Datasets:
Tasks:
Graph Machine Learning
Sub-tasks:
multi-class-classification
Languages:
English
Size:
100K - 1M
ArXiv:
License:
Upload README.md with huggingface_hub
Browse files
README.md
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class_label:
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| 751 |
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| 752 |
-
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| 753 |
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| 754 |
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| 755 |
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| 756 |
-
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| 757 |
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| 758 |
-
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| 759 |
-
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| 760 |
-
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| 761 |
-
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| 762 |
-
'740': 3.40.1790
|
| 763 |
-
'741': 3.40.1800
|
| 764 |
-
'742': 3.40.1810
|
| 765 |
-
'743': 3.40.1830
|
| 766 |
-
'744': 3.40.1840
|
| 767 |
-
'745': 3.40.190
|
| 768 |
-
'746': 3.40.20
|
| 769 |
-
'747': 3.40.210
|
| 770 |
-
'748': 3.40.220
|
| 771 |
-
'749': 3.40.225
|
| 772 |
-
'750': 3.40.228
|
| 773 |
-
'751': 3.40.250
|
| 774 |
-
'752': 3.40.30
|
| 775 |
-
'753': 3.40.309
|
| 776 |
-
'754': 3.40.33
|
| 777 |
-
'755': 3.40.35
|
| 778 |
-
'756': 3.40.350
|
| 779 |
-
'757': 3.40.366
|
| 780 |
-
'758': 3.40.367
|
| 781 |
-
'759': 3.40.390
|
| 782 |
-
'760': 3.40.395
|
| 783 |
-
'761': 3.40.420
|
| 784 |
-
'762': 3.40.430
|
| 785 |
-
'763': 3.40.440
|
| 786 |
-
'764': 3.40.449
|
| 787 |
-
'765': 3.40.462
|
| 788 |
-
'766': 3.40.47
|
| 789 |
-
'767': 3.40.470
|
| 790 |
-
'768': 3.40.5
|
| 791 |
-
'769': 3.40.50
|
| 792 |
-
'770': 3.40.525
|
| 793 |
-
'771': 3.40.532
|
| 794 |
-
'772': 3.40.570
|
| 795 |
-
'773': 3.40.600
|
| 796 |
-
'774': 3.40.605
|
| 797 |
-
'775': 3.40.630
|
| 798 |
-
'776': 3.40.640
|
| 799 |
-
'777': 3.40.710
|
| 800 |
-
'778': 3.40.718
|
| 801 |
-
'779': 3.40.720
|
| 802 |
-
'780': 3.40.80
|
| 803 |
-
'781': 3.40.800
|
| 804 |
-
'782': 3.40.830
|
| 805 |
-
'783': 3.40.850
|
| 806 |
-
'784': 3.40.91
|
| 807 |
-
'785': 3.40.910
|
| 808 |
-
'786': 3.40.920
|
| 809 |
-
'787': 3.40.930
|
| 810 |
-
'788': 3.40.950
|
| 811 |
-
'789': 3.40.960
|
| 812 |
-
'790': 3.40.970
|
| 813 |
-
'791': 3.40.980
|
| 814 |
-
'792': 3.40.x
|
| 815 |
-
'793': 3.50.14
|
| 816 |
-
'794': 3.50.20
|
| 817 |
-
'795': 3.50.30
|
| 818 |
-
'796': 3.50.4
|
| 819 |
-
'797': 3.50.40
|
| 820 |
-
'798': 3.50.50
|
| 821 |
-
'799': 3.50.7
|
| 822 |
-
'800': 3.50.70
|
| 823 |
-
'801': 3.50.80
|
| 824 |
-
'802': 3.50.90
|
| 825 |
-
'803': 3.55.10
|
| 826 |
-
'804': 3.55.30
|
| 827 |
-
'805': 3.55.40
|
| 828 |
-
'806': 3.55.50
|
| 829 |
-
'807': 3.60.10
|
| 830 |
-
'808': 3.60.110
|
| 831 |
-
'809': 3.60.120
|
| 832 |
-
'810': 3.60.130
|
