ML Batched Superhydrides
Template-guided machine learning for discovering stable complex metal superhydrides and prioritizing promising high-pressure superconducting candidates.
View poster (PDF)Posters
A curated set of poster work spanning machine-learning-guided materials discovery, high-pressure chemistry, and symmetry-aware electronic-structure modeling.
Molecular Hydrogen Metallization
DFT analysis of pressure-driven metal-insulator transitions in molecular hydrogen and how evolving electronic delocalization relates to superconductivity pathways.
View poster (PDF)Symmetry-Aware ELF 3D-CNN
A periodic, symmetry-aware deep-learning model that predicts electron localization functions from superposed atomic densities for fast electronic-structure screening.
View poster (PDF)Tunable Electrides in Monolayer TMDCs
Vacancy-controlled electride behavior in 2D transition-metal dichalcogenides and the impact of localized interstitial electrons on catalytic hydrogen-evolution trends.
View poster (PDF)Cs Polyoxides and Core Reactivity Under Pressure
First-principles structure-search results showing pressure-induced breakdown of polyoxygen motifs in Cs-O compounds and activation of Cs core-level electrons in high-pressure bonding.
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