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README.md

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+---
+annotations_creators:
+- machine-generated
+language:
+- en
+license:
+- other
+multilinguality:
+- monolingual
+size_categories:
+- 100K<n<1M
+task_categories:
+- image-to-text
+- visual-question-answering
+task_ids:
+- visual-question-answering
+---
+
+# RobustRDP-ProcessedTrainData
+
+Processed training data for the paper: *RobustRDP: Advancing Reaction Diagram Parsing via Synthetic-to-Real Data Scaling and Robustness-Oriented Training*.
+
+## Dataset Structure
+
+```
+pretrain_data/
+├── pretrain_downsampled_llm_6w.json   # 60,000 synthetic reaction diagrams
+└── images_pretrain_resized/
+    ├── single_line_resized/           # Single-line chain-style reactions
+    ├── multi_line_resized/            # Multi-line chain-style reactions
+    ├── branch_resized/                # Branching reactions
+    └── cycle_resized/                 # Cyclic reactions
+
+sft_data/
+├── multi_task_sft_downsampled_llm.json # 190,800 multi-task SFT entries
+├── images_train_aug_resized/          # Augmented training images
+└── images_train_resized/              # Original resized training images
+
+dpo_data/
+└── train_downsampled_llm_dpo.json     # 14,169 DPO triplets (chosen/rejected pairs)
+```
+
+## Data Splits
+
+| Split | Entries | Description |
+|-------|---------|-------------|
+| **Pretrain** | 60,000 | Synthetic reaction diagrams generated by LayoutDrivenSynthesizer (4 layout types: single-line, multi-line, branch, cycle) |
+| **SFT** | 190,800 | Multi-task supervised fine-tuning data with 3 task variants: Vanilla Reaction Parsing (VRP), Region-Guided Reaction Parsing (RGRP), Prefix-Perturbed Reaction Parsing (PPRP) |
+| **DPO** | 14,169 | Direct Preference Optimization triplets with chosen (ground-truth) and rejected (model prediction) annotations |
+
+## Data Format
+
+### Pretrain & SFT
+
+Each entry follows the conversational format:
+
+```json
+{
+    "messages": [
+        {"content": "<image>\n...", "role": "user"},
+        {"content": "<rxn><rct>...<mol><cnd>...<txt><prd>...<mol>", "role": "assistant"}
+    ],
+    "images": ["path/to/image.png"]
+}
+```
+
+Annotations use special tokens:
+- `<rxn>`: Start of a reaction
+- `<rct>`: Reactants section
+- `<cnd>`: Conditions section
+- `<prd>`: Products section
+- `<mol>`: Molecule entity
+- `<txt>`: Text entity
+
+### DPO
+
+Each entry contains chosen/rejected pairs:
+
+```json
+{
+    "messages": [{"from": "user", "value": "<image>\n..."}],
+    "chosen": {"from": "assistant", "value": "<rxn>..."},
+    "rejected": {"from": "assistant", "value": "<rxn>..."},
+    "images": ["path/to/image.png"],
+    "overall": {"precision": 0.8, "recall": 0.8, "f1": 0.8},
+    "mol_only": {"precision": 0.9, "recall": 0.9, "f1": 0.9}
+}
+```
+
+## Data Generation
+
+- **Pretrain**: Synthetic data generated by [LayoutDrivenSynthesizer](https://github.com/jaydetang/RobustRDP/tree/main/pretrain_data_process) — renders molecules from PubChem SMILES onto reaction diagrams with 4 layout types.
+- **SFT**: Built from [RxnLabelData](https://huggingface.co/datasets/Jingcz/RxnLabelData) with data augmentation (rotation, distortion, composite) and two auxiliary tasks (RGRP, PPRP). See [SFT data process](https://github.com/jaydetang/RobustRDP/tree/main/sft_data_process).
+- **DPO**: Generated by running the SFT model on training data and filtering cases where model predictions (F1 < 0.8) differ from ground truth. See [DPO data process](https://github.com/jaydetang/RobustRDP/tree/main/dpo_data_process).
+
+## Related Resources
+
+- **Model**: [RobustRDP](https://huggingface.co/Jingcz/RobustRDP)
+- **Code**: [RobustRDP GitHub](https://github.com/jaydetang/RobustRDP)
+- **Annotation Platform**: [RxnLabel](https://github.com/jaydetang/RxnLabel)