Gómez-Bombarelli, Rafael
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Year of Publication:2023
Machine-learning-accelerated simulations enable heuristic-free surface reconstruction
arXiv:2305.07251,2023
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Year of Publication:2023
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Year of Publication:2023
A Model Ensemble Approach Enables Data-Driven Property Prediction for Chemically Deconstructable Thermosets in the Low Data Regime
ChemRxiv,2023
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Year of Publication:2023
Single-model uncertainty quantification in neural network potentials does not consistently outperform model ensembles
arXiv:2305.01754,2023