Bhatia, Nitik; Krejci, Ondrej; Botti, Silvana; Rinke, Patrick; Marques, Miguel A. L.
MACE4IRmol: An uncertainty-aware foundation model for molecular infrared spectroscopy
arXiv:2508.19118 [physics.chem-ph]
2025

Bhatia, Nitik;Krejci, Ondrej;Rinke, Patrick
Benchmarking machine-learned interatomic potentials for molecular infrared spectroscopy
arXiv:2605.22367 [physics.chem-ph]
2026

Bedirkhanov, Gusein; Bhatia, Nitik; Krejčí, Ondřej; Rinke, Patrick
Optimization of active learning strategies for infrared spectra prediction in catalysis
ChemRxiv
2026
2026
0817

Bhatia, Nitik; Krejci, Ondrej; Botti, Silvana; Rinke, Patrick; Marques, Miguel A. L.
MACE4IRmol: An uncertainty-aware foundation model for molecular infrared spectroscopy
eprint arXiv:2508.19118
2025

Bhatia, Nitik; Rinke, Patrick; Krejčí, Ondřej
Leveraging active learning-enhanced machine-learned interatomic potential for efficient infrared spectra prediction
npj Computational Materials
2025
11
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