We propose a new algorithm for calculation of vibrational spectra of molecules using tensor train decomposition. Under the assumption that eigenfunctions lie on a low-parametric manifold of low-rank tensors we suggest using well-known iterative methods that utilize matrix inversion (locally optimal block preconditioned conjugate gradient method, inverse iteration) and solve corresponding linear systems inexactly along this manifold. As an application, we accurately compute vibrational spectra (84 states) of acetonitrile molecule CH3CN on a laptop in one hour using only 100 MB of memory to represent all computed eigenfunctions.
Canonical tensor decomposition (also called CP decomposition or CANDECOMP PARAFAC model) of the eigenvectors of vibrational problems was considered in work by Leclerc and Carrington @cite_23 . The authors used rank-reduced block power method (RRBPM). Each iteration of this method involves matrix-by-vector product, which can be efficiently implemented in tensor formats. The problem is that this method has poor convergence. Moreover, canonical decomposition is known to have stability issues @cite_14 .
@cite_14 @cite_23
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Tensor CANDECOMP PARAFAC (CP) decomposition is a powerful but computationally challenging tool in modern data analytics. In this paper, we show ways of sampling intermediate steps of alternating minimization algorithms for computing low rank tensor CP decompositions, leading to the sparse alternating least squares (SPALS) method. Specifically, we sample the the Khatri-Rao product, which arises as an intermediate object during the iterations of alternating least squares. This product captures the interactions between different tensor modes, and form the main computational bottleneck for solving many tensor related tasks. By exploiting the spectral structures of the matrix Khatri-Rao product, we provide efficient access to its statistical leverage scores. When applied to the tensor CP decomposition, our method leads to the first algorithm that runs in sublinear time per-iteration and approximates the output of deterministic alternating least squares algorithms. Empirical evaluations of this approach show significantly speedups over existing randomized and deterministic routines for performing CP decomposition. On a tensor of the size 2.4m by 6.6m by 92k with over 2 billion nonzeros formed by Amazon product reviews, our routine converges in two minutes to the same error as deterministic ALS. Tensor CANDECOMP PARAFAC (CP) decomposition has wide applications in statistical learning of latent variable models and in data mining. In this paper, we propose fast and randomized tensor CP decomposition algorithms based on sketching. We build on the idea of count sketches, but introduce many novel ideas which are unique to tensors. We develop novel methods for randomized computation of tensor contractions via FFTs, without explicitly forming the tensors. Such tensor contractions are encountered in decomposition methods such as tensor power iterations and alternating least squares. We also design novel colliding hashes for symmetric tensors to further save time in computing the sketches. We then combine these sketching ideas with existing whitening and tensor power iterative techniques to obtain the fastest algorithm on both sparse and dense tensors. The quality of approximation under our method does not depend on properties such as sparsity, uniformity of elements, etc. We apply the method for topic modeling and obtain competitive results.