arXiv subjects

Max Aalto

Publications and source records attributed to Max Aalto.

2 recordsLinked to original sources

arXiv2023

Constructing and Compressing Global Moment Descriptors from Local Atomic Environments

Local atomic environment descriptors (LAEDs) are used in the materials science and chemistry communities, for example, for the development of machine learning interatomic potentials. Despite the fact that LAEDs have been extensively studied and benchmarked for various applications, global structure descriptors (GSDs), i.e., descriptors for entire molecules or crystal structures, have been mostly developed independently based on other approaches. Here, we propose a systematically improvable methodology for constructing a space of representations of GSDs from LAEDs by incorporating statistical information and information about chemical elements. We apply the method to construct GSDs of varying complexity for lithium thiophosphate structures that are of interest as solid electrolytes and use an information-theoretic approach to obtain an optimally compressed GSD. Finally, we report the performance of the compressed GSD for energy prediction tasks.

cond-mat.mtrl-sci↗

arXiv2019

Metric Learning on Manifolds

Recent literature has shown that symbolic data, such as text and graphs, is often better represented by points on a curved manifold, rather than in Euclidean space. However, geometrical operations on manifolds are generally more complicated than in Euclidean space, and thus many techniques for processing and analysis taken for granted in Euclidean space are difficult on manifolds. A priori, it is not obvious how we may generalize such methods to manifolds. We consider specifically the problem of distance metric learning, and present a framework that solves it on a large class of manifolds, such that similar data are located in closer proximity with respect to the manifold distance function. In particular, we extend the existing metric learning algorithms, and derive the corresponding sample complexity rates for the case of manifolds. Additionally, we demonstrate an improvement of performance in $k$-means clustering and $k$-nearest neighbor classification on real-world complex networks using our methods.

cs.LG↗