5 papers
UMA: A Family of Universal Models for Atoms
Brandon M. Wood, Misko Dzamba, Xiang Fu +15
The ability to quickly and accurately compute properties from atomic simulations is critical for advancing a large number of applications in chemistry and materials science includi…
Computational Design of Ductile Additively Manufactured Tungsten-Based Refractory Alloys
Kareem Abdelmaqsoud, Daniel Sinclair, Venkata Satya Surya Amaranth Karra +4
Tungsten exhibits exceptional temperature and radiation resistance, making it well-suited for applications in extreme environments such as nuclear fusion reactors. Additive manufac…
Electronic structure and elasticity of the Ta-W solid solution
Kareem Abdelmaqsoud, John R. Kitchin, Michael Widom
The brittleness or ductility of metals has long been attributed to their elastic constants, with high Poisson ratio, or equivalently high Pugh ratio, favoring greater ductility. Gr…
The Open DAC 2025 Dataset for Sorbent Discovery in Direct Air Capture
Anuroop Sriram, Logan M. Brabson, Xiaohan Yu +12
Identifying useful sorbent materials for direct air capture (DAC) from humid air remains a challenge. We present the Open DAC 2025 (ODAC25) dataset, a significant expansion and imp…
Uncertainty Quantification in Graph Neural Networks with Shallow Ensembles
Tirtha Vinchurkar, Kareem Abdelmaqsoud, John R. Kitchin
Machine-learned potentials (MLPs) have revolutionized materials discovery by providing accurate and efficient predictions of molecular and material properties. Graph Neural Network…