The hiphive package for the extraction of high-order force constants by machine learning

The efficient extraction of force constants (FCs) is crucial for the analysis of many thermodynamic materials properties. Approaches based on the systematic enumeration of finite differences scale poorly with system size and can rarely extend beyond third order when input data is obtained from first-principles calculations. Methods based on parameter fitting in the spirit of interatomic potentials, on the other hand, can extract FC parameters from semi-random configurations of high information density and advanced regularized regression methods can recover physical solutions from a limited amount of data. Here, we present the hiPhive Python package, that enables the construction of force constant models up to arbitrary order. hiPhive exploits crystal symmetries to reduce the number of free parameters and then employs advanced machine learning algorithms to extract the force constants. Depending on the problem at hand both over and underdetermined systems are handled efficiently. The FCs can be subsequently analyzed directly and or be used to carry out e.g., molecular dynamics simulations. The utility of this approach is demonstrated via several examples including ideal and defective monolayers of MoS$_2$ as well as bulk nickel

R-dimensional ESPRIT-type algorithms for strictly second-order non-circular sources and their performance analysis

High-resolution parameter estimation algorithms designed to exploit the prior knowledge about incident signals from strictly second-order (SO) non-circular (NC) sources allow for a lower estimation error and can resolve twice as many sources. In this paper, we derive the R-D NC Standard ESPRIT and the R-D NC Unitary ESPRIT algorithms that provide a significantly better performance compared to their original versions for arbitrary source signals. They are applicable to shift-invariant R-D antenna arrays and do not require a centrosymmetric array structure. Moreover, we present a first-order asymptotic performance analysis of the proposed algorithms, which is based on the error in the signal subspace estimate arising from the noise perturbation. The derived expressions for the resulting parameter estimation error are explicit in the noise realizations and asymptotic in the effective signal-to-noise ratio (SNR), i.e., the results become exact for either high SNRs or a large sample size. We also provide mean squared error (MSE) expressions, where only the assumptions of a zero mean and finite SO moments of the noise are required, but no assumptions about its statistics are necessary. As a main result, we analytically prove that the asymptotic performance of both R-D NC ESPRIT-type algorithms is identical in the high effective SNR regime. Finally, a case study shows that no improvement from strictly non-circular sources can be achieved in the special case of a single source.Comment: accepted at IEEE Transactions on Signal Processing, 15 pages, 6 figure

Subspace-based order estimation techniques in massive MIMO

Order estimation, also known as source enumeration, is a classical problem in array signal processing which consists in estimating the number of signals received by an array of sensors. In the last decades, numerous approaches to this problem have been proposed. However, the need of working with large-scale arrays (like in massive MIMO systems), low signal-to-noise- ratios, and poor sample regime scenarios, introduce new challenges to order estimation problems. For instance, most of the classical approaches are based on information theoretic criteria, which usually require a large sample size, typically several times larger than the number of sensors. Obtaining a number of samples several times larger than the number of sensors is not always possible with large-scale arrays. In addition, most of the methods found in literature assume that the noise is spatially white, which is very restrictive for many practical scenarios. This dissertation deals with the problem of source enumeration for large-scale arrays, and proposes solutions that work robustly in the small sample regime under various noise models. The first part of the dissertation solves the problem by applying the idea of subspace averaging. The input data are modelled as subspaces, and an average or central subspace is computed. The source enumeration problem can be seen as an estimation of the dimension of the central subspace. A key element of the proposed method is to construct a bootstrap procedure, based on a newly proposed discrete distribution on the manifold of projection matrices, for stochastically generating subspaces from a function of experimentally determined eigenvalues. In this way, the proposed subspace averaging (SA) technique determines the order based on the eigenvalues of an average projection matrix, rather than on the likelihood of a covariance model, penalized by functions of the model order. The proposed SA criterion is especially effective in high-dimensional scenarios with low sample support for uniform linear arrays in the presence of white noise. Further, the proposed SA method is extended for: i) non-white noises, and ii) non-uniform linear arrays. The SA criterion is sensitive with the chosen dimension of extracted subspaces. To solve this problem, we combine the SA technique with a majority vote approach. The number of sources is detected for increasing dimensions of the SA technique and then a majority vote is applied to determine the final estimate. Further, to extend SA for arrays with arbitrary geometries, the SA is combined with a sparse reconstruction (SR) step. In the first step, each received snapshot is approximated by a sparse linear combination of the rest of snapshots. The SR problem is regularized by the logarithm-based surrogate of the l-0 norm and solved using a majorization-minimization approach. Based on the SR solution, a sampling mechanism is proposed in the second step to generate a collection of subspaces, all of which approximately span the same signal subspace. Finally, the dimension of the average of this collection of subspaces provides a robust estimate for the number of sources. The second half of the dissertation introduces a completely different approach to the order estimation for uniform linear arrays, which is based on matrix completion algorithms. This part first discusses the problem of order estimation in the presence of noise whose spatial covariance structure is a diagonal matrix with possibly different variances. The diagonal terms of the sample covariance matrix are removed and, after applying Toeplitz rectification as a denoising step, the signal covariance matrix is reconstructed by using a low-rank matrix completion method adapted to enforce the Toeplitz structure of the sought solution. The proposed source enumeration criterion is based on the Frobenius norm of the reconstructed signal covariance matrix obtained for increasing rank values. The proposed method performs robustly for both small and large-scale arrays with few snapshots. Finally, an approach to work with a reduced number of radio–frequency (RF) chains is proposed. The receiving array relies on antenna switching so that at every time instant only the signals received by a randomly selected subset of antennas are downconverted to baseband and sampled. Low-rank matrix completion (MC) techniques are then used to reconstruct the missing entries of the signal data matrix to keep the angular resolution of the original large-scale array. The proposed MC algorithm exploits not only the low- rank structure of the signal subspace, but also the shift-invariance property of uniform linear arrays, which results in a better estimation of the signal subspace. In addition, the effect of MC on DOA estimation is discussed under the perturbation theory framework. Further, this approach is extended to devise a novel order estimation criterion for missing data scenario. The proposed source enumeration criterion is based on the chordal subspace distance between two sub-matrices extracted from the reconstructed matrix after using MC for increasing rank values. We show that the proposed order estimation criterion performs consistently with a very few available entries in the data matrix.This work was supported by the Ministerio de Ciencia e Innovación (MICINN) of Spain, under grants TEC2016-75067-C4-4-R (CARMEN) and BES-2017-080542

