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Arghya Bhowmik

Transition1x -- a Dataset for Building Generalizable Reactive Machine Learning Potentials

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Jul 25, 2022
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NeuralNEB -- Neural Networks can find Reaction Paths Fast

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Jul 21, 2022
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Graph neural networks for fast electron density estimation of molecules, liquids, and solids

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Dec 01, 2021
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Calibrated Uncertainty for Molecular Property Prediction using Ensembles of Message Passing Neural Networks

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Jul 13, 2021
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DeepDFT: Neural Message Passing Network for Accurate Charge Density Prediction

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Nov 04, 2020
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