Prediction of good reaction coordinates and future evolution of MD trajectories using Regularized Sparse Autoencoders: A novel deep learning approach
利用正则化稀疏自编码器识别反应坐标并预测分子动力学轨迹
Identifying reaction coordinates(RCs) is an active area of research, given the crucial role RCs play in determining the progress of a chemical reaction. The choice of the reaction coordinate is often based on heuristic knowledge. However, an essential criterion for the choice is that the coordinate should capture both the reactant and product states unequivocally. Also, the coordinate should be the slowest one so that all the other degrees of freedom can easily equilibrate…