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In sampling-based Bayesian models of brain function, neural activities are assumed to be samples from probability distributions that the brain uses for probabilistic computation. However, a comprehensive understanding of how mechanistic models of neural dynamics can sample from arbitrary distributions is still lacking. We use tools from functional analysis and stochastic differential equations to explore the minimum architectural requirements for $\textit{recurrent}$ neural circuits to sample from complex distributions. We first consider the traditional sampling model consisting of a network of neurons whose outputs directly represent the samples (sampler-only network). We argue that synaptic current and firing-rate dynamics in the traditional model have limited capacity to sample from a complex probability distribution. We show that the firing rate dynamics of a recurrent neural circuit with a separate set of output units can sample from an arbitrary probability distribution. We call such circuits reservoir-sampler networks (RSNs). We propose an efficient training procedure based on denoising score matching that finds recurrent and output weights such that the RSN implements Langevin sampling. We empirically demonstrate our model's ability to sample from several complex data distributions using the proposed neural dynamics and discuss its applicability to developing the next generation of sampling-based brain models.

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We investigate the descriptive complexity of a class of neural networks with unrestricted topologies and piecewise polynomial activation functions. We consider the general scenario where the running time is unlimited and floating-point numbers are used for simulating reals. We characterize these neural networks with a rule-based logic for Boolean networks. In particular, we show that the sizes of the neural networks and the corresponding Boolean rule formulae are polynomially related. In fact, in the direction from Boolean rules to neural networks, the blow-up is only linear. We also analyze the delays in running times due to the translations. In the translation from neural networks to Boolean rules, the time delay is polylogarithmic in the neural network size and linear in time. In the converse translation, the time delay is linear in both factors. We also obtain translations between the rule-based logic for Boolean networks, the diamond-free fragment of modal substitution calculus and a class of recursive Boolean circuits where the number of input and output gates match.

Rational best approximations (in a Chebyshev sense) to real functions are characterized by an equioscillating approximation error. Similar results do not hold true for rational best approximations to complex functions in general. In the present work, we consider unitary rational approximations to the exponential function on the imaginary axis, which map the imaginary axis to the unit circle. In the class of unitary rational functions, best approximations are shown to exist, to be uniquely characterized by equioscillation of a phase error, and to possess a super-linear convergence rate. Furthermore, the best approximations have full degree (i.e., non-degenerate), achieve their maximum approximation error at points of equioscillation, and interpolate at intermediate points. Asymptotic properties of poles, interpolation nodes, and equioscillation points of these approximants are studied. Three algorithms, which are found very effective to compute unitary rational approximations including candidates for best approximations, are sketched briefly. Some consequences to numerical time-integration are discussed. In particular, time propagators based on unitary best approximants are unitary, symmetric and A-stable.

Geometric deep learning refers to the scenario in which the symmetries of a dataset are used to constrain the parameter space of a neural network and thus, improve their trainability and generalization. Recently this idea has been incorporated into the field of quantum machine learning, which has given rise to equivariant quantum neural networks (EQNNs). In this work, we investigate the role of classical-to-quantum embedding on the performance of equivariant quantum convolutional neural networks (EQCNNs) for the classification of images. We discuss the connection between the data embedding method and the resulting representation of a symmetry group and analyze how changing representation affects the expressibility of an EQCNN. We numerically compare the classification accuracy of EQCNNs with three different basis-permuted amplitude embeddings to the one obtained from a non-equivariant quantum convolutional neural network (QCNN). Our results show that all the EQCNNs achieve higher classification accuracy than the non-equivariant QCNN for small numbers of training iterations, while for large iterations this improvement crucially depends on the used embedding. It is expected that the results of this work can be useful to the community for a better understanding of the importance of data embedding choice in the context of geometric quantum machine learning.

In spatial blind source separation the observed multivariate random fields are assumed to be mixtures of latent spatially dependent random fields. The objective is to recover latent random fields by estimating the unmixing transformation. Currently, the algorithms for spatial blind source separation can only estimate linear unmixing transformations. Nonlinear blind source separation methods for spatial data are scarce. In this paper we extend an identifiable variational autoencoder that can estimate nonlinear unmixing transformations to spatially dependent data and demonstrate its performance for both stationary and nonstationary spatial data using simulations. In addition, we introduce scaled mean absolute Shapley additive explanations for interpreting the latent components through nonlinear mixing transformation. The spatial identifiable variational autoencoder is applied to a geochemical dataset to find the latent random fields, which are then interpreted by using the scaled mean absolute Shapley additive explanations. Finally, we illustrate how the proposed method can be used as a pre-processing method when making multivariate predictions.

