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. CANDECOMP PARAFAC (CP) tensor factorization of incomplete data is a powerful technique for tensor completion through explicitly capturing the multilinear latent factors. The existing CP algorithms require the tensor rank to be manually specified, however, the determination of tensor rank remains a challenging problem especially for CP rank . In addition, existing approaches do not take into account uncertainty information of latent factors, as well as missing entries. To address these issues, we formulate CP factorization using a hierarchical probabilistic model and employ a fully Bayesian treatment by incorporating a sparsity-inducing prior over multiple latent factors and the appropriate hyperpriors over all hyperparameters, resulting in automatic rank determination. To learn the model, we develop an efficient deterministic Bayesian inference algorithm, which scales linearly with data size. Our method is characterized as a tuning parameter-free approach, which can effectively infer underlying multilinear factors with a low-rank constraint, while also providing predictive distributions over missing entries. Extensive simulations on synthetic data illustrate the intrinsic capability of our method to recover the ground-truth of CP rank and prevent the overfitting problem, even when a large amount of entries are missing. Moreover, the results from real-world applications, including image inpainting and facial image synthesis, demonstrate that our method outperforms state-of-the-art approaches for both tensor factorization and tensor completion in terms of predictive performance. We propose a method for solving the vibrational Schrodinger equation with which one can compute hundreds of energy levels of seven-atom molecules using at most a few gigabytes of memory. It uses nested contractions in conjunction with the reduced-rank block power method (RRBPM) described in J. Chem. Phys. 2014, 140, 174111. Successive basis contractions are organized into a tree, the nodes of which are associated with eigenfunctions of reduced-dimension Hamiltonians. The RRBPM is used recursively to compute eigenfunctions of nodes in bases of products of reduced-dimension eigenfunctions of nodes with fewer coordinates. The corresponding vectors are tensors in what is called CP-format. The final wave functions are therefore represented in a hierarchical CP-format. Computational efficiency and accuracy are significantly improved by representing the Hamiltonian in the same hierarchical format as the wave function. We demonstrate that with this hierarchical RRBPM it is possible to compute energy levels of a 6...