remote_homology.txt", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "train": 2000 + }, + "health": { + "n_rows": 2000, + "dim": 512, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 2000, + "numerical_rank": 511, + "max_abs": 1.0816513299942017 + }, + "input_audit": { + "rel_change_jitter_1A": 1.5038822793102065, + "rel_change_coord_swap": 0.44554343102883365, + "rel_change_seq_shuffle": 3.9070047011772544e-07, + "rel_change_rigid_motion": 1.1075199244267232e-05, + "verdict": "pass" + } +} diff --git a/confirmation_downstream/embeddings/remote_homology/proteinmpnn/ids_train.txt 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"c9cb4a671d796041", + "checkpoint_loaded_by": "wrapper load_pretrained()", + "weights_sha256": "01d6f9d31117f274", + "n_parameters": 1660485, + "task": "remote_homology", + "date": "2026-09-22 17:06", + "seconds": 20.3, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/remote_homology.csv", + "rows": "held-out cohort: protcompass/confirmation_downstream/ids_remote_homology.txt", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "train": 2000 + }, + "health": { + "n_rows": 2000, + "dim": 128, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 2000, + "numerical_rank": 127, + "max_abs": 2.531156539916992 + }, + "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 --git 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residue states, special tokens removed, masked mean over valid residues", + "env": "base", + "checkpoint": "Rostlab/prot_t5_xl_half_uniref50-enc", + "checkpoint_revision": "94a6abc029ae13029317b140b7424e012bf8dfbf", + "dtype": "float16", + "hidden_size": 1024, + "n_layers": 24, + "n_parameters": 1208141824, + "inputs_passed": "amino-acid sequence only", + "task": "remote_homology", + "date": "2026-09-22 17:19", + "seconds": 27.9, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/remote_homology.csv", + "rows": "held-out cohort: protcompass/confirmation_downstream/ids_remote_homology.txt", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "train": 2000 + }, + "health": { + "n_rows": 2000, + "dim": 1024, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 2000, + "numerical_rank": 1024, + "max_abs": 0.3615911304950714 + }, + "input_audit": { + 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a/confirmation_downstream/embeddings/stability/ankh_base/meta.json b/confirmation_downstream/embeddings/stability/ankh_base/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..ffd78cc35b14716cd4d88bfc0aa01787fc0b8994 --- /dev/null +++ b/confirmation_downstream/embeddings/stability/ankh_base/meta.json @@ -0,0 +1,41 @@ +{ + "encoder": "ankh_base", + "family": "hf_plm", + "target": "ElnaggarLab/ankh-base", + "weights": "pretrained", + "rule": "final residue states, special tokens removed, masked mean over valid residues", + "env": "base", + "checkpoint": "ElnaggarLab/ankh-base", + "checkpoint_revision": "d99cb6b966530dfc2ae96bc69d9255c2a07308b0", + "dtype": "float32", + "hidden_size": 768, + "n_layers": 48, + "n_parameters": 453170688, + "inputs_passed": "amino-acid sequence only", + "task": "stability", + "date": "2026-09-22 17:06", + "seconds": 11.4, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/stability.csv", + "rows": "held-out cohort: protcompass/confirmation_downstream/ids_stability.txt", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "test": 2000 + }, + "health": { + "n_rows": 2000, + "dim": 768, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 2000, + "numerical_rank": 767, + "max_abs": 0.7521985769271851 + }, + "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" + } +} diff --git a/confirmation_downstream/embeddings/stability/esm1b/ids_test.txt b/confirmation_downstream/embeddings/stability/esm1b/ids_test.txt new file mode 100644 index 0000000000000000000000000000000000000000..50b584dfbb988d4d6038205b91aed76425bceb5d --- /dev/null +++ b/confirmation_downstream/embeddings/stability/esm1b/ids_test.txt @@ -0,0 +1,2000 @@ +EEHEE_rd3_0037.pdb_A19L__test_000008 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+ "dtype": "float32", + "hidden_size": 1280, + "n_layers": 33, + "n_parameters": 650716821, + "inputs_passed": "amino-acid sequence only", + "task": "stability", + "date": "2026-09-22 19:45", + "seconds": 