Evaluation of the MACE Force Field Architecture: from Medicinal Chemistry to Materials Science

1 code implementation • 23 May 2023 • David Peter Kovacs, Ilyes Batatia, Eszter Sara Arany, Gabor Csanyi

We further demonstrate that the strictly local atom-centered model is sufficient for such tasks even in the case of large molecules and weakly interacting molecular assemblies.

Ranking the information content of distance measures

1 code implementation • 30 Apr 2021 • Aldo Glielmo, Claudio Zeni, Bingqing Cheng, Gabor Csanyi, Alessandro Laio

Real-world data typically contain a large number of features that are often heterogeneous in nature, relevance, and also units of measure.

An Experimentally Driven Automated Machine Learned lnter-Atomic Potential for a Refractory Oxide

1 code implementation • 9 Sep 2020 • Ganesh Sivaraman, Leighanne Gallington, Anand Narayanan Krishnamoorthy, Marius Stan, Gabor Csanyi, Alvaro Vazquez-Mayagoitia, Chris J. Benmore

Understanding the structure and properties of refractory oxides are critical for high temperature applications.

BIG-bench Machine Learning

Atomic Cluster Expansion: Completeness, Efficiency and Stability

3 code implementations • 8 Nov 2019 • Markus Bachmayr, Gabor Csanyi, Ralf Drautz, Genevieve Dusson, Simon Etter, Cas van der Oord, Christoph Ortner

The Atomic Cluster Expansion (Drautz, Phys.

Numerical Analysis Numerical Analysis