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physics.comp-ph2019★ 2 cited
A Deep Learning Model for Atomic Structures Prediction Using X-ray Absorption Spectroscopic Data
Liang Li, Mindren Lu, Maria K. Y. Chan
A deep neural network (DNN) model consisting of two hidden layers was proposed for predicting the immediate environments of specific atoms based on X-ray absorption near-edge spect…
physics.comp-ph2018
Comparing optimization strategies for force field parameterization
Fatih G. Sen, Badri Narayanan, Jeffrey Larson +7
Classical molecular dynamics (MD) simulations enable modeling of materials and examination of microscopic details that are not accessible experimentally. The predictive capability…