RCSB structural-cluster annotation is reported only where source-linked PDB entity mapping is available. UniProt annotations are limited to cached exact-sequence matches. Local 3-mer cosine similarity is a sequence-screening proxy, not alignment-derived percent identity.
| split | dataset_label | source_dataset | proteins | length_median | entropy_median | uniprot_coverage |
|---|---|---|---|---|---|---|
| test | 0 | ATLAS | 30 | 218.0 | 4.046595 | 0.100000 |
| test | 0 | Initial sources | 142 | 233.0 | 4.055927 | 1.000000 |
| test | 0 | PATHpre | 295 | 287.0 | 4.081072 | 0.122034 |
| test | 0 | Unified completed embeddings | 180 | 279.0 | 4.095108 | 0.144444 |
| test | 1 | DynamicMPNN additional | 164 | 179.5 | 4.032586 | 0.036585 |
| test | 1 | DynamicMPNN/RCSB expansion | 106 | 189.5 | 4.042516 | 0.009434 |
| test | 1 | Initial sources | 158 | 220.0 | 4.051408 | 0.069620 |
| test | 1 | PATHpre | 109 | 337.0 | 4.086497 | 0.073394 |
| test | 1 | ProMISE | 22 | 302.5 | 4.018536 | 0.000000 |
| test | 1 | Unified completed embeddings | 84 | 288.0 | 4.079219 | 0.083333 |
| train | 0 | ATLAS | 168 | 182.0 | 4.038397 | 0.089286 |
| train | 0 | Initial sources | 698 | 250.0 | 4.054581 | 1.000000 |
| train | 0 | PATHpre | 1324 | 284.5 | 4.080716 | 0.130665 |
| train | 0 | Unified completed embeddings | 826 | 294.0 | 4.082459 | 0.129540 |
| train | 1 | DynamicMPNN additional | 753 | 185.0 | 4.050031 | 0.041169 |
| train | 1 | DynamicMPNN/RCSB expansion | 484 | 217.0 | 4.051139 | 0.041322 |
| train | 1 | Initial sources | 700 | 247.0 | 4.063712 | 0.030000 |
| train | 1 | PATHpre | 607 | 293.0 | 4.075814 | 0.084020 |
| train | 1 | ProMISE | 109 | 270.0 | 4.055181 | 0.000000 |
| train | 1 | Unified completed embeddings | 349 | 288.0 | 4.069118 | 0.103152 |
| val | 0 | ATLAS | 42 | 185.5 | 4.013736 | 0.095238 |
| val | 0 | Initial sources | 149 | 228.0 | 4.043430 | 1.000000 |
| val | 0 | PATHpre | 269 | 295.0 | 4.078424 | 0.118959 |
| val | 0 | Unified completed embeddings | 186 | 283.0 | 4.098562 | 0.134409 |
| val | 1 | DynamicMPNN additional | 186 | 186.0 | 4.035939 | 0.043011 |
| val | 1 | DynamicMPNN/RCSB expansion | 98 | 230.0 | 4.062461 | 0.040816 |
| val | 1 | Initial sources | 141 | 239.0 | 4.082550 | 0.035461 |
| val | 1 | PATHpre | 119 | 310.0 | 4.074416 | 0.058824 |
| val | 1 | ProMISE | 24 | 315.5 | 4.071043 | 0.000000 |
| val | 1 | Unified completed embeddings | 76 | 294.0 | 4.063292 | 0.039474 |
| split | proteins | max_train_similarity | median_train_similarity | high_similarity_pairs | very_high_similarity_pairs |
|---|---|---|---|---|---|
| test | 1290 | 0.998683 | 0.154057 | 133 | 103 |
| val | 1290 | 0.998730 | 0.155427 | 120 | 93 |
| cross_split | clusters | proteins |
|---|---|---|
| False | 7708 | 8019 |
| True | 272 | 579 |
| scope | proteins | clusters | largest_cluster | multi_protein_clusters |
|---|---|---|---|---|
| all | 8598 | 7980 | 13 | 575 |
