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.
and Batzner, Simon and Xie, Yu and Sun, Lixin and Kolpak, Alexie M
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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.