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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.
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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  Data: A dataset of 1.2 million molecules with DFT-level quantum chemical annotations for molecular representation learning.
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  Data: <searchLink fieldCode="AR" term="%22Wang%2C+Haoyu%22">Wang, Haoyu</searchLink><relatesTo>1,2,3,4</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Zhang%2C+Ziyan%22">Zhang, Ziyan</searchLink><relatesTo>1,2,3,4</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Gong%2C+Haipeng%22">Gong, Haipeng</searchLink><relatesTo>1,2,3,4</relatesTo> (AUTHOR)<i> hgong@tsinghua.edu.cn</i>
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  Data: <searchLink fieldCode="JN" term="%22Communications+Chemistry%22">Communications Chemistry</searchLink>. 5/26/2026, Vol. 9 Issue 1, p1-12. 12p.
PLink https://search.ebscohost.com/login.aspx?direct=true&site=eds-live&db=asn&AN=196241053
RecordInfo BibRecord:
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      – Type: doi
        Value: 10.1038/s42004-026-02076-6
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      – Code: eng
        Text: English
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      – TitleFull: A dataset of 1.2 million molecules with DFT-level quantum chemical annotations for molecular representation learning.
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            NameFull: Wang, Haoyu
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            NameFull: Zhang, Ziyan
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              Text: 5/26/2026
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              Y: 2026
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