2020年2月18日 · We here supply a diverse benchmark spectroscopy dataset of 61,489 molecules extracted from organic crystals in the Cambridge Structural Database (CSD), denoted OE62. Molecular equilibrium geometries are reported at the Perdew-Burke-Ernzerhof (PBE) level of density functional theory (DFT) including van der Waals corrections for all 62 k molecules.

2020年2月18日 · We here supply a diverse benchmark spectroscopy dataset of 61,489 molecules extracted from organic crystals in the Cambridge Structural Database (CSD), denoted OE62. Molecular equilibrium...

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In this code base we only look at using the dataset OE62 with target features of small HOMO-LUMO gap, large LUMO and high HOMO. We provide all the neccesary code to run the generative model and all necessary filtering models and routines.

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2023年2月20日 · 近日，来自英国华威大学（University of Warwick）和德国莱比锡大学（Universität Leipzig）的研究人员使用一种人工智能算法来创造新分子。 该算法能够通过在计算机上逐个原子地构建，来快速设计出数百万个以前未发现的分子。 研究人员通过将预测分子三维构象的生成式深度学习模型与将这些作为输入并预测其电子结构的监督深度学习模型相结合来预测具有（帕累托）最优特性的分子。 （多个）分子特性的优化是通过筛选新生成的分子以获得所需 …

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Download scientific diagram | Chemical space spanned by OE62. (a) Molecular size distributions (including hydrogen atoms) for the OE62 dataset and its 31 k and 5 k subsets. (b) Distribution of...