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Quick start

from boileroom import ESMFold

model = ESMFold(backend="modal")
result = model.fold("MKTVRQERLKSIVRI")

# Access the predicted structure
print(result.atom_array)  # list of Biotite AtomArray objects

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Available models

ModelTypeMethodDescription
ESMFoldStructure prediction.fold()Meta’s fast single-sequence structure prediction
ESM2Embeddings.embed()Protein language model embeddings (6 model sizes)
Chai1Structure prediction.fold()Diffusion-based structure prediction
Boltz2Structure prediction.fold()Diffusion-based structure prediction with MSA support

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Import patterns

from boileroom import ESMFold, ESM2, Chai1, Boltz2

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Constructor

All models share the same constructor signature: 
Model(backend="modal", device=None, config=None)
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backend
str
default:"modal"
Backend to use for execution. Supported values: "modal" (serverless GPU) or "apptainer" (local GPU via container). See Backends.
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device
str | None
default:"None"
GPU device identifier (e.g., "cuda:0", "cpu"). If None, defaults to "cuda:0" when a GPU is available.
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config
dict | None
default:"None"
Model-specific configuration overrides merged with defaults. Each model has its own config keys — see the model’s page or Configuration.

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Context manager

All models can be used as context managers to ensure the backend is properly shut down: 
with ESMFold(backend="modal") as model:
    result = model.fold("MKTVRQERLKSIVRI")
# Backend is automatically stopped
Without a context manager, the backend is cleaned up when the model instance is garbage collected or when the Python process exits.

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Folding models

ESMFold

Fast single-sequence protein structure prediction.

Chai-1

Diffusion-based structure prediction.

Boltz-2

Diffusion-based structure prediction with MSA support.

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Embedding models

ESM2

Protein language model for sequence embeddings.

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Reference

Output Types

Shared output types and cross-model comparison.

Configuration

Static vs dynamic config, per-model config keys.

Backends

Modal (serverless) and Apptainer (local) backends.