Efficient structure-informed featurization and property prediction of ordered, dilute, and random atomic structures

AM Krajewski, JW Siegel, ZK Liu - Computational Materials Science, 2025 - Elsevier
Abstract Structure-informed materials informatics is a rapidly evolving discipline of materials
science relying on the featurization of atomic structures or configurations to construct vector …

A Graph Algorithm for the Design of Functionally Graded Alloy Components

MD Allen, R Arróyave, R Malak - … and Information in …, 2024 - asmedigitalcollection.asme.org
One of the promising capabilities of metal additive manufacturing (AM) is the potential to
manufacture metal parts with spatially varying alloy compositions. It is hypothesized that …

nimCSO: A Nim package for Compositional Space Optimization

AM Krajewski, A Debnath, WF Reinhart… - arXiv preprint arXiv …, 2024 - arxiv.org
nimCSO is a high-performance tool implementing several methods for selecting components
(data dimensions) in compositional datasets, which optimize the data availability and density …