8.6, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/stability.csv", + "rows": "held-out cohort: protcompass/confirmation_downstream/ids_stability.txt", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "test": 2000 + }, + "health": { + "n_rows": 2000, + "dim": 1280, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 2000, + "numerical_rank": 1279, + "max_abs": 17.898534774780273 + }, + "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" + } +} diff --git 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b/confirmation_downstream/embeddings/stability/esm2_3b/meta.json @@ -0,0 +1,41 @@ +{ + "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": "stability", + "date": "2026-09-22 19:45", + "seconds": 9.8, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/stability.csv", + "rows": "held-out cohort: protcompass/confirmation_downstream/ids_stability.txt", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "test": 2000 + }, + 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"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": "stability", + "date": "2026-09-22 17:08", + "seconds": 92.3, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/stability.csv", + "rows": "held-out cohort: protcompass/confirmation_downstream/ids_stability.txt", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "test": 2000 + }, + "health": { + "n_rows": 2000, + "dim": 1536, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 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sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "test": 2000 + }, + "health": { + "n_rows": 2000, + "dim": 512, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 2000, + "numerical_rank": 511, + "max_abs": 0.9354055523872375 + }, + "input_audit": { + "rel_change_jitter_1A": 1.5038822793102065, + "rel_change_coord_swap": 0.4455434152778429, + "rel_change_seq_shuffle": 3.6548032638888556e-07, + "rel_change_rigid_motion": 1.1063516530467213e-05, + "verdict": "pass" + } +} diff --git a/confirmation_downstream/embeddings/stability/foldseek_3di/ids_test.txt b/confirmation_downstream/embeddings/stability/foldseek_3di/ids_test.txt new file mode 100644 index 0000000000000000000000000000000000000000..50b584dfbb988d4d6038205b91aed76425bceb5d --- /dev/null +++ b/confirmation_downstream/embeddings/stability/foldseek_3di/ids_test.txt @@ -0,0 +1,2000 @@ +EEHEE_rd3_0037.pdb_A19L__test_000008 +EEHEE_rd3_0037.pdb_A19R__test_000013 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"seconds": 5.5, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/stability.csv", + "rows": "held-out cohort: protcompass/confirmation_downstream/ids_stability.txt", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "test": 2000 + }, + "health": { + "n_rows": 2000, + "dim": 128, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 2000, + "numerical_rank": 128, + "max_abs": 0.9736275672912598 + }, + "input_audit": { + "rel_change_jitter_1A": 0.3578876078720534, + "rel_change_coord_swap": 0.35089036704039184, + "rel_change_seq_shuffle": 0.22938661227984752, + "rel_change_rigid_motion": 4.409816448036471e-06, + "verdict": "pass" + } +} diff --git a/confirmation_downstream/embeddings/stability/pottsmpnn_pretrained/ids_test.txt b/confirmation_downstream/embeddings/stability/pottsmpnn_pretrained/ids_test.txt new file mode 100644 index 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b/confirmation_downstream/embeddings/stability/prostt5/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..19fcda202f63794ea36f6206ff612ea256681a2e --- /dev/null +++ b/confirmation_downstream/embeddings/stability/prostt5/meta.json @@ -0,0 +1,41 @@ +{ + "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": "stability", + "date": "2026-09-22 19:46", + "seconds": 7.1, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/stability.csv", + "rows": "held-out cohort: protcompass/confirmation_downstream/ids_stability.txt", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "test": 2000 + }, + "health": { + "n_rows": 2000, + "dim": 1024, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 2000, + "numerical_rank": 1024, + "max_abs": 0.8907023668289185 + }, + "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" + } +} diff --git a/confirmation_downstream/embeddings/stability/protbert_bfd/ids_test.txt b/confirmation_downstream/embeddings/stability/protbert_bfd/ids_test.txt