107 citations · 294 across the 13 of their papers we have counts for
13 papers
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…
A high-performance and portable implementation of the SISSO method for CPUs and GPUs
Sebastian Eibl, Yi Yao, Matthias Scheffler +3
SISSO (sure-independence screening and sparsifying operator) is an artificial intelligence (AI) method based on symbolic regression and compressed sensing widely used in materials…
Prediction of the Infrared Absorbance Intensities and Frequencies of Hydrocarbons:A Message Passing Neural Network Approach
Maliheh Shaban Tameh, Veaceslav Coropceanu, Thomas A. R. Purcell +1
Accurately and efficiently predicting the infrared (IR) spectra of a molecule can provide insights into the structure-properties relationships of molecular species, which has led t…
Accelerating the Training and Improving the Reliability of Machine-Learned Interatomic Potentials for Strongly Anharmonic Materials through Active Learning
Kisung Kang, Thomas A. R. Purcell, Christian Carbogno +1
Molecular dynamics (MD) employing machine-learned interatomic potentials (MLIPs) serve as an efficient, urgently needed complement to ab initio molecular dynamics (aiMD). By traini…
Roadmap on Data-Centric Materials Science
Stefan Bauer, Peter Benner, Tristan Bereau +58
Science is and always has been based on data, but the terms "data-centric" and the "4th paradigm of" materials research indicate a radical change in how information is retrieved, h…
Recent advances in the SISSO method and their implementation in the SISSO++ code
Thomas A. R. Purcell, Matthias Scheffler, Luca M. Ghiringhelli
Accurate and explainable artificial-intelligence (AI) models are promising tools for the acceleration of the discovery of new materials, ore new applications for existing materials…