| --- |
| tags: |
| - chemistry |
| --- |
| |
| # ChemGPT 19M |
| ChemGPT is based on the GPT-Neo model and was introduced in the paper [Neural Scaling of Deep Chemical Models](https://chemrxiv.org/engage/chemrxiv/article-details/627bddd544bdd532395fb4b5). |
|
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| ## Model description |
| ChemGPT is a transformers model for generative molecular modeling, which was pretrained on the PubChem10M dataset. |
|
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| ## Intended uses & limitations |
|
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| ### How to use |
| You can use this model directly from the 🤗/transformers library. |
|
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| ### Limitations and bias |
| This model was trained on a subset of molecules from PubChem. You can use this model to generate molecules, but it is mostly intended to be used for investigations of the effects of pre-training and fine-tuning on downstream datasets. |
|
|
| ## Training data |
| PubChem10M, a dataset of SMILES strings from PubChem, available via [DeepChem](https://deepchemdata.s3-us-west-1.amazonaws.com/datasets/pubchem_10m.txt.zip). |
|
|
| ## Training procedure |
|
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| ### Preprocessing |
| SMILES strings were converted to SELFIES using version 1.0.4 of the SELFIES library. |
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|
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| ### Pretraining |
| See code in the [LitMatter repository](https://github.com/ncfrey/litmatter/blob/main/lit_models/lit_chemgpt.py). |
|
|
| ### BibTeX entry and citation info |
| ``` |
| @article{frey_soklaski_axelrod_samsi_gomez-bombarelli_coley_gadepally_2022, |
| place={Cambridge}, title={Neural Scaling of Deep Chemical Models}, |
| DOI={10.26434/chemrxiv-2022-3s512}, journal={ChemRxiv}, publisher={Cambridge Open Engage}, |
| author={Frey, Nathan and Soklaski, Ryan and Axelrod, Simon and Samsi, Siddharth and Gomez-Bombarelli, Rafael and Coley, Connor and Gadepally, Vijay}, |
| year={2022}} This content is a preprint and has not been peer-reviewed. |
| ``` |
|
|
| ``` |
| Frey, Nathan, Ryan Soklaski, Simon Axelrod, Siddharth Samsi, Rafael Gomez-Bombarelli, Connor Coley, and Vijay Gadepally. |
| "Neural Scaling of Deep Chemical Models." ChemRxiv (2022). Print. This content is a preprint and has not been peer-reviewed. |
| ``` |
