AB-SID-iVAR enables Gaussian process active learning for self-induced Boltzmann distributions by closed-form approximation of the target, with high-probability error vanishing guarantees and empirical gains on PES and drug discovery tasks.
arXiv preprint arXiv:2403.03816 , year=
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Active Learning for Gaussian Process Regression Under Self-Induced Boltzmann Weights
AB-SID-iVAR enables Gaussian process active learning for self-induced Boltzmann distributions by closed-form approximation of the target, with high-probability error vanishing guarantees and empirical gains on PES and drug discovery tasks.