Анна Владимировна Бондаренко

Low-rank approximation of Moment Tensor Potential enables reducing training set size without loss of accuracy

In this study, we implement a low-rank approximation of Moment Tensor Potential (MTP) based on the tensor train (TT) decomposition. The implemented tensor-factorized MTP (TFMTP) and the original MTP model are actively trained via a MaxVol-based algorithm during molecular dynamics simulations of a four-component molten...