From the 1 of 7 linked papers with an AI index.
1 citations · 2 across the 4 of their papers we have counts for
7 papers
NMIRacle: Multi-modal Generative Molecular Elucidation from IR and NMR Spectra
Federico Ottomano, Yingzhen Li, Alex M. Ganose
Molecular structure elucidation from spectroscopic data is a long-standing challenge in Chemistry, traditionally requiring expert interpretation. We introduce NMIRacle, a two-stage…
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 the molecular size to be specified…
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…
General Learning of the Electric Response of Inorganic Materials
Bradley A. A. Martin, Alex M. Ganose, Venkat Kapil +2
We introduce \texttt{MACE-Field}, a field-aware, -equivariant interatomic potential that learns a single electric enthalpy functional an…
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…