690 citations · 1.6k across the 26 of their papers we have counts for
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OxiGen: Oxidation-State-Aware Crystal Generation
Dylan John, Kim E. Jelfs, Alex M. Ganose +1
Generative models have the potential to accelerate inorganic materials discovery by enabling inverse design, but generating experimentally realisable crystals remains challenging.…
GEODE: Symmetry-Preserving Cartesian Diffusion for Crystal Generation
Yuchen Lou, Alex M. Ganose
Most known inorganic crystals exhibit symmetric atomic arrangements, yet generative models often fail to reproduce them. Explicitly enforcing these symmetries has so far yielded fe…
Autoregressive latent diffusion for 3D molecule generation
Federico Ottomano, Gaopeng Ren, Yingzhen Li +2
Three-dimensional (3D) molecule generation has been dominated by diffusion models, which achieve strong generation quality but typically require molecular size to be specified (or…
Six Open Questions in Machine-Learned Interatomic Potential Foundation Models
Isabel Creed, Tim Rein, Ingvars Vitenburgs +21
Machine-learned interatomic potentials (MLIPs) have had a profound impact on molecular modelling in recent years, promising to resolve the long-standing tension between the scale a…
On the possibility of hybrid chalcogenide perovskite photovoltaics
Ruiqi Wu, JJ Acton, Shirui Wang +1
Chalcogenide perovskites are an emerging class of photovoltaic absorbers offering stable, lead-free structures and promising optoelectronic properties. To date, the literature on c…
Dopability limits in Al-rich AlGaN alloys for far-UVC LEDs
Ling Zhang, Miao Zhou, Alex M. Ganose
Transitioning to solid-state ultraviolet (UV) lighting is critical for reducing global energy utilization to meet net-zero targets. AlGaN-based far-UVC LEDs offer a mercury-free, e…