Publications, see
All Free Open Access
Just Online Publications (2025):
K Boonpalit, N. Artrith*, 鈥淢echanistic Insights into the Oxygen Evolution Reaction on Nickel-Doped Barium Titanate via Machine Learning-Accelerated Simulations鈥 arXiv preprint 2412.15452 (2025):
In Won Yeu, Annika Stuke, Jon L贸pez-Zorrilla, James M Stevenson, David R Reichman, Richard A Friesner, Alexander Urban, N. Artrith*, 鈥淪calable Training of Neural Network Potentials for Complex Interfaces Through Data Augmentation鈥 arXiv preprint arXiv:2412.05773 (2025)
J He, S Qi, H Wang, J Ma, N. Artrith*, 鈥淗ighly Antioxidative Lithium Salt Enables High-Voltage Ether Electrolyte for Lithium Metal Battery鈥 ACS Applied Energy Materials 8 , 343鈥354 (2025):
An Niza El Aisnadaa, Kajjana Boonpalit, Robin van der Kruit, Koen M Draijer, Jon Lopez-Zorrilla, Masahiro Miyauchi, Akira Yamaguchi, N. Artrith* 鈥淐ost-Effective Strategy of Enhancing Machine Learning Potentials by Transfer Learning from a Multicomponent Data Set on 忙net-PyTorch鈥, The Journal of Physical Chemistry C 129, 658鈥669 (2025):
R Jacobs, D Morgan, S Attarian, J Meng, C Shen, Z Wu, C Xie, JH Yang, N. Artrith, et al, 鈥淎 Practical Guide to Machine Learning Interatomic Potentials鈥揝tatus and Future鈥 Current opinion in solid state materials science 35, 101214 (2025) :
Selected Publications (2024):
C Cao, MR Carbone, C Komurcuoglu, S Jagriti S., K Sun, H Guo, N. Artrith, et al, 鈥淎tomic Insights into the Oxidative Degradation Mechanisms of Sulfide Solid Electrolytes鈥 Cell Reports Physical Science, 5, 101909 (2024):
Hendrik P Rodenburg, Florian Stainer, Koen M Draijer, Hailan Ni, Jonas Spychala, N. Artrith, H Martin R Wilkening, Peter Ngene, 鈥淪uperprotonic Conductivity in Hexagonal and Tetragonal Cesium Hydroxide Hydrate鈥, Advanced Functional Materials, 2412219 (2024):
Marta Perx茅s, Christopher R O'Connor, Koen M Draijer, Nienke L Visser, N. Artrith, Christian Reece, Petra de Jongh, Jessi ES van der Hoeven, 鈥淚n Situ Analysis of Gas Dependent Redistribution Kinetics in Bimetallic Au-Pd Nanoparticles鈥, Journal of Materials Chemistry A 12, 32760 (2024) :
Selected Publications (2023):
J Lopez-Zorrilla, XM Aretxabaleta, IW Yeu, I Etxebarria, H Manzano, N. Artrith* 鈥溍et-PyTorch: a GPU-supported implementation for machine learning atomic potentials training鈥 J. Chem. Phys. 158, 164105 (2025):
H Guo, MR Carbone, C Cao, N. Artrith*, et al, 鈥淪imulated sulfur K-edge X-ray absorption spectroscopy database of lithium thiophosphate solid electrolytes鈥 Nature Scientific Data 10 , 349 (2023):
AS Johnson, D Perez-Salinas, KM Siddiqui, S Kim, S Choi, K Volckaert, N. Artrith, et al, 鈥淯ltrafast X-ray imaging of the light-induced phase transition in VO2鈥 Nature Physics , 19, 215鈥220 (2023).
HP Rodenburg, A Mutschke, L Ngamwongwan, V Gulino, V Kyriakou, N. Artrith, P. Ngene 鈥淢ixed hydride-electronic conductivity in Rb2CaH4 and Cs2CaH4鈥 Solid state ionics 403, 116384 (2023):
L Kong, J Li, L Sun, H Yang, H Hao, C Chen, N Artrith, JAG Torres, Z Lu, N. Artrith, et al, 鈥淥vercoming the size limit of first principles molecular dynamics simulations with an in-distribution substructure embedding active learner鈥
arXiv preprint 2311.08177 (2023) :
V Gharakhanyan, M Aalto, A Alsoulah, N. Artrith, A Urban, 鈥淐onstructing and Compressing Global Moment Descriptors from Local Atomic Environments鈥 arXiv preprint 2310.05386:
Selected Publications (2022):
N. Artrith*, J.A. Garrido Torres, A. Urban and M.S. Hybertsen*, "Data-driven approach to parameterize SCAN+U for an accurate description of 3d transition metal oxide thermochemistry", Phys. Rev. Materials, 6, 035003 (2022): ; Preprint:
S.R. Denny, Z. Lin, W.N. Porter, N. Artrith*, and J.G. Chen*, "Machine Learning Prediction and Experimental Verification of Pt-Modified Nitride Catalysts for Ethanol Reforming with Reduced Precious Metal Loading" Applied Catalysis B: Environmental (IF = 19.503), 312, 121380 (2022):
Selected Publications 2021:
N. Artrith*, K.T. Butler, F.X. Coudert, S. Han, O. Isayev, A. Jain, and A. Walsh, "Best practices in machine learning for chemistry", Nature Chemistry, 13, 505鈥508 (2021):
J.A. Garrido Torres, V. Gharakhanyan, N. Artrith, T.H. Eegholm, A. Urban, Augmenting Zero-Kelvin Quantum Mechanics with Machine Learning for the Prediction of Chemical Reactions at High Temperatures, Nature Communications 12 (1), 1-9 (2021):
M.S. Chen, T. Morawietz, H. Mori, T.E. Markland*, and N. Artrith*, "AENET-LAMMPS and AENET-TINKER: Interfaces for Accurate and Efficient Molecular Dynamics Simulations with Machine Learning Potentials", J. Chem. Phys. 155, 074801 (2021): ; Preprint
A.M. Miksch, T. Morawietz, J. K盲stner, A. Urban, and N. Artrith*,
Mach. Learn.: Sci. Technol. 2, 031001 (2021):
H. Guo, Q. Wang, A. Stuke, A. Urban, and N. Artrith*,
"Accelerated Atomistic Modeling of Solid-State Battery Materials with Machine Learning",
Frontiers in Energy Research, 9, 695902 (2021):