abstract

The use of neural networks (NNs) to predict an outcome or the output results as a function of a set of input parameters has been gaining wider acceptance with the advance in computer technology as well as with an increased awareness of the potential of NNs. A neural network is first trained to learn the underlying functional relationship between the output and the input parameters by providing it with a large number of data points, where each data point corresponds to a set of output and input parameters. Sumpter and Noid demonstrated the use of NNs to map the vibrational motion derived from the vibrational spectra onto a PES with relatively high accuracy. In another application, Sumpter et al. trained an NN to learn the relation between the phasespace points along a trajectory and the mode energies for stretching, torsion, and bending vibrations of H2O2. Likewise, Nami et al. demonstrated the use of NNs to determine the TiO2 deposition rates in a chemical vapor deposition (CVD) process from the knowledge of a range of deposition conditions. In view of the success achieved in obtaining interpolated values of the PESs for multiatomic systems using an NN trained by the ab initio energy values for a large number of configurations, it is reasonable to ask whether we can successfully compute the results of an MD trajectory for a chemical reaction using an NN trained by the data obtained by previous MD simulations. If this can be done successfully, it becomes possible to execute a small number of trajectories, M, and then utilize the results of these trajectories as a database to train an NN to predict the final results of a very large number of trajectories N, where N >> M, that can be used to increase the statistical accuracy of the MD calculations and to further explore the dependence of the trajectory results upon a wide variety of variables without actually having to perform any further numerical integrations. In effect, the NN replaces the computationally laborious numerical integrations.