IR-NMR multimodal computational spectra dataset for 177K patent-extracted organic molecules
Abstract The construction of predictive models in molecular science increasingly relies on large, high-quality datasets. Synthetic data generation is becoming a foundational strategy for advancing model accuracy and enabling fast discovery workflows. To support the development of structure elucidati...
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| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2025-08-01
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| Series: | Scientific Data |
| Online Access: | https://doi.org/10.1038/s41597-025-05729-8 |
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