Machine learning scheme for fast extracting important chemical information

来源 :1st International Conference on Computational Design and Sim | 被引量 : 0次 | 上传用户：figo0204

【摘要】

：

　　The new method for the prediction of the energies of different crystal structures was developed.It is a combination of artificial neural network and our new

【作者】

：

PavelDolgirev;IvanKruglov;

【机构】

：

MIPT, Russia

【出处】

：

1st International Conference on Computational Design and Sim

【发表日期】

：

2015年期

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　　The new method for the prediction of the energies of different crystal structures was developed.It is a combination of artificial neural network and our new approach for the potential reconstruction.The potential reconstruction method is simple and cheap and gives a lot of important information about interactions in crystals.This method can speed up evolutionary algorithm USPEX in dozens of times.

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Machine learning scheme for fast extracting important chemical information

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