| 833 |
-
'811': 3.60.140
|
| 834 |
-
'812': 3.60.15
|
| 835 |
-
'813': 3.60.150
|
| 836 |
-
'814': 3.60.20
|
| 837 |
-
'815': 3.60.21
|
| 838 |
-
'816': 3.60.40
|
| 839 |
-
'817': 3.60.60
|
| 840 |
-
'818': 3.60.70
|
| 841 |
-
'819': 3.60.9
|
| 842 |
-
'820': 3.60.90
|
| 843 |
-
'821': 3.60.x
|
| 844 |
-
'822': 3.65.10
|
| 845 |
-
'823': 3.70.10
|
| 846 |
-
'824': 3.75.10
|
| 847 |
-
'825': 3.80.10
|
| 848 |
-
'826': 3.80.20
|
| 849 |
-
'827': 3.80.30
|
| 850 |
-
'828': 3.90.10
|
| 851 |
-
'829': 3.90.100
|
| 852 |
-
'830': 3.90.1010
|
| 853 |
-
'831': 3.90.1030
|
| 854 |
-
'832': 3.90.105
|
| 855 |
-
'833': 3.90.1070
|
| 856 |
-
'834': 3.90.110
|
| 857 |
-
'835': 3.90.1110
|
| 858 |
-
'836': 3.90.1140
|
| 859 |
-
'837': 3.90.1150
|
| 860 |
-
'838': 3.90.1160
|
| 861 |
-
'839': 3.90.1170
|
| 862 |
-
'840': 3.90.1180
|
| 863 |
-
'841': 3.90.120
|
| 864 |
-
'842': 3.90.1200
|
| 865 |
-
'843': 3.90.1210
|
| 866 |
-
'844': 3.90.1260
|
| 867 |
-
'845': 3.90.1280
|
| 868 |
-
'846': 3.90.1300
|
| 869 |
-
'847': 3.90.1310
|
| 870 |
-
'848': 3.90.132
|
| 871 |
-
'849': 3.90.1340
|
| 872 |
-
'850': 3.90.1410
|
| 873 |
-
'851': 3.90.1420
|
| 874 |
-
'852': 3.90.1480
|
| 875 |
-
'853': 3.90.1490
|
| 876 |
-
'854': 3.90.15
|
| 877 |
-
'855': 3.90.1510
|
| 878 |
-
'856': 3.90.1520
|
| 879 |
-
'857': 3.90.1530
|
| 880 |
-
'858': 3.90.1560
|
| 881 |
-
'859': 3.90.1570
|
| 882 |
-
'860': 3.90.1580
|
| 883 |
-
'861': 3.90.1590
|
| 884 |
-
'862': 3.90.1600
|
| 885 |
-
'863': 3.90.1640
|
| 886 |
-
'864': 3.90.1670
|
| 887 |
-
'865': 3.90.1680
|
| 888 |
-
'866': 3.90.1690
|
| 889 |
-
'867': 3.90.170
|
| 890 |
-
'868': 3.90.1700
|
| 891 |
-
'869': 3.90.1720
|
| 892 |
-
'870': 3.90.1740
|
| 893 |
-
'871': 3.90.175
|
| 894 |
-
'872': 3.90.1750
|
| 895 |
-
'873': 3.90.176
|
| 896 |
-
'874': 3.90.180
|
| 897 |
-
'875': 3.90.1800
|
| 898 |
-
'876': 3.90.182
|
| 899 |
-
'877': 3.90.1860
|
| 900 |
-
'878': 3.90.190
|
| 901 |
-
'879': 3.90.199
|
| 902 |
-
'880': 3.90.20
|
| 903 |
-
'881': 3.90.210
|
| 904 |
-
'882': 3.90.215
|
| 905 |
-
'883': 3.90.220
|
| 906 |
-
'884': 3.90.226
|
| 907 |
-
'885': 3.90.228
|
| 908 |
-
'886': 3.90.230
|
| 909 |
-
'887': 3.90.245
|
| 910 |
-
'888': 3.90.25
|
| 911 |
-
'889': 3.90.260
|
| 912 |
-
'890': 3.90.280
|
| 913 |
-
'891': 3.90.320
|
| 914 |
-
'892': 3.90.330
|
| 915 |
-
'893': 3.90.350
|
| 916 |
-
'894': 3.90.380
|
| 917 |
-
'895': 3.90.400
|
| 918 |
-
'896': 3.90.420
|
| 919 |
-
'897': 3.90.45
|
| 920 |
-
'898': 3.90.460
|
| 921 |
-
'899': 3.90.470
|
| 922 |
-
'900': 3.90.480
|
| 923 |
-
'901': 3.90.50
|
| 924 |
-
'902': 3.90.520
|
| 925 |
-
'903': 3.90.540
|
| 926 |
-
'904': 3.90.550
|
| 927 |
-
'905': 3.90.56
|
| 928 |
-
'906': 3.90.580
|
| 929 |
-
'907': 3.90.600
|
| 930 |
-
'908': 3.90.640
|
| 931 |
-
'909': 3.90.650
|
| 932 |
-
'910': 3.90.660
|
| 933 |
-
'911': 3.90.70
|
| 934 |
-
'912': 3.90.700
|
| 935 |
-
'913': 3.90.730
|
| 936 |
-
'914': 3.90.740
|
| 937 |
-
'915': 3.90.75
|
| 938 |
