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02/19/2023
Gradient-based Wang-Landau Algorithm: A Novel Sampler for Output Distribution of Neural Networks over the Input Space
The output distribution of a neural network (NN) over the entire input s...
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09/09/2021
Performance Analysis of CP2K Code for Ab Initio Molecular Dynamics
Using a realistic molecular catalyst system, we conduct scaling studies ...
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09/07/2019
A greedy constructive algorithm for the optimization of neural network architectures
In this work we propose a new method to optimize the architecture of an ...
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11/15/2018