A large class of machine learning techniques requires the solution of optimization problems involving spectral functions of parametric matrices, e.g.

A large class of machine learning techniques requires the solution of optimization problems involving spectral functions of parametric matrices, e.g.

Unfortunately, computing the gradient of a spectral function is generally of cubic complexity, as such gradient descent methods are rather expensive for optimizing objectives involving the spectral function.

Unfortunately, computing the gradient of a spectral function is generally of cubic complexity, as such gradient descent methods are rather expensive for optimizing objectives involving the spectral function.

Analytic continuation aims to reconstruct real-time spectral functions from imaginary-time Green's functions; however, this process is notoriously ill-posed and challenging to solve. We propose a novel neural network architecture, named the Feature Learning Network (FL-net), to enhance the prediction accuracy of spectral functions, achieving an improvement of at least $20\%$ over traditional methods, such as the Maximum Entropy Method (MEM), and previous neural network approaches. Furthermore, we develop an analytical method to evaluate the robustness of the proposed network. Using this method, we demonstrate that increasing the hidden dimensionality of FL-net, while leading to lower loss, results in decreased robustness. Overall, our model provides valuable insights into effectively addressing the complex challenges associated with analytic continuation.

This paper presents a study of the effectiveness of Neural Network (NN) techniques for deconvolution inverse problems relevant for applications in Quantum Field Theory, but also in more general contexts. We consider NN's asymptotic limits, corresponding to Gaussian Processes (GPs), where non-linearities in the parameters of the NN can be neglected. Using these resulting GPs, we address the deconvolution inverse problem in the case of a quantum harmonic oscillator simulated through Monte Carlo techniques on a lattice. In this simple toy model, the results of the inversion can be compared with the known analytical solution. Our findings indicate that solving the inverse problem with a NN yields less performing results than those obtained using the GPs derived from NN's asymptotic limits. Furthermore, we observe the trained NN's accuracy approaching that of GPs with increasing layer width. Notably, one of these GPs defies interpretation as a probabilistic model, offering a novel perspective compared to established methods in the literature. Our results suggest the need for detailed studies of the training dynamics in more realistic set-ups.

Integrating deep learning with the search for new electron-phonon superconductors represents a burgeoning field of research, where the primary challenge lies in the computational intensity of calculating the electron-phonon spectral function, $\alpha^2F(\omega)$, the essential ingredient of Midgal-Eliashberg theory of superconductivity. To overcome this challenge, we adopt a two-step approach. First, we compute $\alpha^2F(\omega)$ for 818 dynamically stable materials. We then train a deep-learning model to predict $\alpha^2F(\omega)$, using an unconventional training strategy to temper the model's overfitting, enhancing predictions. Specifically, we train a Bootstrapped Ensemble of Tempered Equivariant graph neural NETworks (BETE-NET), obtaining an MAE of 0.21, 45 K, and 43 K for the Eliashberg moments derived from $\alpha^2F(\omega)$: $\lambda$, $\omega_{\log}$, and $\omega_{2}$, respectively, yielding an MAE of 2.5 K for the critical temperature, $T_c$. Further, we incorporate domain knowledge of the site-projected phonon density of states to impose inductive bias into the model's node attributes and enhance predictions. This methodological innovation decreases the MAE to 0.18, 29 K, and 28 K, respectively, yielding an MAE of 2.1 K for $T_c$. We illustrate the practical application of our model in high-throughput screening for high-$T_c$ materials. The model demonstrates an average precision nearly five times higher than random screening, highlighting the potential of ML in accelerating superconductor discovery. BETE-NET accelerates the search for high-$T_c$ superconductors while setting a precedent for applying ML in materials discovery, particularly when data is limited.

In covariance matrix estimation, one of the challenges lies in finding a suitable model and an efficient estimation method. Two commonly used modelling approaches in the literature involve imposing linear restrictions on the covariance matrix or its inverse. Another approach considers linear restrictions on the matrix logarithm of the covariance matrix. In this paper, we present a general framework for linear restrictions on different transformations of the covariance matrix, including the mentioned examples. Our proposed estimation method solves a convex problem and yields an M-estimator, allowing for relatively straightforward asymptotic and finite sample analysis. After developing the general theory, we focus on modelling correlation matrices and on sparsity. Our geometric insights allow to extend various recent results in covariance matrix modelling. This includes providing unrestricted parametrizations of the space of correlation matrices, which is alternative to a recent result utilizing the matrix logarithm.