Link Colab examples and Python 3.12 support
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README.md
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## Use
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Install the [GRASP code repository](https://github.com/caithmac/GRASP) in Python 3.10, then:
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```python
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from grasp import GRASPEncoder
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print(embeddings.shape) # (2, 768)
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```
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This returns the final encoder-layer CLS state. The encoder does not output experimental property predictions by itself. The paper's primary OpenADMET protocol learns a layer mixture, atom-attention pooler, and endpoint head; the repository provides full, LoRA, and frozen fine-tuning modes for new labeled datasets.
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## Model details and evaluation
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## Use
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Install the [GRASP code repository](https://github.com/caithmac/GRASP) in Python 3.10–3.12, then:
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```python
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from grasp import GRASPEncoder
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print(embeddings.shape) # (2, 768)
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```
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This returns the final encoder-layer CLS state. The encoder does not output experimental property predictions by itself. The paper's primary OpenADMET protocol learns a layer mixture, atom-attention pooler, and endpoint head; the repository provides full, LoRA, and frozen fine-tuning modes for new labeled datasets.
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For a browser-based start, open the [embedding notebook in Colab](https://colab.research.google.com/github/caithmac/GRASP/blob/main/notebooks/01_embeddings.ipynb) or the [fine-tuning notebook](https://colab.research.google.com/github/caithmac/GRASP/blob/main/notebooks/02_finetune.ipynb).
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## Model details and evaluation
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