From 148dc02d5ad14b7b60f7ffb53315f6c6d167ceee Mon Sep 17 00:00:00 2001 From: Kamal Choudhary Date: Fri, 4 Oct 2024 11:08:22 -0400 Subject: [PATCH] Update README.md --- README.md | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/README.md b/README.md index f4ac1cd..7f88d4f 100644 --- a/README.md +++ b/README.md @@ -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/main/atomgpt/forward_models/forward_models.py#L64) 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. ``` atomgpt_forward --config_name atomgpt/examples/forward_model/config.json @@ -61,7 +61,8 @@ More detailed examples/case-studies would be added here soon. | Notebooks | Google Colab | Descriptions | | ---------------------------------------------------------------------------------------------------------------------------------------------- | -------------------------------------------------------------------------------------------------------------------------------------------------------- | --------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- | -| [Forward/Inverse Model training](https://colab.research.google.com/github/knc6/jarvis-tools-notebooks/blob/master/jarvis-tools-notebooks/atomgpt_example.ipynb) | [![Open in Google Colab]](https://colab.research.google.com/github/knc6/jarvis-tools-notebooks/blob/master/jarvis-tools-notebooks/atomgpt_example.ipynb) | Example of installing AtomGPT, inverse model training for 5 sample materials, using the trained model for inference, relaxing structures with ALIGNN-FF, generating a database of atomic structures, train a forward prediction model. | +| [Forward Model training](https://colab.research.google.com/github/knc6/jarvis-tools-notebooks/blob/master/jarvis-tools-notebooks/atomgpt_forward_example.ipynb) | [![Open in Google Colab]](https://colab.research.google.com/github/knc6/jarvis-tools-notebooks/blob/master/jarvis-tools-notebooks/atomgpt_forward_example.ipynb) | Example of forward model training for exfoliation energy. | +| [Inverse Model training](https://colab.research.google.com/github/knc6/jarvis-tools-notebooks/blob/master/jarvis-tools-notebooks/atomgpt_example.ipynb) | [![Open in Google Colab]](https://colab.research.google.com/github/knc6/jarvis-tools-notebooks/blob/master/jarvis-tools-notebooks/atomgpt_example.ipynb) | Example of installing AtomGPT, inverse model training for 5 sample materials, using the trained model for inference, relaxing structures with ALIGNN-FF, generating a database of atomic structures. | | [HuggingFace model inference](https://colab.research.google.com/github/knc6/jarvis-tools-notebooks/blob/master/jarvis-tools-notebooks/atomgpt_example_huggingface.ipynb) | [![Open in Google Colab]](https://colab.research.google.com/github/knc6/jarvis-tools-notebooks/blob/master/jarvis-tools-notebooks/atomgpt_example_huggingface.ipynb) | AtomGPT Structure Generation/Inference example with a model hosted on Huggingface. |