Rebrand AIDO.* -> GB.* (model card)
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README.md
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license: other
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---
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#
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[](https://github.com/genbio-ai/ModelGenerator/blob/main/LICENSE)
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-
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## Model Description
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**
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- Equivariant Encoder (6M): Encodes backbone structures into a latent space that maintains rotational and translational symmetries using the Equiformer architecture.
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- Discrete Codebook: Maps continuous latent vectors into 512 discrete structural tokens.
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- Invariant Decoder (300M): Reconstructs full 3D structures, including side chains, from the structural tokens using an architecture adapted from ESMFold.
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### Key Features
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- Encoding Structures into Tokens (See [below](#how-to-use))
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- Decoding Tokens into Structures (See [genbio-ai/
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- Reconstructing Structures (See [genbio-ai/
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- Structure Prediction (See [this section](https://huggingface.co/genbio-ai/
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## How to Use
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Please see `experiments/
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### Setup
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Install [Model Generator](https://github.com/genbio-ai/modelgenerator)
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Then, you need to prepare a registry file in CSV format using the following command:
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``` bash
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python experiments/
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--folder_path /path/to/folder_path \
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--format cif.gz \
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--output_file /path/to/output_file.csv
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If you use the sample dataset, you can run the encoding task using the following command:
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```bash
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CUDA_VISIBLE_DEVICES=0 mgen predict --config experiments/
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```
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If you use your own dataset, you need to update the `folder_path` and the `registry_path` in the `encode.yaml` configuration file to point to your dataset folder and registry file. Alternatively, you can override these parameters when running the command:
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```bash
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CUDA_VISIBLE_DEVICES=0 mgen predict --config experiments/
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--data.init_args.config.proteins_datasets_configs.name="your_dataset_name" \
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--data.init_args.config.proteins_datasets_configs.registry_path="your_dataset_folder_path" \
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--data.init_args.config.proteins_datasets_configs.folder_path="your_dataset_registry_path" \
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- You may need to adjust the `max_nb_res` parameter in the configuration file based on the maximum number of residues in your dataset. For those proteins with more residues than `max_nb_res`, the model will truncate the residues. The default value is set to 1024.
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# Citation
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Please cite
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```
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@inproceedings{zhang_balancing_2024,
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title = {Balancing Locality and Reconstruction in Protein Structure Tokenizer},
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license: other
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---
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# GB.StructureEncoder
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[](https://github.com/genbio-ai/ModelGenerator/blob/main/LICENSE)
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GB.StructureEncoder is the encoder-only component of [GB.StructureTokenizer](https://huggingface.co/genbio-ai/GB.StructureTokenizer) for tokenization of protein structures.
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## Model Description
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**GB.StructureTokenizer** is built on a Vector Quantized Variational Autoencoder (VQ-VAE) architecture with the following components:
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- Equivariant Encoder (6M): Encodes backbone structures into a latent space that maintains rotational and translational symmetries using the Equiformer architecture.
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- Discrete Codebook: Maps continuous latent vectors into 512 discrete structural tokens.
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- Invariant Decoder (300M): Reconstructs full 3D structures, including side chains, from the structural tokens using an architecture adapted from ESMFold.
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### Key Features
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- Encoding Structures into Tokens (See [below](#how-to-use))
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- Decoding Tokens into Structures (See [genbio-ai/GB.StructureDecoder](https://huggingface.co/genbio-ai/GB.StructureDecoder))
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- Reconstructing Structures (See [genbio-ai/GB.StructureTokenizer](https://huggingface.co/genbio-ai/GB.StructureTokenizer))
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- Structure Prediction (See [this section](https://huggingface.co/genbio-ai/GB.Protein2StructureToken-16B/blob/main/README.md#structure-prediction) in genbio-ai/GB.Protein2StructureToken-16B)
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## How to Use
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Please see `experiments/GB.StructureTokenizer` in [Model Generator](https://github.com/genbio-ai/modelgenerator) for more details.
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### Setup
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Install [Model Generator](https://github.com/genbio-ai/modelgenerator)
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Then, you need to prepare a registry file in CSV format using the following command:
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``` bash
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python experiments/GB.StructureTokenizer/register_dataset.py \
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--folder_path /path/to/folder_path \
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--format cif.gz \
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--output_file /path/to/output_file.csv
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If you use the sample dataset, you can run the encoding task using the following command:
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```bash
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CUDA_VISIBLE_DEVICES=0 mgen predict --config experiments/GB.StructureTokenizer/encode.yaml
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```
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If you use your own dataset, you need to update the `folder_path` and the `registry_path` in the `encode.yaml` configuration file to point to your dataset folder and registry file. Alternatively, you can override these parameters when running the command:
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```bash
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CUDA_VISIBLE_DEVICES=0 mgen predict --config experiments/GB.StructureTokenizer/encode.yaml \
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--data.init_args.config.proteins_datasets_configs.name="your_dataset_name" \
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--data.init_args.config.proteins_datasets_configs.registry_path="your_dataset_folder_path" \
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--data.init_args.config.proteins_datasets_configs.folder_path="your_dataset_registry_path" \
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- You may need to adjust the `max_nb_res` parameter in the configuration file based on the maximum number of residues in your dataset. For those proteins with more residues than `max_nb_res`, the model will truncate the residues. The default value is set to 1024.
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# Citation
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Please cite GB.StructureTokenizer using the following BibTex code:
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```
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@inproceedings{zhang_balancing_2024,
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title = {Balancing Locality and Reconstruction in Protein Structure Tokenizer},
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