26 citations · 26 across the 4 of their papers we have counts for
6 papers
PXtal: Learning to Align Powder X-Ray Diffraction and Crystal Structures under Information Asymmetry across Modalities
Zhuoran Yang, Christopher M. Collins, Bei Peng +3
Scientific multimodal learning commonly assumes that paired views are comparably informative. Powder X-ray diffraction (PXRD) makes this mismatch explicit: compressing a three-dime…
Robust blind unmixing: A geometric approach to overcoming basis variation
Dumitru Mirauta, Vladimir V. Gusev, Michael W. Gaultois +2
Signal separation problems are common in science. A prominent example of this occurs during the use of diffraction or spectroscopy to identify the individual components of a mixtur…
Scientific applications of quantum computing: challenges and opportunities
Bruno Camino, C. Richard A. Catlow, John Buckeridge +13
The predictive simulation of molecules and materials has had a broad and significant impact. It nevertheless remains constrained by the cost of accurately treating electronic corre…
Assessing data-driven predictions of band gap and electrical conductivity for transparent conducting materials
Federico Ottomano, John Y. Goulermas, Vladimir Gusev +14
Machine Learning (ML) has offered innovative perspectives for accelerating the discovery of new functional materials, leveraging the increasing availability of material databases.…
Establishing Deep InfoMax as an effective self-supervised learning methodology in materials informatics
Michael Moran, Vladimir V. Gusev, Michael W. Gaultois +2
The scarcity of property labels remains a key challenge in materials informatics, whereas materials data without property labels are abundant in comparison. By pretraining supervis…
Random projections and Kernelised Leave One Cluster Out Cross-Validation: Universal baselines and evaluation tools for supervised machine learning for materials properties
Samantha Durdy, Michael Gaultois, Vladimir Gusev +2
With machine learning being a popular topic in current computational materials science literature, creating representations for compounds has become common place. These representat…