30 citations · 54 across the 12 of their papers we have counts for
14 papers
A latent-space extrapolation grade built into graph atomic cluster expansion foundation potentials
Yury Lysogorskiy, Anton Bochkarev, Ralf Drautz
Foundation machine-learning interatomic potentials cover broad configurational and chemical spaces, but their reliability can vary across the atomic environments encountered during…
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…
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…
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…
Graph atomic cluster expansion for foundational machine learning interatomic potentials
Yury Lysogorskiy, Anton Bochkarev, Ralf Drautz
Foundational machine learning interatomic potentials that can accurately and efficiently model a vast range of materials are critical for accelerating atomistic discovery. We intro…
Efficient local atomic cluster expansion for BaTiO close to equilibrium
Anna Grünebohm, Matous Mrovec, Maxim N. Popov +4
Barium titanate (BTO) is a representative perovskite oxide that undergoes three first-order ferroelectric phase transitions related to exceptional functional properties. In this wo…
Charge-constrained Atomic Cluster Expansion
Matteo Rinaldi, Anton Bochkarev, Yury Lysogorskiy +1
The atomic cluster expansion (ACE) efficiently parameterizes complex energy surfaces of pure elements and alloys. Due to the local nature of the many-body basis, ACE is inherently…
Graph Atomic Cluster Expansion for semilocal interactions beyond equivariant message passing
Anton Bochkarev, Yury Lysogorskiy, Ralf Drautz
The Atomic Cluster Expansion provides local, complete basis functions that enable efficient parametrization of many-atom interactions. We extend the Atomic Cluster Expansion to inc…
Non-collinear Magnetic Atomic Cluster Expansion for Iron
Matteo Rinaldi, Matous Mrovec, Anton Bochkarev +2
The Atomic Cluster Expansion (ACE) provides a formally complete basis for the local atomic environment. ACE is not limited to representing energies as a function of atomic position…
Active learning strategies for atomic cluster expansion models
Yury Lysogorskiy, Anton Bochkarev, Matous Mrovec +1
The atomic cluster expansion (ACE) was proposed recently as a new class of data-driven interatomic potentials with a formally complete basis set. Since the development of any inter…
Atomic cluster expansion for quantum-accurate large-scale simulations of carbon
Minaam Qamar, Matous Mrovec, Yury Lysogorskiy +2
We present an atomic cluster expansion (ACE) for carbon that improves over available classical and machine learning potentials. The ACE is parameterized from an exhaustive set of i…
Multilayer atomic cluster expansion for semi-local interactions
Anton Bochkarev, Yury Lysogorskiy, Christoph Ortner +2
Traditionally, interatomic potentials assume local bond formation supplemented by long-range electrostatic interactions when necessary. This ignores intermediate range multi-atom i…
Performant implementation of the atomic cluster expansion (PACE): Application to copper and silicon
Yury Lysogorskiy, Cas van der Oord, Anton Bochkarev +8
The atomic cluster expansion is a general polynomial expansion of the atomic energy in multi-atom basis functions. Here we implement the atomic cluster expansion in the performant…