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AiiDA-TrainsPot: Towards automated training of neural-network interatomic pot...
<p>Crafting neural-network interatomic potentials (NNIPs) remains a complex task, demanding specialized expertise in both machine learning and electronic-structure... -
Automated training of neural-network interatomic potentials
<p>Neural-network interatomic potentials (NNIPs) have transformed atomistic simulations, by enabling molecular dynamics simulations with near <em>ab... -
Single-model uncertainty quantification in neural network potentials does not...
Neural networks (NNs) often assign high confidence to their predictions, even for points far out-of-distribution, making uncertainty quantification (UQ) a challenge. When they... -
Single-model uncertainty quantification in neural network potentials does not...
Neural networks (NNs) often assign high confidence to their predictions, even for points far out-of-distribution, making uncertainty quantification (UQ) a challenge. When they...
