ChemFluor
收藏DataCite Commons2025-05-01 更新2024-08-17 收录
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https://figshare.com/articles/ChemFluor/12110619/1
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资源简介：
We establish a machine learning-based method to predict emission/absorption wavelength and PLQY of organic fluorescent materials.A platform has been establised for experimenters to use, as well as used for potential high-throughput screening.<br>The ChemFluor.zip is the platform based on python, which contain trained models, can be used for the prediction directly.Fingerprints_for_prediction.zip is the fingerprints used in our work.Materials_Real-World_Problem.zip is the molecules collected from recent published work and TD-DFT benchmark studies, which can be seen as real world problem. The molecules are stored in the form of SMILES.<br>Alldata_SMILES.xlsx contains all the molecules in our dataset as well as the references. <br>
提供机构：
figshare
创建时间：
2020-04-10
