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HOAX: A Hyperparameter Optimization Algorithm Explorer for Neural Networks
Our results show that this automated toolkit not only facilitate a straightforward way to perform the hyperparameter optimization but also the resulting neural networks-based generated PESs are in reasonable agreement with the ab initio-based PESs.
Machine learning enables long time scale molecular photodynamics simulations
Photo-induced processes are fundamental in nature, but accurate simulations are seriously limited by the cost of the underlying quantum chemical calculations, hampering their application for long time scales.
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