new file mode 100644 index 0000000000000000000000000000000000000000..50b584dfbb988d4d6038205b91aed76425bceb5d --- /dev/null +++ b/confirmation_downstream/embeddings/stability/protbert_bfd/ids_test.txt @@ -0,0 +1,2000 @@ 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"verdict": "pass" + } +} diff --git a/confirmation_downstream/embeddings/stability/proteinmpnn/ids_test.txt b/confirmation_downstream/embeddings/stability/proteinmpnn/ids_test.txt new file mode 100644 index 0000000000000000000000000000000000000000..50b584dfbb988d4d6038205b91aed76425bceb5d --- /dev/null +++ b/confirmation_downstream/embeddings/stability/proteinmpnn/ids_test.txt @@ -0,0 +1,2000 @@ +EEHEE_rd3_0037.pdb_A19L__test_000008 +EEHEE_rd3_0037.pdb_A19R__test_000013 +EEHEE_rd3_0037.pdb_A20E__test_000020 +EEHEE_rd3_0037.pdb_A20F__test_000021 +EEHEE_rd3_0037.pdb_A20K__test_000025 +EEHEE_rd3_0037.pdb_A20Q__test_000030 +EEHEE_rd3_0037.pdb_A20S__test_000032 +EEHEE_rd3_0037.pdb_A22K__test_000043 +EEHEE_rd3_0037.pdb_A22M__test_000045 +EEHEE_rd3_0037.pdb_A22P__test_000047 +EEHEE_rd3_0037.pdb_A22T__test_000051 +EEHEE_rd3_0037.pdb_A22V__test_000052 +EEHEE_rd3_0037.pdb_A23F__test_000057 +EEHEE_rd3_0037.pdb_A23L__test_000062 +EEHEE_rd3_0037.pdb_A23Q__test_000066 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index 0000000000000000000000000000000000000000..0ac4c3775ab404ccf213e0adb9a3b46dca733ac8 --- /dev/null +++ b/confirmation_downstream/embeddings/stability/proteinmpnn/meta.json @@ -0,0 +1,39 @@ +{ + "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": "stability", + "date": "2026-09-22 17:11", + "seconds": 21.9, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/stability.csv", + "rows": "held-out cohort: protcompass/confirmation_downstream/ids_stability.txt", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + 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b/confirmation_downstream/embeddings/stability/saprot/meta.json @@ -0,0 +1,39 @@ +{ + "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": "stability", + "date": "2026-09-22 19:46", + "seconds": 25.3, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/stability.csv", + "rows": "held-out cohort: protcompass/confirmation_downstream/ids_stability.txt", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "test": 2000 + 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'encoder_state': 39 of 39 tensors", + "weights_sha256": "a7afc00e258bf380", + "n_parameters": 250880, + "task": "stability", + "date": "2026-09-22 19:47", + "seconds": 5.0, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/stability.csv", + "rows": "held-out cohort: protcompass/confirmation_downstream/ids_stability.txt", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "test": 2000 + }, + "health": { + "n_rows": 2000, + "dim": 128, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 2000, + "numerical_rank": 104, + "max_abs": 1.072878360748291 + }, + "input_audit": { + "rel_change_jitter_1A": 0.03822253839690554, + "rel_change_coord_swap": 0.07263563193401132, + "rel_change_seq_shuffle": 0.2809558727288082, + "rel_change_rigid_motion": 9.753970680752956e-08, + "verdict": "pass" + } +} diff --git a/confirmation_downstream/embeddings/subcellular_localization/ankh_base/ids_valid.txt b/confirmation_downstream/embeddings/subcellular_localization/ankh_base/ids_valid.txt new file mode 100644 index 0000000000000000000000000000000000000000..5e36569754933aecdda34309ccd3804714664e64 --- /dev/null +++ b/confirmation_downstream/embeddings/subcellular_localization/ankh_base/ids_valid.txt @@ -0,0 +1,2000 @@ +O43310 +Q9GM70 +Q8W469 +Q9SM57 +Q86WT6 +Q6T6T4 +Q03445 +B3LF48 +Q9Y6H6 +Q9JJV7 +Q9CQM1 +Q9P7C8 +O43823 +O08560 +Q4KLN5 +W8E7D1 +Q9LTV6 +O95881 +Q9Y7K6 +P48163 +P53330 +Q6NL34 +Q6ULP2 +P52500 +Q9SX65 +O95379 +Q9SVC6 +Q9Y5X4 +Q6Z7B0 +Q9P7T7 +P32828 +Q500U8 +P0C5Y7 +Q14032 +Q92564 +Q5XVF0 +Q96GV9 +O60104 +O15144 +P01405 +O75121 +P01423 +Q91X86 +P01422 +Q9Y2Y6 +Q9SIP1 +Q12084 +O13944 +P0CAR1 +O59767 +P12962 +Q9NZC4 +O42928 +P34326 +P21730 +O74848 +Q9UJY5 +O74359 +Q9LFE0 +O82170 +P29461 +O74750 +P14923 +Q98967 +O04046 +Q8VEI3 +A0A125S9E4 +Q9NS91 +Q9H2S9 +Q15048 +Q0WP36 +Q9P7H9 +Q5AAH2 +Q54PR9 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"pretrained", + "rule": "final residue states, special tokens