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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 . J. Mach. Learn. Res., 24 (164): 1–81 (2023)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.Transfer learning for chemically accurate interatomic neural network potentials, , , and . Physical chemistry, chemical physics, 25 (7): 5383-5396 (2023)Thermally Averaged Magnetic Anisotropy Tensors via Machine Learning Based on Gaussian Moments, , , , and . J. Chem. Theory Comput., (2022)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)Predicting properties of periodic systems from cluster data : A case study of liquid water, , , and . The journal of chemical physics, 156 (11): 114103 (2022)Data for: Performance of two complementary machine-learned potentials in modelling chemically complex systems, , , , , and . Dataset, (2023)Related to: Performance of two complementary machine-learned potentials in modelling chemically complex systems. npj. Comp. Mat.Gaussian Moments as Physically Inspired Molecular Descriptors for Accurate and Scalable Machine Learning Potentials, and . Journal of Chemical Theory and Computation, 16 (8): 5410-5421 (2020)Binding energies and sticking coefficients of H2 on crystalline and amorphous CO ice, , , and . Astronomy & Astrophysics, (2021)Transfer learning for chemically accurate interatomic neural network potentials, , , and . Phys. Chem. Chem. Phys., 25 (7): 5383-5396 (2023)