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README.md
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<h1 align="center">Boltz-1:
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Democratizing Biomolecular Interaction Modeling
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</h1>
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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.
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For more information about the model, see our [technical report](https://gcorso.github.io/assets/boltz1.pdf).
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## Installation
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Install boltz with PyPI (recommended):
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```
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pip install boltz
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```
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or directly from GitHub for daily updates:
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```
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git clone https://github.com/jwohlwend/boltz.git
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cd boltz; pip install -e .
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```
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> Note: we recommend installing boltz in a fresh python environment
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## Inference
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You can run inference using Boltz-1 with:
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```
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boltz predict input_path
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```
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Boltz currently accepts three input formats:
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1. Fasta file, for most use cases
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2. A comprehensive YAML schema, for more complex use cases
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3. A directory containing files of the above formats, for batched processing
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To see all available options: `boltz predict --help` and for more informaton on these input formats, see our [prediction instructions](docs/prediction.md).
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## Training
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If you're interested in retraining the model, see our [training instructions](docs/training.md).
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## Contributing
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We welcome external contributions and are eager to engage with the community. Connect with us on our [Slack channel](https://boltz-community.slack.com/archives/C0818M6DWH2) to discuss advancements, share insights, and foster collaboration around Boltz-1.
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## Coming very soon
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- [ ] Pocket conditioning support
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- [ ] More examples
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- [ ] Full data processing pipeline
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- [ ] Colab notebook for inference
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- [ ] Confidence model checkpoint
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- [ ] Support for custom paired MSA
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- [ ] Kernel integration
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## License
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Our model and code are released under MIT License, and can be freely used for both academic and commercial purposes.
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