Machine Learning Prediction of Quantum Yields and Wavelengths of Aggregation-Induced Emission Molecules
Abstract
:1. Introduction
2. Materials and Methods
3. Result and Discussions
3.1. Prediction of Quantum Yields in the Aggregated and Monomeric States
3.2. Prediction of the Quantum Yield Difference between the Aggregated and Monomeric States
3.3. Prediction of Emission Wavelengths and Absorption Wavelengths
4. Conclusions
Supplementary Materials
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Conflicts of Interest
References
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Descriptors | Φagg | Φmono | Φagg-Φmono | λabs | λem_agg | λem_mono | ||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|
AUC | ACC | AUC | ACC | AUC | ACC | r | MRE/% | r | MRE/% | r | MRE/% | |
MACCS | 0.73 | 0.9 | 0.87 | 0.77 | 0.88 | 0.81 | 0.81 | 7.62 | 0.84 | 5.87 | 0.86 | 7.15 |
Morgan | 0.82 | 0.82 | 0.86 | 0.84 | 0.83 | 0.81 | 0.85 | 7.02 | 0.76 | 6.82 | 0.83 | 7.56 |
Atomp | 0.74 | 0.86 | 0.71 | 0.87 | 0.82 | 0.79 | 0.70 | 8.38 | 0.77 | 7.57 | 0.70 | 10.0 |
Pubchem | 0.92 | 0.97 | 0.60 | 0.56 | 0.89 | 0.80 | 0.75 | 8.59 | 0.80 | 7.21 | 0.83 | 9.80 |
Substructure | 0.90 | 0.94 | 0.81 | 0.72 | 0.94 | 0.85 | 0.73 | 7.34 | 0.82 | 6.72 | 0.83 | 8.25 |
Estate | 0.88 | 0.91 | 0.81 | 0.81 | 0.86 | 0.78 | 0.69 | 7.58 | 0.79 | 7.15 | 0.84 | 7.81 |
CDK | 0.82 | 0.93 | 0.91 | 0.87 | 0.84 | 0.83 | 0.82 | 6.55 | 0.81 | 5.96 | 0.82 | 7.96 |
CDKex | 0.82 | 0.93 | 0.92 | 0.84 | 0.83 | 0.80 | 0.80 | 6.84 | 0.81 | 6.98 | 0.78 | 8.79 |
SubstructureCount | 0.92 | 0.93 | 0.87 | 0.84 | 0.90 | 0.89 | 0.75 | 9.00 | 0.83 | 6.91 | 0.82 | 8.03 |
Atompair2DCount | 0.79 | 0.93 | 0.84 | 0.72 | 0.84 | 0.80 | 0.74 | 8.18 | 0.80 | 8.10 | 0.79 | 8.89 |
CDKgraphonly | 0.82 | 0.91 | 0.85 | 0.71 | 0.82 | 0.73 | 0.72 | 9.50 | 0.80 | 6.76 | 0.73 | 10.2 |
KlekotaRoth | 0.88 | 0.95 | 0.86 | 0.79 | 0.94 | 0.90 | 0.72 | 8.66 | 0.83 | 7.20 | 0.84 | 8.37 |
KlekotaRothCount | 0.90 | 0.94 | 0.82 | 0.78 | 0.93 | 0.87 | 0.76 | 7.91 | 0.82 | 7.00 | 0.84 | 7.95 |
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Bi, H.; Jiang, J.; Chen, J.; Kuang, X.; Zhang, J. Machine Learning Prediction of Quantum Yields and Wavelengths of Aggregation-Induced Emission Molecules. Materials 2024, 17, 1664. https://doi.org/10.3390/ma17071664
Bi H, Jiang J, Chen J, Kuang X, Zhang J. Machine Learning Prediction of Quantum Yields and Wavelengths of Aggregation-Induced Emission Molecules. Materials. 2024; 17(7):1664. https://doi.org/10.3390/ma17071664
Chicago/Turabian StyleBi, Hele, Jiale Jiang, Junzhao Chen, Xiaojun Kuang, and Jinxiao Zhang. 2024. "Machine Learning Prediction of Quantum Yields and Wavelengths of Aggregation-Induced Emission Molecules" Materials 17, no. 7: 1664. https://doi.org/10.3390/ma17071664