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07/25/2022
Transition1x – a Dataset for Building Generalizable Reactive Machine Learning Potentials
Machine Learning (ML) models have, in contrast to their usefulness in mo...
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07/20/2022
NeuralNEB – Neural Networks can find Reaction Paths Fast
Quantum mechanical methods like Density Functional Theory (DFT) are used...
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12/01/2021
Graph neural networks for fast electron density estimation of molecules, liquids, and solids
Electron density ρ(r⃗) is the fundamental variable in the calculation of...
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07/13/2021
Calibrated Uncertainty for Molecular Property Prediction using Ensembles of Message Passing Neural Networks
Data-driven methods based on machine learning have the potential to acce...
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11/04/2020