Search Results for author: Shuting Gu

Found 1 papers, 0 papers with code

Active Learning for Saddle Point Calculation

no code implementations10 Aug 2021 Shuting Gu, Hongqiao Wang, Xiang Zhou

To reduce the number of expensive computations of the true gradients, we propose an active learning framework consisting of a statistical surrogate model, Gaussian process regression (GPR) for the energy function, and a single-walker dynamics method, gentle accent dynamics (GAD), for the saddle-type transition states.

Active Learning Experimental Design +1

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