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08/17/2023
Accurate machine learning force fields via experimental and simulation data fusion
Machine Learning (ML)-based force fields are attracting ever-increasing ...
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12/15/2022
Scalable Bayesian Uncertainty Quantification for Neural Network Potentials: Promise and Pitfalls
Neural network (NN) potentials promise highly accurate molecular dynamic...
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06/02/2021
Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting
In molecular dynamics (MD), neural network (NN) potentials trained botto...
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02/17/2021