Jörg Neugebauer

1. Machine learning-enabled high-entropy alloy discovery
   2022/02/28 by Ziyuan Rao, Rao, Ziyuan, PoYen Tung +30 · 11 citations
   Materials Science · Engineering · #Machine Learning in Materials Science #High Entropy Alloys Studies #Advanced Materials Characterization Techniques
2. Automated optimization of convergence parameters in plane wave density functional theory calculations via a tensor decomposition-based uncertainty quantification
   2021/12/08 by Jan Janßen, Janssen, Jan, Edgar Makarov +7 · 2 citations
   Mathematics · Materials Science · Chemistry · #Tensor decomposition and applications #Machine Learning in Materials Science #Advanced NMR Techniques and Applications
3. Development of an Atomic Cluster Expansion potential for iron and its oxides
   2024/07/18 by Baptiste Bienvenu, Mira Todorova, Bienvenu, Baptiste +11 · 2 citations
   Engineering · Chemical Engineering · Chemistry · #Advanced Materials Characterization Techniques #Catalysis and Oxidation Reactions #Radioactive element chemistry and processing
4. On the origin of univalent Mg⁺ ions in solution and their role in anomalous anodic hydrogen evolution
   2024/07/18 by Florian Deißenbeck, Deißenbeck, Florian, Sudarsan Surendralal +7 · 3 citations
   Physics and Astronomy · #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Spectroscopy and Quantum Chemical Studies
5. Understanding alkali contamination in colloidal nanomaterials to unlock grain boundary impurity engineering
   2021/06/11 by Se‐Ho Kim, Kim, Se-Ho, Su‐Hyun Yoo +23 · 1 citation
   Earth and Planetary Sciences · Engineering · Materials Science · #Advanced Materials Characterization Techniques #Catalytic Processes in Materials Science #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #nanoparticles nucleation surface interactions
6. Automated generation of structure datasets for machine learning potentials and alloys
   2025/06/07 by Marvin Poul, Liam Huber, Jörg Neugebauer · 1 voice · 2 citations
   Materials Science · Computer Science · #Machine Learning in Materials Science #X-ray Diffraction in Crystallography #Computational Drug Discovery Methods
7. Computing binary alloy phase diagrams with explicit configurational and vibrational entropy
   2026/07/16 by Sarath Menon, Marvin Poul, Tilmann Hickel +2
   Physics and Astronomy · #cond-mat.mtrl-sci
8. Data-Efficient Training of Linear ACE Potentials through Leverage-Guided Subset Selection of ASSYST Structure Pools
   2026/07/20 by Aynour Khosravi, Marvin Poul, Jörg Neugebauer +1
   #cond-mat.mtrl-sci