TEDBench 0.1.0

TEDBench: Large-Scale Protein Fold Classification Benchmark and MiAE Pretraining

TEDBench

TEDBench is a large-scale, non-redundant benchmark for protein fold classification, together with MiAE (Masked Invariant Autoencoders), a self-supervised pretraining framework for protein structure representations.

Paper: Protein Fold Classification at Scale: Benchmarking and Pretraining
Dexiong Chen, Andrei Manolache, Mathias Niepert, Karsten Borgwardt (ICML 2026 spotlight)

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Overview

TEDBench is built from the Encyclopedia of Domains (TED) annotations projected onto the Foldseek-clustered AlphaFold Database.

Split	Structures
Train	369,740
Val	46,217
Test	46,218
External test (CATH 4.4 experimental)	27,638

All structures are classified into 965 CATH topology (T-level) classes.

MiAE is an SE(3)-invariant masked autoencoder that masks up to 90 % of backbone frames, processes only the visible residues with a geometric encoder, and reconstructs the full backbone structure with a lightweight decoder.

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Installation

From PyPI (recommended):

pip install TEDBench

From source (for training, baselines, or development):

# 1. Create and activate environment
micromamba create -n tedbench python=3.10 -y
micromamba activate tedbench

# 2. Install dependencies
uv pip install -r requirements.txt

# 3. Install the tedbench package (editable)
uv pip install -e .

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Datasets

Datasets are available from two sources:

Dataset	HuggingFace	Direct download
TEDBench (AFDB + CATH labels)	TEDBench/ted	MPCDF datashare
AFDB pretraining corpus	TEDBench/afdb	MPCDF datashare
CATH 4.4 experimental test set	TEDBench/cath	MPCDF datashare

The HuggingFace repos require no local setup; the MPCDF archives are auto-downloaded and cached the first time a local dataset class is instantiated (default roots: ./datasets/ted/ and ./datasets/cath/).

Each sample contains: coords [L, 3, 3] (backbone N/Cα/C, float32), plddt [L], residue_index [L], seq_ids [L], sequence, and label (integer CATH topology index).

Load directly with datasets

from datasets import load_dataset
import torch

# TEDBench — train / val / test with CATH labels
ted = load_dataset("TEDBench/ted")
sample = ted["train"][0]
coords    = torch.tensor(sample["coords"])   # [L, 3, 3]
label     = sample["label"]                  # int index
cath_code = ted["train"].features["label"].int2str(label)  # e.g. "3.40.50.300"

# CATH 4.4 external test set
cath = load_dataset("TEDBench/cath", split="test")

# AFDB pretraining corpus
afdb = load_dataset("TEDBench/afdb", split="train")

Use with LightningStructureDataset

From HuggingFace (dataset_name="hf_ted" / "hf_cath4.4" / "hf_afdb"):

from tedbench.data import LightningStructureDataset

dm = LightningStructureDataset(
    root="TEDBench/ted",   # HF repo ID
    dataset_name="hf_ted",
    batch_size=32,
    num_workers=4,
)
dm.setup("fit")
for coords, res_idx, seq_ids, chain, label in dm.train_dataloader():
    ...

Auto-download from MPCDF (dataset_name="ted" / "cath4.4" / "afdb_stream"): the archive is fetched from the MPCDF datashare and cached under root on first use — no manual download needed:

dm = LightningStructureDataset(
    root="./datasets/ted",   # local cache directory
    dataset_name="ted",
    batch_size=32,
    num_workers=4,
)
dm.setup("fit")
for coords, res_idx, seq_ids, chain, label in dm.train_dataloader():
    ...

Pass datamodule=hf_ted (or datamodule=hf_cath_test, datamodule=hf_afdbfs) to any training script to use HuggingFace; omit it (or use the default config) for the auto-downloading local variant.

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Pretrained Models

All models are available on HuggingFace and can be loaded with a single call:

from tedbench.utils.io import load_from_hf

model = load_from_hf("TEDBench/miae-b")  # pretrained MiAE-B
model.eval()

Pretrained MiAE (feature extractor / fine-tuning starting point)

Model	HF repo	Params
MiAE-S	TEDBench/miae-s	29 M
MiAE-B	TEDBench/miae-b	102 M
MiAE-B+seq	TEDBench/miae-b-seq	102 M
MiAE-L	TEDBench/miae-l	339 M

Fine-tuned on TEDBench (fold classifier)

Model	HF repo	TEDBench test acc	CATH 4.4 test acc
MiAE-S (ft)	TEDBench/miae-s-ft	72.28	76.08
MiAE-B (ft)	TEDBench/miae-b-ft	73.71	75.72
MiAE-B+seq (ft)	TEDBench/miae-b-seq-ft	74.56	77.34
MiAE-L (ft)	TEDBench/miae-l-ft	73.47	76.46

Trained from scratch on TEDBench (no pretraining)

Model	HF repo
MiAE-S (sc)	TEDBench/miae-s-sc
MiAE-B (sc)	TEDBench/miae-b-sc
MiAE-B+seq (sc)	TEDBench/miae-b-seq-sc
MiAE-L (sc)	TEDBench/miae-l-sc

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Evaluation

Evaluate any model from the HuggingFace Hub without any local data setup:

# Test fine-tuned MiAE-B on TEDBench test split
python main_test_ted.py \
    pretrained_model_path=TEDBench/miae-b-ft

# Test on the CATH 4.4 external experimental test set
python main_test_ted.py \
    datamodule=hf_cath_test \
    pretrained_model_path=TEDBench/miae-b-ft

# Test supervised-from-scratch MiAE-B
python main_test_ted.py \
    pretrained_model_path=TEDBench/miae-b-sc

# Linear probing with pretrained MiAE-B
python main_linprobe_ted.py \
    pretrained_model_path=TEDBench/miae-b

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Model Variants

Name	Params	Layers	Hidden dim	Attn heads
miae_s	29 M	6	512	8
miae_b	102 M	12	768	12
miae_l	339 M	24	1 024	16

Pass model.name=<variant> to any training script to select a size. Add model.use_seq_input=true to enable the +seq variant (structure + sequence).

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Training and Reproducing Paper Results

See TRAINING.md for full pretraining, fine-tuning, linear probing, and baseline reproduction commands with hyperparameter tables.

The baselines/ directory contains scripts for ESM2, SaProt, and ProteinMPNN baselines. See TRAINING.md for usage.

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Citation

@inproceedings{chen2026tedbench,
  title={Protein Fold Classification at Scale: Benchmarking and Pretraining},
  author={Chen, Dexiong and Manolache, Andrei and Niepert, Mathias and Borgwardt, Karsten},
  booktitle={Proceedings of the 43rd International Conference on Machine Learning (ICML)},
  year={2026}
}

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License

BSD-3-Clause