5 papers
Machine-learning octet -type binary compounds across chemical space with domain knowledge of the interatomic bond
Rohan Kumar, Mariano D. Forti, Aakash A. Naik +2
The prediction of the structural stability of octet -type binary compounds is a classical materials informatics problem. The challenge is to capture the relative stability of 4…
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…
Discovering dynamic laws from observations: the case of self-propelled, interacting colloids
Miguel Ruiz-Garcia, C. Miguel Barriuso G., Lachlan C. Alexander +3
Active matter spans a wide range of time and length scales, from groups of cells and synthetic self-propelled particles to schools of fish, flocks of birds, or even human crowds. T…
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…
Latent Point Collapse on a Low Dimensional Embedding in Deep Neural Network Classifiers
Luigi Sbailò, Luca Ghiringhelli
The configuration of latent representations plays a critical role in determining the performance of deep neural network classifiers. In particular, the emergence of well-separated…