| train_validation | 7308 | 6861 | 11 | 418 |
| test | 1290 | 1275 | 2 | 15 |
| split | proteins | rcsb30_coverage |
|---|---|---|
| test | 1290 | 0.040310 |
| train | 6018 | 0.046029 |
| val | 1290 | 0.051163 |
| cross_split | clusters | proteins |
|---|---|---|
| False | 359 | 373 |
| True | 11 | 22 |
| conformational_evidence_class | observed_state_count_class | size |
|---|---|---|
| conditional_switching | unknown | 1607 |
| intrinsic_multistate | unknown | 50 |
| ligand_induced | unknown | 55 |
| multi_state_observed | unknown | 1331 |
| protein_induced | unknown | 50 |
| single_state_observed | 1 | 3080 |
| unknown | unknown | 2425 |
| uniprot_family | size |
|---|---|
| the globin family | 25 |
| the short-chain dehydrogenases/reductases (SDR) family | 11 |
| the phycobiliprotein family | 11 |
| the MHC class I family | 10 |
| the ATPase alpha/beta chains family | 9 |
| the influenza viruses hemagglutinin family | 9 |
| the archaeal/bacterial/fungal opsin family | 9 |
| the cytochrome P450 family | 8 |
| the polysaccharide monooxygenase AA9 family | 6 |
| the UDP-glycosyltransferase family | 6 |
| the ATPase C chain family | 6 |
| the class-III pyridoxal-phosphate-dependent aminotransferase family | 6 |
| the reaction center PufL/M/PsbA/D family | 5 |
| the archaeal Rpo3/eukaryotic RPB3 RNA polymerase subunit family | 5 |
| the alpha-carbonic anhydrase family | 5 |
| the ferritin family | 5 |
| the class-I pyridoxal-phosphate-dependent aminotransferase family | 5 |
| the mandelate racemase/muconate lactonizing enzyme family | 5 |
| the PNP/UDP phosphorylase family | 5 |
| the AB hydrolase superfamily | 4 |
| the GFP family | 4 |
| the calycin superfamily. Lipocalin family | 4 |
| the NqrDE/RnfAE family | 4 |
| the dihydrofolate reductase family | 4 |
| the NifD/NifK/NifE/NifN family | 4 |
| the Nudix hydrolase family | 4 |
| the glycosyl hydrolase 34 family | 4 |
| the multicopper oxidase family | 4 |
| the glycosyl hydrolase 5 (cellulase A) family | 4 |
| the thiolase-like superfamily. Chalcone/stilbene synthases family | 3 |
| split | A | C | D | E | F | G | H | I | K | L | M | N | P | Q | R | S | T | V | W | Y |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| test | 0.081672 | 0.013560 | 0.058221 | 0.064981 | 0.041422 | 0.072544 | 0.024930 | 0.056409 | 0.056946 | 0.094136 | 0.023281 | 0.042767 | 0.046216 | 0.036712 | 0.050196 | 0.062314 | 0.054387 | 0.068665 | 0.013932 | 0.034942 |
| train | 0.082188 | 0.013403 | 0.057803 | 0.065399 | 0.040888 | 0.073959 | 0.025210 | 0.056912 | 0.056676 | 0.091967 | 0.022074 | 0.042665 | 0.046767 | 0.036969 | 0.050691 | 0.061621 | 0.054909 | 0.069347 | 0.014051 | 0.034842 |
| val | 0.082252 | 0.012960 | 0.056931 | 0.065527 | 0.040476 | 0.073590 | 0.025695 | 0.056600 | 0.056236 | 0.092510 | 0.022827 | 0.042833 | 0.046122 | 0.037414 | 0.051003 | 0.062099 | 0.054992 | 0.069745 | 0.013938 | 0.034828 |