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MODEL_CARD.md

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We release two pretrained checkpoints, both trained on the [Alex-20s](https://huggingface.co/datasets/zdcao/alex-20s) dataset with the same model architecture but different `cfg_drop_prob` settings.
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## CrystalFormer (Multi-task)
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## Multitask
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A unified model for both de novo generation (DNG) and crystal structure prediction (CSP), trained with `cfg_drop_prob=0.5`. The model seamlessly switches between DNG and CSP depending on whether a chemical formula is provided.
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A unified model for both de novo generation (DNG) and crystal structure prediction (CSP), trained with `0 < cfg_drop_prob < 1`. The model seamlessly switches between DNG and CSP depending on whether a chemical formula is provided.
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- **Weights**: [Google Drive](YOUR_LINK) | [Hugging Face](YOUR_LINK)
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- **Weights**: [Google Drive](https://drive.google.com/file/d/1qr-e0C2KrgPhnDOv4sn-FWI0r2pdQ0vk/view?usp=sharing) | [Hugging Face](https://huggingface.co/zdcao/CrystalFormer/resolve/main/alex20s/multi/epoch_044000.pkl)
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## CrystalFormer-CSP
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## CSP-Only
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A dedicated crystal structure prediction model, trained with `cfg_drop_prob=0` (formula conditioning is always enabled). This model is optimized for CSP tasks only.
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- **Weights**: [Google Drive](https://drive.google.com/file/d/1sudBG-3AEm008_BiDE0y_m8AvNlVXzri/view?usp=sharing) | [Hugging Face](YOUR_LINK)
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- **Weights**: [Google Drive](https://drive.google.com/file/d/1sudBG-3AEm008_BiDE0y_m8AvNlVXzri/view?usp=sharing) | [Hugging Face](https://huggingface.co/zdcao/CrystalFormer/resolve/main/alex20s/csp/epoch_046000.pkl)
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## Model Parameters
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## Model Architecture
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Both models share the same architecture:
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Both checkpoints share the same Transformer architecture:
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```python
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params, transformer = make_transformer(
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## Training Dataset
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Alex-20s: contains ~1.7M general inorganic materials curated from the [Alexandria database](https://alexandria.icams.rub.de/), with $E_{hull} < 0.1$ eV/atom and no more than 20 Wyckoff sites in conventional cell. The dataset can be found in the [Hugging Face Datasets](https://huggingface.co/datasets/zdcao/alex-20s).
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**[Alex-20s](https://huggingface.co/datasets/zdcao/alex-20s)**: ~1.7M general inorganic materials curated from the [Alexandria database](https://alexandria.icams.rub.de/), filtered by:
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- Energy above hull: $E_{hull} < 0.1$ eV/atom
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- Structure complexity: no more than 20 Wyckoff sites in the conventional cell
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## Speeds, Sizes, Times
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- Both models contain ~13.8 M parameters
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- It takes 1058 seconds to generate a batch size 29,000 crystal samples on a single A100 GPU, which translates to a generation speed of 37 milliseconds per sample.
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- Both models contain ~13.8M parameters
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- Generating 29,000 crystal samples on a single A100 GPU takes ~1,058 seconds (~37 ms per sample)

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