Kernels from pretrained MLIP latent spaces outperform standard acquisition methods in active learning for reactive chemistry, reducing required labels by 38% for energy error and 28% for force error.
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Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points.The Journal of Chemical Physics, 113(22):9978–9985, 12 2000
9 Pith papers cite this work, alongside 8,806 external citations. Polarity classification is still indexing.
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NEB-adapted ravine ensembles for QNNs classifying concentratable entanglement outperform naive methods when local-prediction variability is high and reduce costs, with ravines persisting under depth and qubit scaling.
Develops a Laguerre spectral minimum action method with time rescaling and improved quadrature for efficient quasi-potential computation in infinite-horizon problems.
Anharmonic calculations show random CoCrNi ISFE decreases and stays negative with temperature while LCO ISFE stays positive from 0-1000 K, with MD confirming unbounded vs finite dislocation dissociation.
Force-aware Neural Tangent Kernels combined with chunked acquisition provide scalable and distribution-robust active learning for MLIPs, outperforming baselines on OC20 and remaining competitive on other benchmarks.
mlip v2 is a new software release that integrates API redesign, e3j backend, eSEN model, improved charge modeling, and expanded simulation capabilities to support larger-scale molecular modeling.
NO2 adsorption on alpha-Fe2O3 transfers 0.72 electrons and quenches surface small polarons, suppressing polaronic conductivity and explaining sensor resistance increase.
Bayesian optimization with Gaussian processes unifies minimization, single-point saddle searches, and double-ended path searches on potential energy surfaces through a shared six-step surrogate loop using derivative observations and inverse-distance kernels.
QM/MM simulations find that Glu-to-Asp mutation raises the catalytic barrier in CviUPO while Cys-to-His lowers it but may shift the enzyme toward peroxidase behavior.
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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.