18 citations · 28 across the 5 of their papers we have counts for
7 papers
A basis-set-free reference for the exact exchange-energy density and functional development
Alastair J. A. Price
The exact local exchange-energy density, obtained from the Slater potential of the Hartree-Fock exchange hole, is a central ingredient of Becke's B05 and B13 functionals and of man…
FreeSolo: Linear-time Sparse Attention with Zero-Shot Length Extrapolation
Zekun Shi, Alastair James Arthur Price
Linear-time sequence models typically store long-context information in a recurrent state. A fixed-size state limits how much information can be stored, while hybrid architectures…
Fast Organic Crystal Structure Prediction with Unit Cell Flow Matching
Alston Lo, Luka Mucko, Austin H. Cheng +4
Organic crystal structure prediction (CSP) is a requirement for computational modelling of organic solids, but traditionally costs several CPU-years per molecule. Generative models…
AI4X Roadmap: Artificial Intelligence for the advancement of scientific pursuit and its future directions
Stephen G. Dale, Nikita Kazeev, Alastair J. A. Price +65
Artificial intelligence and machine learning are reshaping how we approach scientific discovery, not by replacing established methods but by extending what researchers can probe, p…
Roadmap on Advancements of the FHI-aims Software Package
Joseph W. Abbott, Carlos Mera Acosta, Alaa Akkoush +203
Electronic-structure theory is the foundation of the description of materials including multiscale modeling of their properties and functions. Obviously, without sufficient accurac…
Adaptive hybrid density functionals
Danish Khan, Alastair James Arthur Price, Maximilian L. Ach +1
Exact exchange contributions are known to crucially affect electronic states, which in turn govern covalent bond formation and breaking in chemical species. Empirically averaging t…
Reducing Training Data Needs with Minimal Multilevel Machine Learning (M3L)
Stefan Heinen, Danish Khan, Guido Falk von Rudorff +7
For many machine learning applications in science, data acquisition, not training, is the bottleneck even when avoiding experiments and relying on computation and simulation. Corre…