Boltz2

Model overview

Synthyra/Boltz2 packages the boltz-community/boltz-2 checkpoint with the FastPLMs runtime for Hugging Face Transformers. It accepts raw amino-acid sequences through the convenience API, or prepared model features.

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.

Install and platform requirements

Install the direct dependencies published with this model:

python -m pip install -r \
  "https://huggingface.co/Synthyra/Boltz2/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 3.11-3.14, PyTorch 2.13, and Transformers 5.13.

The artifact requirements include the structure dependencies.

The release contract requires a CUDA device. The current validated target is the exact NVIDIA GH200 on Linux aarch64. Linux x86-64, CPU-only, Windows, and macOS structure runs are not release evidence.

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/Boltz2"
model = AutoModel.from_pretrained(
    model_id,
    trust_remote_code=True,
    attn_implementation="eager",
).eval()

For offline validation, replace model_id with the manifest-built dist/hub/Boltz2 path. Pass local_files_only=True.

Attention backends

The quick start uses eager.

Available backends are eager. 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.

PEFT fine-tuning

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

python -m pip install "datasets>=4.8,<5" "peft>=0.19,<0.20"

from peft import LoraConfig, get_peft_model

peft_model = get_peft_model(
    model,
    LoraConfig(
        r=8,
        lora_alpha=16,
        target_modules="all-linear",
    ),
)

This checkpoint has no advertised classifier. Supply the task objective and preserve any new head through modules_to_save. 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

The high-level helper prepares a protein-only input, runs the declared Boltz2 inference core, and returns coordinates and confidence fields:

import torch

model = model.cuda().eval()
output = model.predict_structure(
    amino_acid_sequence="MSTNPKPQRKTKRNTNRRPQDVKFPGG",
    recycling_steps=3,
    num_sampling_steps=50,
    diffusion_samples=1,
    seed=7,
)
model.save_as_cif(output, "prediction.cif")

print(output.sample_atom_coords.shape)
print(output.plddt, output.ptm, output.iptm)

The validation boundary below describes the supported inference subset and its provisional status. The helper saves and restores Python, NumPy, CPU Torch, and CUDA RNG state. Parameters and prepared features stay FP32. Supported CUDA inference runs in BF16 autocast.

Notes and limitations

Boltz2 is provisional in FastPLMs 1.0. Exact configuration, the declared inference-core state, feature preparation, and seeded execution remain tested, but native-environment BF16 end-to-end inference currently exceeds the fixed numerical-equivalence limits. FastPLMs therefore does not claim official inference equivalence for this checkpoint yet. Work on that numerical gap continues independently of the ESM++ and ESMFold2 release gates.

Technical details

• Inputs: Raw amino-acid sequences through the convenience API, or prepared model features
• Transformers classes: AutoConfig, AutoModel
• Checkpoint weights: AutoConfig = FastPLMs extension, AutoModel = pretrained
• Attention backends: eager
• 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 provenance

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/Boltz2
• Runtime revision: recorded separately in the built artifact and published commit
• Runtime source identities: recorded in source-record.json
• Official checkpoint: boltz-community/boltz-2
• Artifact source: fast
• State transform: boltz2_inference_core_v1
• Pinned upstreams: boltz
• Release tiers: structure, artifact, benchmark
• Unresolved required file identities: 0

Boltz2 remains provisional and does not declare the compliance tier. Its structure checks are not parity claims.

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.