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README.md
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# EDT-Former: Full Model (Stage 2)
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The full **EDT-Former** model (
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> **Entropy-Guided Dynamic Tokens for Graph-LLM Alignment in Molecular Understanding**
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> Zihao Jing, Qiuhao Zeng, Ruiyi Fang, Yan Sun, Boyu Wang, Pingzhao Hu
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## Model Description
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EDT-Former aligns molecular graphs with a frozen LLM backbone (Llama-3.1-8B-Instruct) via
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- **No LLM backbone fine-tuning** (only the embedding layer and connector are trained) — computationally efficient
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- **Entropy-guided dynamic token selection** preserves both local (substructural) and global molecular features
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# Edit local.env.sh: set BASE_DIR, DATA_DIR, CHECKPOINT_DIR
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source local.env.sh
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# 3. Download model
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from huggingface_hub import snapshot_download
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snapshot_download("zihaojing/
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# 4. Run inference (example: forward reaction prediction)
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bash scripts/qa/mol_forward.sh
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| Setting | Value |
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|---------|-------|
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| LLM backbone | Llama-3.1-8B-Instruct (frozen) |
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| Stage 1 encoder | [zihaojing/
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| Training data | [zihaojing/
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| Epochs | 2 |
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| Learning rate | 1e-4 (cosine) |
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| Batch size | 4 × 8 grad accum = effective 32 |
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| Resource | Link |
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|----------|------|
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| Pretrain Data | [zihaojing/
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| SFT Data | [zihaojing/
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| Encoder (Stage 1) | [zihaojing/
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| Code | [selmiss/DQ-Former](https://github.com/selmiss/DQ-Former) |
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## Citation
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# EDT-Former: Full Model (Stage 2)
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The full **EDT-Former** model (encoder + Llama-3.1-8B-Instruct), as described in the ICLR 2026 paper:
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> **Entropy-Guided Dynamic Tokens for Graph-LLM Alignment in Molecular Understanding**
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> Zihao Jing, Qiuhao Zeng, Ruiyi Fang, Yan Sun, Boyu Wang, Pingzhao Hu
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## Model Description
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EDT-Former aligns molecular graphs with a frozen LLM backbone (Llama-3.1-8B-Instruct) via an entropy-guided dynamic token connector. Key properties:
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- **No LLM backbone fine-tuning** (only the embedding layer and connector are trained) — computationally efficient
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- **Entropy-guided dynamic token selection** preserves both local (substructural) and global molecular features
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# Edit local.env.sh: set BASE_DIR, DATA_DIR, CHECKPOINT_DIR
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source local.env.sh
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# 3. Download the model
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from huggingface_hub import snapshot_download
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snapshot_download("zihaojing/EDT-Former-model", local_dir="checkpoints/edt_former_s2_large/final_model")
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# 4. Run inference (example: forward reaction prediction)
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bash scripts/qa/mol_forward.sh
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| Setting | Value |
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|---------|-------|
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| LLM backbone | Llama-3.1-8B-Instruct (frozen) |
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| Stage 1 encoder | [zihaojing/EDT-Former-encoder](https://huggingface.co/zihaojing/EDT-Former-encoder) |
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| Training data | [zihaojing/EDT-Former-sft-data](https://huggingface.co/datasets/zihaojing/EDT-Former-sft-data) |
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| Epochs | 2 |
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| Learning rate | 1e-4 (cosine) |
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| Batch size | 4 × 8 grad accum = effective 32 |
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| Resource | Link |
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|----------|------|
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| Pretrain Data | [zihaojing/EDT-Former-pretrain-data](https://huggingface.co/datasets/zihaojing/EDT-Former-pretrain-data) |
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| SFT Data | [zihaojing/EDT-Former-sft-data](https://huggingface.co/datasets/zihaojing/EDT-Former-sft-data) |
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| Encoder (Stage 1) | [zihaojing/EDT-Former-encoder](https://huggingface.co/zihaojing/EDT-Former-encoder) |
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| Code | [selmiss/DQ-Former](https://github.com/selmiss/DQ-Former) |
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## Citation
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