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2020 – today
- 2023
[i5]Jonas Busk, Mikkel N. Schmidt, Ole Winther, Tejs Vegge, Peter Bjørn Jørgensen:
Graph Neural Network Interatomic Potential Ensembles with Calibrated Aleatoric and Epistemic Uncertainty on Energy and Forces. CoRR abs/2305.16325 (2023)- 2022
- [j4]Surajit Nandi
, Jonas Busk, Peter Bjørn Jørgensen, Tejs Vegge, Arghya Bhowmik:
Cheap Turns Superior: A Linear Regression-Based Correction Method to Reaction Energy from the DFT. J. Chem. Inf. Model. 62(19): 4727-4735 (2022) - [j3]Jonas Busk, Peter Bjørn Jørgensen, Arghya Bhowmik, Mikkel N. Schmidt, Ole Winther, Tejs Vegge:
Calibrated uncertainty for molecular property prediction using ensembles of message passing neural networks. Mach. Learn. Sci. Technol. 3(1): 15012 (2022) - [j2]Mathias Schreiner, Arghya Bhowmik, Tejs Vegge, Peter Bjørn Jørgensen, Ole Winther:
NeuralNEB - neural networks can find reaction paths fast. Mach. Learn. Sci. Technol. 3(4): 45022 (2022) - [i4]Mathias Schreiner, Arghya Bhowmik, Tejs Vegge, Ole Winther:
NeuralNEB - Neural Networks can find Reaction Paths Fast. CoRR abs/2207.09971 (2022) - [i3]Mathias Schreiner, Arghya Bhowmik, Tejs Vegge, Jonas Busk, Ole Winther:
Transition1x - a Dataset for Building Generalizable Reactive Machine Learning Potentials. CoRR abs/2207.12858 (2022) - 2021
- [j1]Aleksei V. Ivanov, Elvar Örn Jónsson, Tejs Vegge, Hannes Jónsson:
Direct energy minimization based on exponential transformation in density functional calculations of finite and extended systems. Comput. Phys. Commun. 267: 108047 (2021) - [i2]Jonas Busk, Peter Bjørn Jørgensen, Arghya Bhowmik, Mikkel N. Schmidt, Ole Winther, Tejs Vegge:
Calibrated Uncertainty for Molecular Property Prediction using Ensembles of Message Passing Neural Networks. CoRR abs/2107.06068 (2021) - 2020
- [i1]Christopher Rose, Andrew J. Medford, C. Franklin Goldsmith, Tejs Vegge, Joshua Weitz, Andrew A. Peterson:
Population Susceptibility Variation and Its Effect on Contagion Dynamics. CoRR abs/2009.09150 (2020)
Coauthor Index
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