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--- |
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dataset_info: |
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features: |
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- name: id |
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dtype: int64 |
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- name: molecules |
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struct: |
|
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- name: selfies |
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sequence: string |
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- name: smiles |
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sequence: string |
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- name: messages |
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list: |
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- name: content |
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dtype: string |
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|
- name: role |
|
|
dtype: string |
|
|
- name: ground_truth |
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|
dtype: string |
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|
splits: |
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|
- name: train |
|
|
num_bytes: 72083085 |
|
|
num_examples: 70988 |
|
|
- name: dev |
|
|
num_bytes: 7822847 |
|
|
num_examples: 7694 |
|
|
- name: test |
|
|
num_bytes: 7964807 |
|
|
num_examples: 7793 |
|
|
download_size: 13186858 |
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dataset_size: 87870739 |
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configs: |
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- config_name: default |
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data_files: |
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|
- split: train |
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|
path: data/train-* |
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- split: dev |
|
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path: data/dev-* |
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- split: test |
|
|
path: data/test-* |
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|
--- |
|
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|
Reaction Condition Prediction Dataset (Solvent Prediction) |
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- molecule representation format: 1D SMILES |
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- will further encode into 2D graph features |
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For Detail, refer to *PRESTO: Progressive Pretraining Enhances Synthetic Chemistry Outcomes*: https://arxiv.org/pdf/2406.13193 |
