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A Framework and Benchmark for Deep Batch Active Learning for Regression

, , , and . Journal of Machine Learning Research, 24 (164): 1--81 (2023)

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A Framework and Benchmark for Deep Batch Active Learning for Regression, , , and . Journal of Machine Learning Research, 24 (164): 1--81 (2023)Transfer learning for chemically accurate interatomic neural network potentials, , , and . Phys. Chem. Chem. Phys., 25 (7): 5383-5396 (2023)Neural-network assisted study of nitrogen atom dynamics on amorphous solid water – II. Diffusion, , and . Mon. Not. R. Astron. Soc., 510 (2): 3063-3070 (2022)Performance of two complementary machine-learned potentials in modelling chemically complex systems, , , , , and . Npj Comput. Mater., (2023)Exploration of transferable and uniformly accurate neural network interatomic potentials using optimal experimental design, and . Machine Learning : Science and Technology, 2 (3): 035009 (2021)Code for: Fast and Sample-Efficient Interatomic Neural Network Potentials for Molecules and Materials Based on Gaussian Moments, , , and . Software, (2021)Related to: V. Zaverkin, D. Holzmüller, I. Steinwart, and J. Kästner, “Fast and Sample-Efficient Interatomic Neural Network Potentials for Molecules and Materials Based on Gaussian Moments,” J. Chem. Theory Comput. 17, 6658–6670 (2021). doi: 10.1021/acs.jctc.1c00527.A Framework and Benchmark for Deep Batch Active Learning for Regression, , , and . J. Mach. Learn. Res., 24 (164): 1–81 (2023)Thermally Averaged Magnetic Anisotropy Tensors via Machine Learning Based on Gaussian Moments, , , , and . J. Chem. Theory Comput., (2022)Transfer learning for chemically accurate interatomic neural network potentials, , , and . Phys. Chem. Chem. Phys., 25 (7): 5383-5396 (2023)Neural-network assisted study of nitrogen atom dynamics on amorphous solid water – II. Diffusion, , and . Mon. Not. R. Astron. Soc., 510 (2): 3063-3070 (2021)