license: mit
tags:
- biology
- chemistry
Boltz-1:
Democratizing Biomolecular Interaction Modeling
Boltz-1 is an open-source model which predicts the 3D structure of proteins, rna, dna and small molecules; it handles modified residues, covalent ligands and glycans, as well as condition the generation on pocket residues.
For more information about the model, see our technical report.
Installation
Install boltz with PyPI (recommended):
pip install boltz
or directly from GitHub for daily updates:
git clone https://github.com/jwohlwend/boltz.git
cd boltz; pip install -e .
Note: we recommend installing boltz in a fresh python environment
Inference
You can run inference using Boltz-1 with:
boltz predict input_path
Boltz currently accepts three input formats:
Fasta file, for most use cases
A comprehensive YAML schema, for more complex use cases
A directory containing files of the above formats, for batched processing
To see all available options: boltz predict --help and for more informaton on these input formats, see our prediction instructions.
Training
If you're interested in retraining the model, see our training instructions.
Contributing
We welcome external contributions and are eager to engage with the community. Connect with us on our Slack channel to discuss advancements, share insights, and foster collaboration around Boltz-1.
Coming very soon
- Pocket conditioning support
- More examples
- Full data processing pipeline
- Colab notebook for inference
- Confidence model checkpoint
- Support for custom paired MSA
- Kernel integration
License
Our model and code are released under MIT License, and can be freely used for both academic and commercial purposes.