FastESMFold

Model overview

Synthyra/FastESMFold packages the facebook/esmfold_v1 checkpoint with the FastPLMs runtime for Hugging Face Transformers. It accepts raw amino-acid sequences through folding helpers, or prepared residue tensors.

The repository uses the standard Transformers loading interface with trust_remote_code=True. See Technical details for each registered class and whether its weights come from the checkpoint.

The sequence- and token-classification classes reuse the pretrained backbone, but their task heads are newly initialized. Fine-tune those heads before interpreting their logits as predictions.

Install and platform requirements

Install the direct dependencies published with this model:

python -m pip install -r \
  "https://huggingface.co/Synthyra/FastESMFold/resolve/main/requirements.txt"

The FastPLMs implementation itself is embedded in the model repository. Transformers loads it through trust_remote_code=True.

This model requires Python 3.12-3.14, PyTorch 2.14, and Transformers 5.17.

The artifact requirements include the structure dependencies.

Validation runs in Docker on any compatible CUDA device. Record the container, hardware, precision, and inputs; no GPU product or workstation is required.

The Hub quick start needs network access for the first download. For an air-gapped run, build the manifest-pinned local artifact first and use the offline example.

Quick start

from transformers import AutoModel

model_id = "Synthyra/FastESMFold"
model = AutoModel.from_pretrained(
    model_id,
    trust_remote_code=True,
    attn_implementation="sdpa",
).eval()

For offline validation, replace model_id with the manifest-built dist/hub/FastESMFold path. Pass local_files_only=True.

Attention backends

The quick start uses sdpa.

Available backends are eager, sdpa, flex_attention. Requesting an unavailable backend raises instead of silently changing implementation.

output_attentions=True can use the documented one-call eager fallback to materialize attention tensors. The configured backend does not change.

Downstream prediction

The sequence and token prediction AutoClasses use the checkpoint backbone and create a new, untrained classifier. Sequence labels have shape (b,). Residue labels have shape (b, l) and use -100 outside biological positions. The folding trunk is skipped. The classifier uses the checkpoint's learned pLM state mixture and projection, followed by one trainable transformer probe.

import torch

from transformers import (
    AutoModelForSequenceClassification,
    AutoModelForTokenClassification,
)


model_id = "Synthyra/FastESMFold"
sequence_model = AutoModelForSequenceClassification.from_pretrained(
    model_id, num_labels=2, trust_remote_code=True
).eval()
token_model = AutoModelForTokenClassification.from_pretrained(
    model_id, num_labels=3, trust_remote_code=True
).eval()
sequences = ["MSTNPKPQRKTKRNT", "MKTIIALSYIFCLVFA"]
batch = sequence_model.prepare_classifier_inputs(sequences)
biological = batch["attention_mask"].bool()  # (b, l)

sequence_labels = torch.zeros(len(sequences), dtype=torch.long)  # (b,)
token_labels = torch.full_like(batch["input_ids"], -100)  # (b, l)
token_labels[biological] = 0  # selected biological positions; labels stay (b, l)

with torch.inference_mode():
    sequence_output = sequence_model(**batch, labels=sequence_labels)
    token_output = token_model(**batch, labels=token_labels)
print(sequence_output.logits.shape)  # (b, 2)
print(token_output.logits.shape)     # (b, l, 3)

PEFT fine-tuning

Install the training dependencies. Then attach LoRA to the loaded checkpoint:

python -m pip install "datasets>=5.0" "peft>=0.21"

from peft import LoraConfig, TaskType, get_peft_model


peft_model = get_peft_model(
    sequence_model,
    LoraConfig(
        task_type=TaskType.SEQ_CLS,
        r=8,
        lora_alpha=16,
        target_modules="all-linear",
        modules_to_save=["classifier"],
    ),
)

This checkpoint advertises a classification head. Save the separately trained classifier with the adapter. All FastPLMs checkpoints follow the Transformers PreTrainedModel contract and can use PEFT. The ESM2-specific shipped CLI is an example, not a support boundary. Record the target modules, base revision, data identity, and trainable parameter scope.

Protein structure prediction

ESMFold accepts a raw sequence and returns structure tensors and confidence:

import torch


model = model.cuda().eval()
with torch.inference_mode():
    output = model.infer(
        "MKTLLILAVVAAALA",
        num_recycles=4,
        verbose=False,
    )

print(output["mean_plddt"])

summary = model.fold_protein(
    "MKTLLILAVVAAALA",
    return_pdb_string=True,
)
with open("prediction.pdb", "w", encoding="utf-8") as handle:
    handle.write(summary["pdb_string"])
print(summary["plddt"], summary["ptm"])

FastPLMs does not expose ProteinTTT for ESMFold. The pinned folding checkpoint has no trained masked-language-model head for this objective. ttt() and TTT folding requests raise.

Technical details

• Inputs: Raw amino-acid sequences through folding helpers, or prepared residue tensors
• Transformers classes: AutoConfig, AutoModel, AutoModelForSequenceClassification, AutoModelForTokenClassification
• Checkpoint weights: AutoConfig = FastPLMs extension, AutoModel = pretrained, AutoModelForSequenceClassification = base weights + untrained task head, AutoModelForTokenClassification = base weights + untrained task head
• Attention backends: eager, sdpa, flex_attention
• Precision: default
• BF16 execution: fp32_parameters_autocast
• Generation contract: not_applicable
• Dependencies: core + structure
• Weight publication allowed: true
• Weight license status: resolved
• Redistributable: true
• Complete weight publication required: false

Validation and sources

FastPLMs pins the checkpoint, upstream source revisions, state transformation, and required files in models.toml. Built artifacts record exact source identities and conversion details in source-record.json.

• FastPLMs checkpoint: Synthyra/FastESMFold
• Runtime revision: recorded separately in the built artifact and published commit
• Runtime source identities: recorded in source-record.json
• Official checkpoint: facebook/esmfold_v1
• Artifact source: fast
• State transform: esmfold_meta_to_fastplms_v1
• Pinned upstreams: fair-esm, openfold
• Release tiers: check, compliance, structure, feature, artifact, benchmark
• Unresolved required file identities: 0

Release validation includes the compliance tier. Its evidence identifies the checkpoint, backend, dtype, hardware, inputs, and reference revision.

Declared tiers compare configuration, tokenizer behavior, state, and representative inference with the pinned reference. A nonzero unresolved count blocks release. Metadata alone does not show that a build passed, that a backend is faster, or that an output is biologically valid.

License

Checkpoint terms: MIT. The Hub model-card identifier is mit. The local artifact contains applicable source licenses, notices, attribution, and conversion records. Review them before use.