A dataset of 1.2 million molecules with DFT-level quantum chemical annotations for molecular representation learning.
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| Title: | A dataset of 1.2 million molecules with DFT-level quantum chemical annotations for molecular representation learning. |
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| Authors: | Wang, Haoyu1,2,3,4 (AUTHOR), Zhang, Ziyan1,2,3,4 (AUTHOR), Gong, Haipeng1,2,3,4 (AUTHOR) hgong@tsinghua.edu.cn |
| Source: | Communications Chemistry. 5/26/2026, Vol. 9 Issue 1, p1-12. 12p. |
| Database: | Academic Search Ultimate |
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| ISSN: | 23993669 |
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| DOI: | 10.1038/s42004-026-02076-6 |
