查看更多>>摘要:By a News Reporter-Staff News Editor at Robotics & Machine Learning Daily News Daily News-Investigators publish new report on Ma chine Learning. According to news reporting originating in Beijing, People's Rep ublic of China, by NewsRx journalists, research stated, "Nonlinear optical (NLO) materials are of great importance in modern optics and industry because of thei r intrinsic capability of wavelength conversion. Bandgap is a key property of NL O crystals." Financial supporters for this research include National Natural Science Foundati on of China (NSFC), National Natural Science Foundation of China (NSFC), Natural Science Foundation of Zhejiang Province, Beijing Normal University Startup. The news reporters obtained a quote from the research from Beijing Normal Univer sity, "In recent years, machine learning (ML) has become a powerful tool to pred ict the bandgaps of compounds before synthesis. However, the shortage of availab le experimental data of NLO crystals poses a significant challenge for the explo ration of new NLO materials using ML. In this work, we proposed a new multi-fide lity ML approach based on the multilevel descriptors developed by us (Z.-Y. Zhan g, X. Liu, L. Shen, L. Chen and W.-H. Fang, J. Phys. Chem. C, 2021, 125, 25175-2 5188) and the gradient boosting regression tree algorithm. The calculated and ex perimental bandgaps of NLO crystals were collected as the low- and high-fidelity labels, respectively. The experimental values were predicted based on chemical compositions of crystals without prior knowledge about crystal structures. The m ulti-fidelity ML model overcame the performance of single-fidelity predictor. Fu rthermore, it was observed that less accurate predictions on the low-fidelity la bel may result in more accurate prediction on the high-fidelity label, at least in the present case. Using the multi-fidelity ML model with the best performance in this work, the mean absolute error on the test set of experimental bandgaps was 0.293 eV, which is smaller than that using the single-fidelity model (0.355 eV). It is far from perfect but accurate enough as an effective computational to ol in the first step to discover novel NLO materials."