690 citations · 1.6k across the 26 of their papers we have counts for
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physics.chem-ph2025★ 1 cited
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…
cond-mat.mtrl-sci2025★ 1 cited
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…
cs.SE2025★ 6 cited
A Python workflow definition for computational materials design
Jan Janssen, Janine George, Julian Geiger +8
Numerous Workflow Management Systems (WfMS) have been developed in the field of computational materials science with different workflow formats, hindering interoperability and repr…