removed, masked mean over valid residues", + "env": "base", + "checkpoint": "ElnaggarLab/ankh-base", + "checkpoint_revision": "d99cb6b966530dfc2ae96bc69d9255c2a07308b0", + "dtype": "float32", + "hidden_size": 768, + "n_layers": 48, + "n_parameters": 453170688, + "inputs_passed": "amino-acid sequence only", + "task": "subcellular_localization", + "date": "2026-09-22 17:11", + "seconds": 52.3, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/subcellular_localization.csv", + "rows": "held-out cohort: protcompass/confirmation_downstream/ids_subcellular_localization.txt", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "valid": 2000 + }, + "health": { + "n_rows": 2000, + "dim": 768, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 2000, + "numerical_rank": 768, + "max_abs": 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0000000000000000000000000000000000000000..e0d3b3fb8b3f19dde3bc2c4d1d447176b3087d10 --- /dev/null +++ b/confirmation_downstream/embeddings/subcellular_localization/esm1b/meta.json @@ -0,0 +1,41 @@ +{ + "encoder": "esm1b", + "family": "hf_plm", + "target": "facebook/esm1b_t33_650M_UR50S", + "weights": "pretrained", + "rule": "final residue states, special tokens removed, masked mean over valid residues", + "env": "base", + "checkpoint": "facebook/esm1b_t33_650M_UR50S", + "checkpoint_revision": "7b37824baec4d3658e1df7479222a7c79b465b76", + "dtype": "float32", + "hidden_size": 1280, + "n_layers": 33, + "n_parameters": 650716821, + "inputs_passed": "amino-acid sequence only", + "task": "subcellular_localization", + "date": "2026-09-22 19:33", + "seconds": 41.1, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/subcellular_localization.csv", + "rows": "held-out cohort: protcompass/confirmation_downstream/ids_subcellular_localization.txt", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "valid": 2000 + }, + "health": { + "n_rows": 2000, + "dim": 1280, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 2000, + "numerical_rank": 1279, + "max_abs": 17.826772689819336 + }, + "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" + } +} diff --git a/confirmation_downstream/embeddings/subcellular_localization/esm2_3b/ids_valid.txt b/confirmation_downstream/embeddings/subcellular_localization/esm2_3b/ids_valid.txt new file mode 100644 index 0000000000000000000000000000000000000000..5e36569754933aecdda34309ccd3804714664e64 --- /dev/null +++ b/confirmation_downstream/embeddings/subcellular_localization/esm2_3b/ids_valid.txt @@ -0,0 +1,2000 @@ +O43310 +Q9GM70 +Q8W469 +Q9SM57 +Q86WT6 +Q6T6T4 +Q03445 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+O13829 +Q71BG9 +Q6VN19 +Q9FK12 +P53846 +P11181 diff --git a/confirmation_downstream/embeddings/subcellular_localization/esm2_3b/meta.json b/confirmation_downstream/embeddings/subcellular_localization/esm2_3b/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..8d8f4421e6fbf10842919c03d1d0e68941197b6d --- /dev/null +++ b/confirmation_downstream/embeddings/subcellular_localization/esm2_3b/meta.json @@ -0,0 +1,41 @@ +{ + "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": "subcellular_localization", + "date": "2026-09-22 19:34", + "seconds": 59.3, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/subcellular_localization.csv", + "rows": "held-out cohort: protcompass/confirmation_downstream/ids_subcellular_localization.txt", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "valid": 2000 + }, + "health": { + "n_rows": 2000, + "dim": 2560, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 2000, + "numerical_rank": 1999, + "max_abs": 14.548250198364258 + }, + "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" + } +} diff --git a/confirmation_downstream/embeddings/subcellular_localization/esm2_650m/ids_valid.txt b/confirmation_downstream/embeddings/subcellular_localization/esm2_650m/ids_valid.txt new file mode 100644 index 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"checkpoint_revision": "08e4846e537177426273712802403f7ba8261b6c", + "dtype": "float32", + "hidden_size": 1280, + "n_layers": 33, + "n_parameters": 650714261, + "inputs_passed": "amino-acid sequence only", + "task": "subcellular_localization", + "date": "2026-09-22 17:09", + "seconds": 76.6, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/subcellular_localization.csv", + "rows": "held-out