深度学习与薛定谔方程

Feb, 2017

Deep learning and the Schrödinger equation

K. Mills, M. Spanner, I. Tamblyn

TL;DR使用深度卷积神经网络预测四类二维电势约束下电子的能量，实验结果表明，模型在预测基态能量上可以达到化学精度水平，并探究了模型在预测其他物理量（如动能、第一激发态能量）表现的情况。

Abstract

We have trained a deep (convolutional) neural network to predict the ground-state energy of an electron in four classes of confining two-dimensional electrostatic potentials. On randomly generated potentials, for