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Make global executable. #8

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Make global executable.
knc6 committed Sep 22, 2024

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commit 775c32e65283f7ab87fed720a333de9a3570d0bc
2 changes: 1 addition & 1 deletion README.md
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@@ -40,7 +40,7 @@ pip install atomgpt

## Forward model example (structure to property)

Forwards model are used for developing surrogate models for atomic structure to property predictions. It requires text input which can be either the raw POSCAR type files or a text description of the material. After that, we can use Google-T5/ OpenAI GPT2 etc. models with customizing langauage head for accomplishing such a task. The description of a material is generated with [ChemNLP/describer](https://github.com/usnistgov/jarvis/blob/master/jarvis/core/atoms.py#L1567) function. If you turn [`convert`](https://github.com/usnistgov/atomgpt/blob/develop/atomgpt/forward_models/forward_models.py#L277) to `False`, you can also train on bare POSCAR files.
Forwards model are used for developing surrogate models for atomic structure to property predictions. It requires text input which can be either the raw POSCAR type files or a text description of the material. After that, we can use Google-T5/ OpenAI GPT2 etc. models with customizing langauage head for accomplishing such a task. The description of a material is generated with [ChemNLP/describer](https://github.com/usnistgov/jarvis/blob/master/jarvis/core/atoms.py#L1567) function. If you turn [`convert`](https://github.com/usnistgov/atomgpt/blob/main/atomgpt/forward_models/forward_models.py#L64) to `False`, you can also train on bare POSCAR files.

```
atomgpt_forward --config_name atomgpt/examples/forward_model/config.json