cohort: protcompass/confirmation_downstream/ids_subcellular_localization.txt", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "valid": 2000 + }, + "health": { + "n_rows": 2000, + "dim": 1280, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 2000, + "numerical_rank": 1279, + "max_abs": 8.511129379272461 + }, + "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" + } +} diff --git a/confirmation_downstream/embeddings/subcellular_localization/esm3/ids_valid.txt b/confirmation_downstream/embeddings/subcellular_localization/esm3/ids_valid.txt new file mode 100644 index 0000000000000000000000000000000000000000..5e36569754933aecdda34309ccd3804714664e64 --- /dev/null +++ b/confirmation_downstream/embeddings/subcellular_localization/esm3/ids_valid.txt @@ -0,0 +1,2000 @@ +O43310 +Q9GM70 +Q8W469 +Q9SM57 +Q86WT6 +Q6T6T4 +Q03445 +B3LF48 +Q9Y6H6 +Q9JJV7 +Q9CQM1 +Q9P7C8 +O43823 +O08560 +Q4KLN5 +W8E7D1 +Q9LTV6 +O95881 +Q9Y7K6 +P48163 +P53330 +Q6NL34 +Q6ULP2 +P52500 +Q9SX65 +O95379 +Q9SVC6 +Q9Y5X4 +Q6Z7B0 +Q9P7T7 +P32828 +Q500U8 +P0C5Y7 +Q14032 +Q92564 +Q5XVF0 +Q96GV9 +O60104 +O15144 +P01405 +O75121 +P01423 +Q91X86 +P01422 +Q9Y2Y6 +Q9SIP1 +Q12084 +O13944 +P0CAR1 +O59767 +P12962 +Q9NZC4 +O42928 +P34326 +P21730 +O74848 +Q9UJY5 +O74359 +Q9LFE0 +O82170 +P29461 +O74750 +P14923 +Q98967 +O04046 +Q8VEI3 +A0A125S9E4 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"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": "subcellular_localization", + "date": "2026-09-22 17:14", + "seconds": 153.9, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/subcellular_localization.csv", + "rows": "held-out cohort: protcompass/confirmation_downstream/ids_subcellular_localization.txt", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "valid": 2000 + }, + "health": { + "n_rows": 2000, + "dim": 1536, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 2000, + "numerical_rank": 1536, + "max_abs": 8735.759765625 + }, + "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/confirmation_downstream/embeddings/subcellular_localization/esm_if1/ids_valid.txt b/confirmation_downstream/embeddings/subcellular_localization/esm_if1/ids_valid.txt new file mode 100644 index 0000000000000000000000000000000000000000..5e36569754933aecdda34309ccd3804714664e64 --- /dev/null +++ b/confirmation_downstream/embeddings/subcellular_localization/esm_if1/ids_valid.txt @@ -0,0 +1,2000 @@ +O43310 +Q9GM70 +Q8W469 +Q9SM57 +Q86WT6 +Q6T6T4 +Q03445 +B3LF48 +Q9Y6H6 +Q9JJV7 +Q9CQM1 +Q9P7C8 +O43823 +O08560 +Q4KLN5 +W8E7D1 +Q9LTV6 +O95881 +Q9Y7K6 +P48163 +P53330 +Q6NL34 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a/confirmation_downstream/embeddings/subcellular_localization/esm_if1/meta.json b/confirmation_downstream/embeddings/subcellular_localization/esm_if1/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..121f162401a1e7d6cbe40d82e675b89a79e0d763 --- /dev/null +++ b/confirmation_downstream/embeddings/subcellular_localization/esm_if1/meta.json @@ -0,0 +1,36 @@ +{ + "encoder": "esm_if1", + "family": "registry", + "target": "esm_if", + "weights": "pretrained", + "rule": "GVP-Transformer encoder output before decoding", + "env": "base", + "weights_sha256": "0edb76de890a0108", + "n_parameters": 141662150, + "task": "subcellular_localization", + "date": "2026-09-22 17:15", + "seconds": 72.6, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/subcellular_localization.csv", + "rows": "held-out cohort: protcompass/confirmation_downstream/ids_subcellular_localization.txt", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "valid": 2000 + }, + "health": { + "n_rows": 2000, + "dim": 512, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 2000, + "numerical_rank": 511, + "max_abs": 1.3104194402694702 + }, + "input_audit": { + "rel_change_jitter_1A": 1.5038822793102065, + "rel_change_coord_swap": 0.44554339730969716, + "rel_change_seq_shuffle": 3.751704158890046e-07, + "rel_change_rigid_motion": 1.0983365618946212e-05, + "verdict": "pass" + } +} diff --git a/confirmation_downstream/embeddings/subcellular_localization/foldseek_3di/ids_valid.txt b/confirmation_downstream/embeddings/subcellular_localization/foldseek_3di/ids_valid.txt new file mode 100644 index 0000000000000000000000000000000000000000..5e36569754933aecdda34309ccd3804714664e64 --- /dev/null +++ b/confirmation_downstream/embeddings/subcellular_localization/foldseek_3di/ids_valid.txt @@ -0,0 +1,2000 @@ +O43310 +Q9GM70 +Q8W469 +Q9SM57 +Q86WT6 +Q6T6T4 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+O13829 +Q71BG9 +Q6VN19 +Q9FK12 +P53846 +P11181 diff --git a/confirmation_downstream/embeddings/subcellular_localization/foldseek_3di/meta.json b/confirmation_downstream/embeddings/subcellular_localization/foldseek_3di/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..ffe1b0c103a1737e59224ba64c0198d8f97971e4 --- /dev/null +++ b/confirmation_downstream/embeddings/subcellular_localization/foldseek_3di/meta.json @@ -0,0 +1,38 @@ +{ + "encoder": "foldseek_3di", + "family": "patched", + "target": "foldseek_3di", + "weights": "pretrained", + "rule": "one-hot 3Di state per residue; protein level is the state frequency", + "env": "base", + "tool": "mini3di 0.2.1", + "inputs_passed": "N, CA, C, CB coordinates", + "n_parameters": 0, + "patch": "patched/foldseek_3di.py", + "task": "subcellular_localization", + "date": "2026-09-22 19:40", + "seconds": 6.8, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/subcellular_localization.csv", + "rows": "held-out cohort: protcompass/confirmation_downstream/ids_subcellular_localization.txt", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "valid": 2000 + }, + "health": { + "n_rows": 2000, + "dim": 20, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 1999, + "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" + } +} diff --git a/confirmation_downstream/embeddings/subcellular_localization/gearnet_pretrained/ids_valid.txt b/confirmation_downstream/embeddings/subcellular_localization/gearnet_pretrained/ids_valid.txt new file mode 100644 index 0000000000000000000000000000000000000000..5e36569754933aecdda34309ccd3804714664e64 --- /dev/null +++ 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a/confirmation_downstream/embeddings/subcellular_localization/ipa_pretrained/ids_valid.txt b/confirmation_downstream/embeddings/subcellular_localization/ipa_pretrained/ids_valid.txt new file mode 100644 index 0000000000000000000000000000000000000000..5e36569754933aecdda34309ccd3804714664e64 --- /dev/null +++ b/confirmation_downstream/embeddings/subcellular_localization/ipa_pretrained/ids_valid.txt @@ -0,0 +1,2000 @@ +O43310 +Q9GM70 +Q8W469 +Q9SM57 +Q86WT6 +Q6T6T4 +Q03445 +B3LF48 +Q9Y6H6 +Q9JJV7 +Q9CQM1 +Q9P7C8 +O43823 +O08560 +Q4KLN5 +W8E7D1 +Q9LTV6 +O95881 +Q9Y7K6 +P48163 +P53330 +Q6NL34 +Q6ULP2 +P52500 +Q9SX65 +O95379 +Q9SVC6 +Q9Y5X4 +Q6Z7B0 +Q9P7T7 +P32828 +Q500U8 +P0C5Y7 +Q14032 +Q92564 +Q5XVF0 +Q96GV9 +O60104 +O15144 +P01405 +O75121 +P01423 +Q91X86 +P01422 +Q9Y2Y6 +Q9SIP1 +Q12084 +O13944 +P0CAR1 +O59767 +P12962 +Q9NZC4 +O42928 +P34326 +P21730 +O74848 +Q9UJY5 +O74359 +Q9LFE0 +O82170 +P29461 +O74750 +P14923 +Q98967 +O04046 +Q8VEI3 +A0A125S9E4 +Q9NS91 +Q9H2S9 +Q15048 +Q0WP36 +Q9P7H9 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"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": "subcellular_localization", + "date": "2026-09-22 19:40", + "seconds": 5.7, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/subcellular_localization.csv", + "rows": "held-out cohort: protcompass/confirmation_downstream/ids_subcellular_localization.txt", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "valid": 2000 + }, + "health": { + "n_rows": 2000, + "dim": 128, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 2000, + 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b/confirmation_downstream/embeddings/subcellular_localization/pottsmpnn_pretrained/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..88dcd7b88d497a4878a066fb9baffed5e2e3eb3a --- /dev/null +++ b/confirmation_downstream/embeddings/subcellular_localization/pottsmpnn_pretrained/meta.json @@ -0,0 +1,36 @@ +{ + "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": "subcellular_localization", + "date": "2026-09-22 19:40", + "seconds": 9.7, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/subcellular_localization.csv", + "rows": "held-out cohort: protcompass/confirmation_downstream/ids_subcellular_localization.txt", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "valid": 2000 + }, + "health": { + "n_rows": 2000, + "dim": 128, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 2000, + "numerical_rank": 127, + "max_abs": 