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Browse files- Update README.md (f5c730c3315e32e7748b5da541674441c7492706)
README.md
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- split: test
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path: data/test-*
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---
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- split: test
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path: data/test-*
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---
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# Dataset Card for ChemQA
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Introducing ChemQA: a Multimodal Question-and-Answering Dataset on Chemistry Reasoning. This work is inspired by IsoBench[1] and ChemLLMBench[2].
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## Content
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There are 5 QA Tasks in total:
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* Counting Numbers of Carbons and Hydrogens in Organic Molecules: adapted from the 600 PubChem molecules created from [2], evenly divided into validation and evaluation datasets.
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* Calculating Molecular Weights in Organic Molecules: adapted from the 600 PubChem molecules created from [2], evenly divided into validation and evaluation datasets.
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* Name Conversion: From SMILES to IUPAC: adapted from the 600 PubChem molecules created from [2], evenly divided into validation and evaluation datasets.
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* Molecule Captioning and Editing: inspired by [2], adapted from dataset provided in [3], following the same training, validation and evaluation splits.
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* Retro-synthesis Planning: inspired by [2], adapted from dataset provided in [4], following the same training, validation and evaluation splits.
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## Load the Dataset
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```python
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from datasets import load_dataset
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dataset_train = load_dataset('shangzhu/ChemQA', split='train')
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dataset_valid = load_dataset('shangzhu/ChemQA', split='valid')
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dataset_test = load_dataset('shangzhu/ChemQA', split='test')
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```
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## Reference
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[1] Fu, D., Khalighinejad, G., Liu, O., Dhingra, B., Yogatama, D., Jia, R., & Neiswanger, W. (2024). IsoBench: Benchmarking Multimodal Foundation Models on Isomorphic Representations.
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[2] Guo, T., Guo, kehan, Nan, B., Liang, Z., Guo, Z., Chawla, N., Wiest, O., & Zhang, X. (2023). What can Large Language Models do in chemistry? A comprehensive benchmark on eight tasks. Advances in Neural Information Processing Systems (Vol. 36, pp. 59662–59688).
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[3] Edwards, C., Lai, T., Ros, K., Honke, G., Cho, K., & Ji, H. (2022). Translation between Molecules and Natural Language. Proceedings of the 2022 Conference on Empirical Methods in Natural Language Processing, 375–413.
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[4] Irwin, R., Dimitriadis, S., He, J., & Bjerrum, E. J. (2022). Chemformer: a pre-trained transformer for computational chemistry. Machine Learning: Science and Technology, 3(1), 15022.
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## Citation
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```BibTeX
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@misc{chemQA2024,
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title={ChemQA: a Multimodal Question-and-Answering Dataset on Chemistry Reasoning},
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author={Shang Zhu and Xuefeng Liu and Ghazal Khalighinejad},
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year={2024},
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publisher={Hugging Face},
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howpublished={\url{https://huggingface.co/datasets/shangzhu/ChemQA}},
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}
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```
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## Contact
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shangzhu@umich.edu
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