33 citations · 39 across the 5 of their papers we have counts for
6 papers
Active Learning Enables Generation of Molecules that Advance the Known Pareto Front
Evan R. Antoniuk, Peggy Li, Nathan Keilbart +3
Although generative models hold promise for discovering molecules with optimized desired properties, they often fail to suggest synthesizable molecules that improve upon the proper…
Hydrogen in Disordered Titania: Connecting Local Chemistry, Structure, and Stoichiometry through Accelerated Exploration
James Chapman, Kyoung E. Kweon, Yakun Zhu +8
Hydrogen incorporation in native surface oxides of metal alloys often controls the onset of metal hydriding, with implications for materials corrosion and hydrogen storage. A key r…
Efficient, Interpretable Graph Neural Network Representation for Angle-dependent Properties and its Application to Optical Spectroscopy
Tim Hsu, Tuan Anh Pham, Nathan Keilbart +6
Graph neural networks are attractive for learning properties of atomic structures thanks to their intuitive graph encoding of atoms and bonds. However, conventional encoding does n…
Using DFTB to Model Photocatalytic Anatase-Rutile TiO Nanocrystalline Interfaces and their Band Alignment
Verena Kristin Gupta, Bálint Aradi, Kyoung Kweon +4
Band alignment effects of anatase and rutile nanocrystals in TiO powders lead to an electron hole separation, increasing the photo catalytic efficiency of these powders. While…
Predicting the pseudocapacitive windows for MXene electrodes with voltage-dependent cluster expansion models
James M. Goff, Francisco Marques dos Santos Vieira, Nathan D. Keilbart +2
MXene transition-metal carbides and nitrides are of growing interest for energy storage applications. These compounds are especially promising for use as pseudocapacitive electrode…
Quantum-continuum simulation of the electrochemical response of pseudocapacitor electrodes from realistic conditions
Nathan Keilbart, Yasuaki Okada, Aion Feehan +2
Pseudocapacitors are energy-storage devices characterized by fast and reversible redox reactions that enable them to store large amounts of electrical energy at high rates. We simu…