3.303626537322998 + }, + "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" + } +} diff --git a/confirmation_downstream/embeddings/subcellular_localization/prostt5/ids_valid.txt b/confirmation_downstream/embeddings/subcellular_localization/prostt5/ids_valid.txt new file mode 100644 index 0000000000000000000000000000000000000000..5e36569754933aecdda34309ccd3804714664e64 --- /dev/null +++ b/confirmation_downstream/embeddings/subcellular_localization/prostt5/ids_valid.txt @@ -0,0 +1,2000 @@ +O43310 +Q9GM70 +Q8W469 +Q9SM57 +Q86WT6 +Q6T6T4 +Q03445 +B3LF48 +Q9Y6H6 +Q9JJV7 +Q9CQM1 +Q9P7C8 +O43823 +O08560 +Q4KLN5 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a/confirmation_downstream/embeddings/subcellular_localization/prostt5/meta.json b/confirmation_downstream/embeddings/subcellular_localization/prostt5/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..27051a4270176e4f12d389403b2f6d12e3f85dd0 --- /dev/null +++ b/confirmation_downstream/embeddings/subcellular_localization/prostt5/meta.json @@ -0,0 +1,41 @@ +{ + "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": "subcellular_localization", + "date": "2026-09-22 19:36", + "seconds": 39.0, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/subcellular_localization.csv", + "rows": "held-out cohort: protcompass/confirmation_downstream/ids_subcellular_localization.txt", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "valid": 2000 + }, + "health": { + "n_rows": 2000, + "dim": 1024, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 2000, + "numerical_rank": 1024, + "max_abs": 1.1374393701553345 + }, + "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" + } +} diff --git a/confirmation_downstream/embeddings/subcellular_localization/protbert_bfd/ids_valid.txt b/confirmation_downstream/embeddings/subcellular_localization/protbert_bfd/ids_valid.txt new file mode 100644 index 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"checkpoint_revision": "6c5c8a55a52ff08a664dfd584aa1773f125a0487", + "dtype": "float32", + "hidden_size": 1024, + "n_layers": 30, + "n_parameters": 418881536, + "inputs_passed": "amino-acid sequence only", + "task": "subcellular_localization", + "date": "2026-09-22 19:36", + "seconds": 20.4, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/subcellular_localization.csv", + "rows": "held-out cohort: protcompass/confirmation_downstream/ids_subcellular_localization.txt", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "valid": 2000 + }, + "health": { + "n_rows": 2000, + "dim": 1024, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 2000, + "numerical_rank": 1023, + "max_abs": 1.9610179662704468 + }, + "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" + } +} diff --git a/confirmation_downstream/embeddings/subcellular_localization/proteinmpnn/ids_valid.txt b/confirmation_downstream/embeddings/subcellular_localization/proteinmpnn/ids_valid.txt new file mode 100644 index 0000000000000000000000000000000000000000..5e36569754933aecdda34309ccd3804714664e64 --- /dev/null +++ b/confirmation_downstream/embeddings/subcellular_localization/proteinmpnn/ids_valid.txt @@ -0,0 +1,2000 @@ +O43310 +Q9GM70 +Q8W469 +Q9SM57 +Q86WT6 +Q6T6T4 +Q03445 +B3LF48 +Q9Y6H6 +Q9JJV7 +Q9CQM1 +Q9P7C8 +O43823 +O08560 +Q4KLN5 +W8E7D1 +Q9LTV6 +O95881 +Q9Y7K6 +P48163 +P53330 +Q6NL34 +Q6ULP2 +P52500 +Q9SX65 +O95379 +Q9SVC6 +Q9Y5X4 +Q6Z7B0 +Q9P7T7 +P32828 +Q500U8 +P0C5Y7 +Q14032 +Q92564 +Q5XVF0 +Q96GV9 +O60104 +O15144 +P01405 +O75121 +P01423 +Q91X86 +P01422 +Q9Y2Y6 +Q9SIP1 +Q12084 +O13944 +P0CAR1 +O59767 +P12962 +Q9NZC4 +O42928 +P34326 +P21730 +O74848 +Q9UJY5 +O74359 +Q9LFE0 +O82170 +P29461 +O74750 +P14923 +Q98967 +O04046 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"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": "subcellular_localization", + "date": "2026-09-22 17:15", + "seconds": 8.8, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/subcellular_localization.csv", + "rows": "held-out cohort: protcompass/confirmation_downstream/ids_subcellular_localization.txt", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "valid": 2000 + }, + "health": { + "n_rows": 2000, + "dim": 128, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 2000, + "numerical_rank": 127, + "max_abs": 2.2507102489471436 + }, + "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 --git a/confirmation_downstream/embeddings/subcellular_localization/prottrans_t5_xl_u50/ids_valid.txt b/confirmation_downstream/embeddings/subcellular_localization/prottrans_t5_xl_u50/ids_valid.txt new file mode 100644 index 0000000000000000000000000000000000000000..5e36569754933aecdda34309ccd3804714664e64 --- /dev/null +++ b/confirmation_downstream/embeddings/subcellular_localization/prottrans_t5_xl_u50/ids_valid.txt @@ -0,0 +1,2000 @@ +O43310 +Q9GM70 +Q8W469 +Q9SM57 +Q86WT6 +Q6T6T4 +Q03445 +B3LF48 +Q9Y6H6 +Q9JJV7 +Q9CQM1 +Q9P7C8 +O43823 +O08560 +Q4KLN5 +W8E7D1 +Q9LTV6 +O95881 +Q9Y7K6 +P48163 +P53330 +Q6NL34 +Q6ULP2 +P52500 +Q9SX65 +O95379 +Q9SVC6 +Q9Y5X4 +Q6Z7B0 +Q9P7T7 +P32828 +Q500U8 +P0C5Y7 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b/confirmation_downstream/embeddings/subcellular_localization/prottrans_t5_xl_u50/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..9eb5c7eccdc2ab2f601819a12ab64be3da636f64 --- /dev/null +++ b/confirmation_downstream/embeddings/subcellular_localization/prottrans_t5_xl_u50/meta.json @@ -0,0 +1,41 @@ +{ + "encoder": "prottrans_t5_xl_u50", + "family": "hf_plm", + "target": "Rostlab/prot_t5_xl_half_uniref50-enc", + "weights": "pretrained", + "rule": "final residue states, special tokens removed, masked mean over valid residues", + "env": "base", + "checkpoint": "Rostlab/prot_t5_xl_half_uniref50-enc", + "checkpoint_revision": "94a6abc029ae13029317b140b7424e012bf8dfbf", + "dtype": "float16", + "hidden_size": 1024, + "n_layers": 24, + "n_parameters": 1208141824, + "inputs_passed": "amino-acid sequence only", + "task": "subcellular_localization", + "date": "2026-09-22 17:10", + "seconds": 58.7, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/subcellular_localization.csv", + "rows": "held-out cohort: protcompass/confirmation_downstream/ids_subcellular_localization.txt", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "valid": 2000 + }, + "health": { + "n_rows": 2000, + "dim": 1024, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 2000, + "numerical_rank": 1024, + "max_abs": 0.6131836175918579 + }, + "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" + } +} diff --git a/confirmation_downstream/embeddings/subcellular_localization/saprot/ids_valid.txt b/confirmation_downstream/embeddings/subcellular_localization/saprot/ids_valid.txt new file mode 100644 index 0000000000000000000000000000000000000000..5e36569754933aecdda34309ccd3804714664e64 --- /dev/null +++ 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real tokens from mini3di on the structure; no pLDDT masking", + "patch": "patched/saprot_hf.py", + "task": "subcellular_localization", + "date": "2026-09-22 19:35", + "seconds": 68.2, + "pooling": "masked mean over all residues of the chain", + "manifest": "manifest/subcellular_localization.csv", + "rows": "held-out cohort: protcompass/confirmation_downstream/ids_subcellular_localization.txt", + "structure_coverage": "every row has a structure file whose sequence equals the task sequence (see manifest/coverage.csv)", + "n_per_split": { + "valid": 2000 + }, + "health": { + "n_rows": 2000, + "dim": 1280, + "nan_values": 0, + "all_zero_rows": 0, + "distinct_rows": 2000, + "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" + } +} diff --git a/confirmation_downstream/embeddings/subcellular_localization/tfn_pretrained/ids_valid.txt b/confirmation_downstream/embeddings/subcellular_localization/tfn_pretrained/ids_valid.txt new file mode 100644 index 0000000000000000000000000000000000000000..5e36569754933aecdda34309ccd3804714664e64 --- /dev/null +++ b/confirmation_downstream/embeddings/subcellular_localization/tfn_pretrained/ids_valid.txt @@ -0,0 +1,2000 @@ +O43310 +Q9GM70 +Q8W469 +Q9SM57 +Q86WT6 +Q6T6T4 +Q03445 +B3LF48 +Q9Y6H6 +Q9JJV7 +Q9CQM1 +Q9P7C8 +O43823 +O08560 +Q4KLN5 +W8E7D1 +Q9LTV6 +O95881 +Q9Y7K6 +P48163 +P53330 +Q6NL34 +Q6ULP2 +P52500 +Q9SX65 +O95379 +Q9SVC6 +Q9Y5X4 +Q6Z7B0 +Q9P7T7 +P32828 +Q500U8 +P0C5Y7 +Q14032 +Q92564 +Q5XVF0 +Q96GV9 +O60104 +O15144 +P01405 +O75121 +P01423 +Q91X86 +P01422 +Q9Y2Y6 +Q9SIP1 +Q12084 +O13944 +P0CAR1 +O59767 +P12962 +Q9NZC4 +O42928 +P34326 +P21730 +O74848 +Q9UJY5 +O74359 +Q9LFE0 +O82170 +P29461 +O74750 +P14923 +Q98967 +O04046 +Q8VEI3 +A0A125S9E4 +Q9NS91 +Q9H2S9 +Q15048 +Q0WP36 +Q9P7H9 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