-
'916': 3.90.76
|
| 939 |
-
'917': 3.90.770
|
| 940 |
-
'918': 3.90.78
|
| 941 |
-
'919': 3.90.780
|
| 942 |
-
'920': 3.90.79
|
| 943 |
-
'921': 3.90.80
|
| 944 |
-
'922': 3.90.800
|
| 945 |
-
'923': 3.90.820
|
| 946 |
-
'924': 3.90.830
|
| 947 |
-
'925': 3.90.850
|
| 948 |
-
'926': 3.90.870
|
| 949 |
-
'927': 3.90.920
|
| 950 |
-
'928': 3.90.930
|
| 951 |
-
'929': 3.90.940
|
| 952 |
-
'930': 3.90.950
|
| 953 |
-
'931': 3.90.960
|
| 954 |
-
'932': 3.90.980
|
| 955 |
-
'933': 3.90.x
|
| 956 |
-
'934': 4.10.110
|
| 957 |
-
'935': 4.10.1240
|
| 958 |
-
'936': 4.10.170
|
| 959 |
-
'937': 4.10.220
|
| 960 |
-
'938': 4.10.240
|
| 961 |
-
'939': 4.10.260
|
| 962 |
-
'940': 4.10.270
|
| 963 |
-
'941': 4.10.280
|
| 964 |
-
'942': 4.10.290
|
| 965 |
-
'943': 4.10.320
|
| 966 |
-
'944': 4.10.340
|
| 967 |
-
'945': 4.10.40
|
| 968 |
-
'946': 4.10.400
|
| 969 |
-
'947': 4.10.410
|
| 970 |
-
'948': 4.10.480
|
| 971 |
-
'949': 4.10.490
|
| 972 |
-
'950': 4.10.520
|
| 973 |
-
'951': 4.10.530
|
| 974 |
-
'952': 4.10.640
|
| 975 |
-
'953': 4.10.70
|
| 976 |
-
'954': 4.10.80
|
| 977 |
-
'955': 4.10.800
|
| 978 |
-
'956': 4.10.810
|
| 979 |
-
'957': 4.10.820
|
| 980 |
-
'958': 4.10.830
|
| 981 |
-
'959': 4.10.860
|
| 982 |
-
'960': 4.10.91
|
| 983 |
-
'961': 4.10.910
|
| 984 |
-
'962': 4.10.93
|
| 985 |
-
'963': 4.10.950
|
| 986 |
-
'964': 4.10.x
|
| 987 |
-
splits:
|
| 988 |
-
- name: train
|
| 989 |
-
num_bytes: 6843213080
|
| 990 |
-
num_examples: 369740
|
| 991 |
-
- name: val
|
| 992 |
-
num_bytes: 850285181
|
| 993 |
-
num_examples: 46217
|
| 994 |
-
- name: test
|
| 995 |
-
num_bytes: 856234646
|
| 996 |
-
num_examples: 46218
|
| 997 |
-
download_size: 6937069348
|
| 998 |
-
dataset_size: 8549732907
|
| 999 |
-
configs:
|
| 1000 |
-
- config_name: default
|
| 1001 |
-
data_files:
|
| 1002 |
-
- split: train
|
| 1003 |
-
path: data/train-*
|
| 1004 |
-
- split: val
|
| 1005 |
-
path: data/val-*
|
| 1006 |
-
- split: test
|
| 1007 |
-
path: data/test-*
|
| 1008 |
---
|
|
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|
| 1 |
---
|
| 2 |
+
license: bsd-3-clause
|
| 3 |
+
task_categories:
|
| 4 |
+
- other
|
| 5 |
+
task_ids:
|
| 6 |
+
- multi-class-classification
|
| 7 |
+
language:
|
| 8 |
+
- en
|
| 9 |
+
tags:
|
| 10 |
+
- protein
|
| 11 |
+
- structure
|
| 12 |
+
- fold-classification
|
| 13 |
+
- tedbench
|
| 14 |
+
- alphafold
|
| 15 |
+
- cath
|
| 16 |
+
pretty_name: TEDBench
|
| 17 |
+
size_categories:
|
| 18 |
+
- 100K<n<1M
|
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| 19 |
---
|
| 20 |
+
|
| 21 |
+
# TEDBench
|
| 22 |
+
|
| 23 |
+
Large-scale, non-redundant benchmark for **protein fold classification** built from
|
| 24 |
+
[Encyclopedia of Domains (TED)](https://zenodo.org/records/13908086) annotations
|
| 25 |
+
projected onto the Foldseek-clustered AlphaFold Database.
|
| 26 |
+
|
| 27 |
+
Part of the [TEDBench](https://github.com/BorgwardtLab/TEDBench) benchmark
|
| 28 |
+
(ICML 2026).
