Author Correction: Gas permeability, diffusivity, and solubility in polymers: simulation-experiment data fusion and multi-task machine learning by Brandon K. Phan, Kuan-Hsuan Shen, Rishi Gurnani, Huan Tran, Ryan Lively, Rampi Ramprasad

“…npj Computational Materials…”
Get full text

Accelerating phase field simulations through a hybrid adaptive Fourier neural operator with U-net backbone by Christophe Bonneville, Nathan Bieberdorf, Arun Hegde, Mark Asta, Habib N. Najm, Laurent Capolungo, Cosmin Safta

“…npj Computational Materials…”
Get full text

Automated identification of bulk structures, two-dimensional materials, and interfaces using symmetry-based clustering by Thea Denell, Lauri Himanen, Markus Scheidgen, Claudia Draxl

“…npj Computational Materials…”
Get full text

Active oversight and quality control in standard Bayesian optimization for autonomous experiments by Sumner B. Harris, Rama Vasudevan, Yongtao Liu

“…npj Computational Materials…”
Get full text

Accelerating materials property prediction via a hybrid Transformer Graph framework that leverages four body interactions by Mohammad Madani, Valentina Lacivita, Yongwoo Shin, Anna Tarakanova

“…npj Computational Materials…”
Get full text

Building up accurate atomistic models of biofunctionalized magnetite nanoparticles from first-principles calculations by Paulo Siani, Enrico Bianchetti, Cristiana Di Valentin

“…npj Computational Materials…”
Get full text

Effect of Hubbard U-corrections on the electronic and magnetic properties of 2D materials: a high-throughput study by Sahar Pakdel, Thomas Olsen, Kristian S. Thygesen

“…npj Computational Materials…”
Get full text

Feature engineering descriptors, transforms, and machine learning for grain boundaries and variable-sized atom clusters by C. Braxton Owens, Nithin Mathew, Tyce W. Olaveson, Jacob P. Tavenner, Edward M. Kober, Garritt J. Tucker, Gus L. W. Hart, Eric R. Homer

“…npj Computational Materials…”
Get full text

Accelerating charge estimation in molecular dynamics simulations using physics-informed neural networks: corrosion applications by Aditya Venkatraman, Mark A. Wilson, David Montes de Oca Zapiain

“…npj Computational Materials…”
Get full text

ChIMES Carbon 2.0: A transferable machine-learned interatomic model harnessing multifidelity training data by Rebecca K. Lindsey, Sorin Bastea, Sebastien Hamel, Yanjun Lyu, Nir Goldman, Vincenzo Lordi

“…npj Computational Materials…”
Get full text

Excitons in nonlinear optical responses: shift current in MoS2 and GeS monolayers by J. J. Esteve-Paredes, M. A. García-Blázquez, A. J. Uría-Álvarez, M. Camarasa-Gómez, J. J. Palacios

“…npj Computational Materials…”
Get full text

Exploring parameter dependence of atomic minima with implicit differentiation by Ivan Maliyov, Petr Grigorev, Thomas D. Swinburne

“…npj Computational Materials…”
Get full text

SPACIER: on-demand polymer design with fully automated all-atom classical molecular dynamics integrated into machine learning pipelines by Shun Nanjo, Arifin, Hayato Maeda, Yoshihiro Hayashi, Kan Hatakeyama-Sato, Ryoji Himeno, Teruaki Hayakawa, Ryo Yoshida

“…npj Computational Materials…”
Get full text

Gas permeability, diffusivity, and solubility in polymers: Simulation-experiment data fusion and multi-task machine learning by Brandon K. Phan, Kuan-Hsuan Shen, Rishi Gurnani, Huan Tran, Ryan Lively, Rampi Ramprasad

“…npj Computational Materials…”
Get full text

Machine learning Hubbard parameters with equivariant neural networks by Martin Uhrin, Austin Zadoks, Luca Binci, Nicola Marzari, Iurii Timrov

“…npj Computational Materials…”
Get full text