Force-aware NTKs and chunked acquisition enable scalable, robust active learning for MLIPs, achieving lowest energy and force errors on OC20 and remaining competitive on other benchmarks.
Uberuaga, and Hannes Jónsson
8 Pith papers cite this work, alongside 19,959 external citations. Polarity classification is still indexing.
8
Pith papers citing it
20k
external citations · Crossref
years
2026 8representative citing papers
Pretrained MLIP latent spaces yield NTK and activation kernels that outperform standard acquisition functions in active learning for reactive MLIP training, reducing required labels by 38% for energy and 28% for force errors.
TSAgent automates transition state searches at DFT accuracy via an agentic loop, reaching 83% success on 100 OC20NEB examples and 70% on 10 held-out cases versus 73% for human experts.
Molecular dynamics simulations find that both I and MA defects in MAPbI3 diffuse rapidly at room temperature with barriers of 0.15-0.20 eV, with MA interstitials moving via concerted mechanisms and no MA vacancy migration observed.
Polarization-resolved high-harmonic generation spectra in bilayer Td-WTe2 exhibit robust signatures of mirror-symmetry breaking from sliding ferroelectricity, enabling all-optical identification of the polarization state.
Fine-tuned MACE MLIPs achieve lower mean absolute errors on catalytic reaction energies and barriers than from-scratch models, with a large fine-tuned model performing best on both metallic and oxide systems including out-of-distribution cases.
NO2 adsorption on alpha-Fe2O3 transfers 0.72 electrons and quenches surface small polarons, suppressing polaronic conductivity and explaining sensor resistance increase.
HSE06 calculations of Cu defects in silicon propose a Cu_i4V complex to resolve discrepancies in the Cu_PL defect's transition levels and formation mechanism.
citing papers explorer
-
Force-Aware Neural Tangent Kernels for Scalable and Robust Active Learning of MLIPs
Force-aware NTKs and chunked acquisition enable scalable, robust active learning for MLIPs, achieving lowest energy and force errors on OC20 and remaining competitive on other benchmarks.
-
Pretrained Model Representations as Acquisition Signals for Active Learning of MLIPs
Pretrained MLIP latent spaces yield NTK and activation kernels that outperform standard acquisition functions in active learning for reactive MLIP training, reducing required labels by 38% for energy and 28% for force errors.
-
TSAgent: An Agentic Workflow for Autonomous Transition State Search
TSAgent automates transition state searches at DFT accuracy via an agentic loop, reaching 83% success on 100 OC20NEB examples and 70% on 10 held-out cases versus 73% for human experts.
-
A Unified microscopic picture of cation and anion migration in MAPbI$_3$
Molecular dynamics simulations find that both I and MA defects in MAPbI3 diffuse rapidly at room temperature with barriers of 0.15-0.20 eV, with MA interstitials moving via concerted mechanisms and no MA vacancy migration observed.
-
Probing sliding ferroelectricity in bilayer T$_\mathrm{d}$-WTe$_2$ with high-harmonic generation
Polarization-resolved high-harmonic generation spectra in bilayer Td-WTe2 exhibit robust signatures of mirror-symmetry breaking from sliding ferroelectricity, enabling all-optical identification of the polarization state.
-
Systematic Fine-Tuning of MACE Interatomic Potentials for Catalysis
Fine-tuned MACE MLIPs achieve lower mean absolute errors on catalytic reaction energies and barriers than from-scratch models, with a large fine-tuned model performing best on both metallic and oxide systems including out-of-distribution cases.
-
Polaron Conductivity in $\alpha$-Fe2O3 Quenched by Adsorbed NO2
NO2 adsorption on alpha-Fe2O3 transfers 0.72 electrons and quenches surface small polarons, suppressing polaronic conductivity and explaining sensor resistance increase.
-
Hybrid functional calculation of electrical activity and complexing mechanism of Cu-related defects
HSE06 calculations of Cu defects in silicon propose a Cu_i4V complex to resolve discrepancies in the Cu_PL defect's transition levels and formation mechanism.