|
| 29 |
+
|
| 30 |
+
## Dataset statistics
|
| 31 |
+
|
| 32 |
+
| Split | Structures |
|
| 33 |
+
|-------|----------:|
|
| 34 |
+
| Train | 369,740 |
|
| 35 |
+
| Val | 46,217 |
|
| 36 |
+
| Test | 46,218 |
|
| 37 |
+
|
| 38 |
+
**965 CATH topology (T-level) classes** — rare topologies with fewer
|
| 39 |
+
than 10 samples are merged into architecture-level "x" classes.
|
| 40 |
+
|
| 41 |
+
## Schema
|
| 42 |
+
|
| 43 |
+
| Column | Type | Description |
|
| 44 |
+
|--------|------|-------------|
|
| 45 |
+
| `name` | `string` | AlphaFold domain identifier (e.g. `AF-Q8IYB3-F1`) |
|
| 46 |
+
| `sequence` | `string` | Amino-acid sequence (single-letter code) |
|
| 47 |
+
| `coords` | `[L, 3, 3]` float32 | Backbone N/Cα/C coordinates (Å) |
|
| 48 |
+
| `plddt` | `[L]` float32 | Per-residue AlphaFold pLDDT confidence score |
|
| 49 |
+
| `residue_index` | `[L]` int64 | Residue index in the original AlphaFold model |
|
| 50 |
+
| `seq_ids` | `[L]` int64 | ESM-tokenised sequence IDs |
|
| 51 |
+
| `label` | `ClassLabel` | CATH topology class index (names are CATH T-level code strings, e.g. `"3.40.50.300"`) |
|
| 52 |
+
|
| 53 |
+
`label` is a `datasets.ClassLabel` whose `.names` list contains the CATH
|
| 54 |
+
topology strings (e.g. `"3.40.50.300"`), so the dataset is fully self-contained.
|
| 55 |
+
|
| 56 |
+
## Usage
|
| 57 |
+
|
| 58 |
+
### Load from HuggingFace
|
| 59 |
+
|
| 60 |
+
```python
|
| 61 |
+
from datasets import load_dataset
|
| 62 |
+
import torch
|
| 63 |
+
|
| 64 |
+
ted = load_dataset("TEDBench/ted")
|
| 65 |
+
sample = ted["train"][0]
|
| 66 |
+
|
| 67 |
+
coords = torch.tensor(sample["coords"]) # [L, 3, 3]
|
| 68 |
+
plddt = torch.tensor(sample["plddt"]) # [L]
|
| 69 |
+
label = sample["label"] # int index
|
| 70 |
+
# Decode label → CATH code string:
|
| 71 |
+
cath_code = ted["train"].features["label"].int2str(label)
|
| 72 |
+
```
|
| 73 |
+
|
| 74 |
+
### Use in TEDBench training scripts
|
| 75 |
+
|
| 76 |
+
```bash
|
| 77 |
+
# Fine-tune pretrained MiAE-B on TEDBench
|
| 78 |
+
python main_finetune_ted.py datamodule=hf_ted \
|
| 79 |
+
pretrained_model_path=TEDBench/miae-b \
|
| 80 |
+
experiment=finetune_ted_base_n1g8
|
| 81 |
+
|
| 82 |
+
# Linear probing with pretrained MiAE-B
|
| 83 |
+
python main_linprobe_ted.py datamodule=hf_ted \
|
| 84 |
+
pretrained_model_path=TEDBench/miae-b
|
| 85 |
+
|
| 86 |
+
# Evaluate a fine-tuned model on the CATH 4.4 external test set
|
| 87 |
+
python main_test_ted.py datamodule=hf_cath_test \
|
| 88 |
+
pretrained_model_path=TEDBench/miae-b-ft
|
| 89 |
+
```
|
| 90 |
+
|
| 91 |
+
## Source data
|
| 92 |
+
|
| 93 |
+
- AlphaFold DB clustered by
|
| 94 |
+
[Foldseek](https://afdb-cluster.steineggerlab.workers.dev) (pLDDT > 80)
|
| 95 |
+
- CATH topology annotations from
|
| 96 |
+
[TED v365M](https://zenodo.org/records/13908086)
|
| 97 |
+
|
| 98 |
+
## Citation
|
| 99 |
+
|
| 100 |
+
```bibtex
|
| 101 |
+
@inproceedings{chen2026tedbench,
|
| 102 |
+
title={Protein Fold Classification at Scale: Benchmarking and Pretraining},
|
| 103 |
+
author={Chen, Dexiong and Manolache, Andrei and Niepert, Mathias and Borgwardt, Karsten},
|
| 104 |
+
booktitle={Proceedings of the 43rd International Conference on Machine Learning (ICML)},
|
| 105 |
+
year={2026}
|
| 106 |
+
}
|
| 107 |
+
```
|
| 108 |
+
|
| 109 |
+
## License
|
| 110 |
+
|
| 111 |
+
BSD-3-Clause
|