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11/25/2020
Rapid Exploration of Optimization Strategies on Advanced Architectures using TestSNAP and LAMMPS
The exascale race is at an end with the announcement of the Aurora and F...
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10/10/2020
Accelerating Finite-temperature Kohn-Sham Density Functional Theory with Deep Neural Networks
We present a numerical modeling workflow based on machine learning (ML) ...
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06/09/2020
Simple and efficient algorithms for training machine learning potentials to force data
Abstract Machine learning models, trained on data from ab initio quantum...
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05/30/2020