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
5 Pith papers cite this work, alongside 8,806 external citations. Polarity classification is still indexing.
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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.
citing papers explorer
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Pretrained Model Representations as Acquisition Signals for Active Learning of MLIPs
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.
-
Force-Aware Neural Tangent Kernels for Scalable and Robust Active Learning of MLIPs
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.
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Machine Learning Interatomic Potentials: Advancing Open-Source Software for Efficient and Scalable Molecular Simulation
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.
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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.
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A Tutorial Review of Bayesian Optimization with Gaussian Processes to Accelerate Stationary Point Searches
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.