High-resolution modal analysis

Usual modal analysis techniques are based on the Fourier transform. Due to the Delta T . Delta f limitation, they perform poorly when the modal overlap mu exceeds 30%. A technique based on a high-resolution analysis algorithm and an order-detection method is presented here, with the aim of filling the gap between the low- and the high-frequency domains (30%<mu<100%). A pseudo-impulse force is applied at points of interests of a structure and the response is measured at a given point. For each pair of measurements, the impulse response of the structure is retrieved by deconvolving the pseudo-impulse force and filtering the response with the result. Following conditioning treatments, the reconstructed impulse response is analysed in different frequency-bands. In each frequency-band, the number of modes is evaluated, the frequencies and damping factors are estimated, and the complex amplitudes are finally extracted. As examples of application, the separation of the twin modes of a square plate and the partial modal analyses of aluminium plates up to a modal overlap of 70% are presented. Results measured with this new method and those calculated with an improved Rayleigh method match closely

A parametric method for pitch estimation of piano tones

The efficiency of most pitch estimation methods declines when the analyzed frame is shortened and/or when a wide fundamental frequency (F0) range is targeted. The technique proposed herein jointly uses a periodicity analysis and a spectral matching process to improve the F0 estimation performance in such an adverse context: a 60ms-long data frame together with the whole, 7 1 /4-octaves, piano tessitura. The enhancements are obtained thanks to a parametric approach which, among other things, models the inharmonicity of piano tones. The performance of the algorithm is assessed, is compared to the results obtained from other estimators and is discussed in order to characterize their behavior and typical misestimations. Index Terms — audio processing, pitch estimation 1

Vibrational and acoustical characteristics of the piano soundboard

International audienceThe vibrations of the soundboard of an upright piano in playing condition are investigated. It is first shown that the linear part of the response is at least 50 dB above its nonlinear component at normal levels of vibration. Given this essentially linear response, a modal identification is performed in the mid-frequency domain [300-2500] Hz by means of a novel high resolution modal analysis technique (Ege, Boutillon and David, JSV, 2009). The modal density of the spruce board varies between 0.05 and 0.01 modes/Hz and the mean loss factor is found to be approximately 2%. Below 1.1 kHz, the modal density is very close to that of a homogeneous isotropic plate with clamped boundary conditions. Higher in frequency, the soundboard behaves as a set of waveguides defined by the ribs. A numerical determination of the modal shapes by a finite-element method confirms that the waves are localised between the ribs. The dispersion law in the plate above 1.1 kHz is derived from a simple waveguide model. We present how the acoustical coincidence scheme is modified in comparison with that of thin plates. The consequences in terms of radiation of the soundboard in the treble range of the instrument are also discussed