44,891 research outputs found
DIMAL: Deep Isometric Manifold Learning Using Sparse Geodesic Sampling
This paper explores a fully unsupervised deep learning approach for computing
distance-preserving maps that generate low-dimensional embeddings for a certain
class of manifolds. We use the Siamese configuration to train a neural network
to solve the problem of least squares multidimensional scaling for generating
maps that approximately preserve geodesic distances. By training with only a
few landmarks, we show a significantly improved local and nonlocal
generalization of the isometric mapping as compared to analogous non-parametric
counterparts. Importantly, the combination of a deep-learning framework with a
multidimensional scaling objective enables a numerical analysis of network
architectures to aid in understanding their representation power. This provides
a geometric perspective to the generalizability of deep learning.Comment: 10 pages, 11 Figure
Tensor Numerical Methods in Quantum Chemistry: from Hartree-Fock Energy to Excited States
We resume the recent successes of the grid-based tensor numerical methods and
discuss their prospects in real-space electronic structure calculations. These
methods, based on the low-rank representation of the multidimensional functions
and integral operators, led to entirely grid-based tensor-structured 3D
Hartree-Fock eigenvalue solver. It benefits from tensor calculation of the core
Hamiltonian and two-electron integrals (TEI) in complexity using
the rank-structured approximation of basis functions, electron densities and
convolution integral operators all represented on 3D
Cartesian grids. The algorithm for calculating TEI tensor in a form of the
Cholesky decomposition is based on multiple factorizations using algebraic 1D
``density fitting`` scheme. The basis functions are not restricted to separable
Gaussians, since the analytical integration is substituted by high-precision
tensor-structured numerical quadratures. The tensor approaches to
post-Hartree-Fock calculations for the MP2 energy correction and for the
Bethe-Salpeter excited states, based on using low-rank factorizations and the
reduced basis method, were recently introduced. Another direction is related to
the recent attempts to develop a tensor-based Hartree-Fock numerical scheme for
finite lattice-structured systems, where one of the numerical challenges is the
summation of electrostatic potentials of a large number of nuclei. The 3D
grid-based tensor method for calculation of a potential sum on a lattice manifests the linear in computational work, ,
instead of the usual scaling by the Ewald-type approaches
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