From the 1 of 9 linked papers with an AI index.
9 papers
Aromatic Molecule Solvation in Liquid Water with Coupled Cluster Accuracy: The Balance of Pi-Interactions and Hydrophobicity
Nore Stolte, Harald Forbert, Yury Lysogorskiy +2
The paper presents a data‑efficient machine‑learning interatomic potential, trained on CCSD(T) data, that accurately captures the balance of π‑hydrogen bonding and hydrophobic solv…
Fast contracted Clebsch--Gordan tensor products for equivariant graph neural networks
Anton Bochkarev, Yury Lysogorskiy, Ralf Drautz
We present an algorithm for evaluating contracted Clebsch--Gordan tensor products in -equivariant machine learning potentials at fixed Canonical P…
Data-efficient machine-learning of complex Fe-Mo intermetallics using domain knowledge of chemistry and crystallography
Mariano Forti, Alesya Malakhova, Yury Lysogorskiy +5
Atomistic simulations of multi-component systems require accurate descriptions of interatomic interactions to resolve details in the energy of competing phases. A particularly chal…
AI-Driven Expansion and Application of the Alexandria Database
Théo Cavignac, Jonathan Schmidt, Pierre-Paul De Breuck +9
We present a novel multi-stage workflow for computational materials discovery that achieves a 99% success rate in identifying compounds within 100 meV/atom of thermodynamic stabili…
Hydrogen uptake and hydride formation in AlCoCrFeNi high-entropy alloys: First-principles, universal-potential, and experimental study
Fritz Körmann, Yuji Ikeda, Konstantin Glazyrin +9
Hydrogen uptake in complex multicomponent alloys, including high-entropy alloys (HEAs), governs both hydrogen storage capacity and resistance to hydrogen-induced degradation. We co…
Exploring the extremes: atomic basis for multi-elemental materials science under complex thermodynamic conditions
Anton Bochkarev, Yury Lysogorskiy, Aparna Subramanyam +2
Modern materials science has historically been founded on combining restricted subsets of the periodic table, favoring high-purity, few-element systems. However, the demands of an…