30 citations · 45 across the 4 of their papers we have counts for
7 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…
Introducing physics-informed generative models for targeting structural novelty in the exploration of chemical space
Andrij Vasylenko, Federico Ottomano, Christopher M. Collins +3
Discovering materials with new structural chemistry is key to achieving transformative functionality. Generative artificial intelligence offers a scalable route to propose candidat…
MACS: Multi-Agent Reinforcement Learning for Optimization of Crystal Structures
Elena Zamaraeva, Christopher M. Collins, George R. Darling +8
Geometry optimization of atomic structures is a common and crucial task in computational chemistry and materials design. Following the learning to optimize paradigm, we propose a n…
Engineered spatial inversion symmetry breaking in an oxide heterostructure built from isosymmetric room-temperature magnetically ordered components
J. Alaria, P. Borisov, M. S. Dyer +10
The oxide heterostructure [(YFeO)(LaFeO)], which is magnetically ordered and piezoelectric at room temperature, has been constructed from two weak ferromagne…
Vibrational properties of hexagonal LiBC: Infrared and Raman spectroscopy
J. Hlinka, V. Zelezny, I. Gregora +5
The paper presents infrared reflectivity and micro-Raman scattering spectra of LiBC powder pellets. The experiment allowed assignment of frequencies of all infrared and Raman activ…