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The amorphous state as a frontier in computational materials design
One of the grand challenges in the physical sciences is to 'design'a material before it is ever
synthesized. There has been fast progress in predicting new solid-state compounds with the …
synthesized. There has been fast progress in predicting new solid-state compounds with the …
Hyperparameter optimization for atomic cluster expansion potentials
Machine learning-based interatomic potentials enable accurate materials simulations on
extended time-and length scales. ML potentials based on the atomic cluster expansion …
extended time-and length scales. ML potentials based on the atomic cluster expansion …
Graph-neural-network predictions of solid-state NMR parameters from spherical tensor decomposition
Nuclear magnetic resonance (NMR) is a powerful spectroscopic technique that is sensitive
to the local atomic structure of matter. Computational predictions of NMR parameters can …
to the local atomic structure of matter. Computational predictions of NMR parameters can …
Multikernel similarity‐based clustering of amorphous systems and machine‐learned interatomic potentials by active learning
F Shuaib, G Ori, P Thomas, O Masson… - Journal of the …, 2025 - Wiley Online Library
We present a hybrid similarity kernel that exemplifies the integration of short‐and long‐
range descriptors via the use of an average kernel approach. This technique allows for a …
range descriptors via the use of an average kernel approach. This technique allows for a …
Full-cycle device-scale simulations of memory materials with a tailored atomic-cluster-expansion potential
Y Zhou, DF Toit, SR Elliott, W Zhang… - arxiv preprint arxiv …, 2025 - arxiv.org
Computer simulations have long been key to understanding and designing phase-change
materials (PCMs) for memory technologies. Machine learning is now increasingly being …
materials (PCMs) for memory technologies. Machine learning is now increasingly being …
SurFF: Universal Model for Surface Exposure and Synthesizability Across Intermetallic Crystals
Catalysts are crucial in industrial processes, significantly enhancing reaction efficiency. With
approximately 90% of industrial reactions occurring on surfaces, the role of heterogeneous …
approximately 90% of industrial reactions occurring on surfaces, the role of heterogeneous …
[HTML][HTML] Jun Yin 2 Honghao Chen 1 Jiangjie Qiu 1 Wentao Li 1 Peng He 3
J Yin - assets-eu.researchsquare.com
Catalysts are crucial in industrial processes, significantly enhancing reaction efficiency. With
approximately 90% of industrial reactions occurring on surfaces, the role of heterogeneous …
approximately 90% of industrial reactions occurring on surfaces, the role of heterogeneous …