We propose, analyze, and test new iterative solvers for large-scale systems of linear algebraic equations arising from the finite element discretization of reduced optimality systems defining the finite element approximations to the solution of elliptic tracking-type distributed optimal control problems with both the standard $L_2$ and the more general energy regularizations. If we aim at an approximation of the given desired state $y_d$ by the computed finite element state $y_h$ that asymptotically differs from $y_d$ in the order of the best $L_2$ approximation under acceptable costs for the control, then the optimal choice of the regularization parameter $\varrho$ is linked to the mesh-size $h$ by the relations $\varrho=h^4$ and $\varrho=h^2$ for the $L_2$ and the energy regularization, respectively. For this setting, we can construct efficient parallel iterative solvers for the reduced finite element optimality systems. These results can be generalized to variable regularization parameters adapted to the local behavior of the mesh-size that can heavily change in case of adaptive mesh refinement. Similar results can be obtained for the space-time finite element discretization of the corresponding parabolic and hyperbolic optimal control problems.

This thesis explores the application of Plane Wave Discontinuous Galerkin (PWDG) methods for the numerical simulation of electromagnetic scattering by periodic structures. Periodic structures play a pivotal role in various engineering and scientific applications, including antenna design, metamaterial characterization, and photonic crystal analysis. Understanding and accurately predicting the scattering behavior of electromagnetic waves from such structures is crucial in optimizing their performance and advancing technological advancements. The thesis commences with an overview of the theoretical foundations of electromagnetic scattering by periodic structures. This theoretical dissertation serves as the basis for formulating the PWDG method within the context of wave equation. The DtN operator is presented and it is used to derive a suitable boundary condition. The numerical implementation of PWDG methods is discussed in detail, emphasizing key aspects such as basis function selection and boundary conditions. The algorithm's efficiency is assessed through numerical experiments. We then present the DtN-PWDG method, which is discussed in detail and is used to derive numerical solutions of the scattering problem. A comparison with the finite element method (FEM) is presented. In conclusion, this thesis demonstrates that PWDG methods are a powerful tool for simulating electromagnetic scattering by periodic structures.

Introducing a coupling framework reminiscent of FETI methods, but here on abstract form, we establish conditions for stability and minimal requirements for well-posedness on the continuous level, as well as conditions on local solvers for the approximation of subproblems. We then discuss stability of the resulting Lagrange multiplier methods and show stability under a mesh conditions between the local discretizations and the mortar space. If this condition is not satisfied we show how a stabilization, acting only on the multiplier can be used to achieve stability. The design of preconditioners of the Schur complement system is discussed in the unstabilized case. Finally we discuss some applications that enter the framework.

This work puts forth low-complexity Riemannian subspace descent algorithms for the minimization of functions over the symmetric positive definite (SPD) manifold. Different from the existing Riemannian gradient descent variants, the proposed approach utilizes carefully chosen subspaces that allow the update to be written as a product of the Cholesky factor of the iterate and a sparse matrix. The resulting updates avoid the costly matrix operations like matrix exponentiation and dense matrix multiplication, which are generally required in almost all other Riemannian optimization algorithms on SPD manifold. We further identify a broad class of functions, arising in diverse applications, such as kernel matrix learning, covariance estimation of Gaussian distributions, maximum likelihood parameter estimation of elliptically contoured distributions, and parameter estimation in Gaussian mixture model problems, over which the Riemannian gradients can be calculated efficiently. The proposed uni-directional and multi-directional Riemannian subspace descent variants incur per-iteration complexities of $O(n)$ and $O(n^2)$ respectively, as compared to the $O(n^3)$ or higher complexity incurred by all existing Riemannian gradient descent variants. The superior runtime and low per-iteration complexity of the proposed algorithms is also demonstrated via numerical tests on large-scale covariance estimation and matrix square root problems. MATLAB code implementation is publicly available on GitHub : //github.com/yogeshd-iitk/subspace_descent_over_SPD_manifold

Simulation-based inference (SBI) provides a powerful framework for inferring posterior distributions of stochastic simulators in a wide range of domains. In many settings, however, the posterior distribution is not the end goal itself -- rather, the derived parameter values and their uncertainties are used as a basis for deciding what actions to take. Unfortunately, because posterior distributions provided by SBI are (potentially crude) approximations of the true posterior, the resulting decisions can be suboptimal. Here, we address the question of how to perform Bayesian decision making on stochastic simulators, and how one can circumvent the need to compute an explicit approximation to the posterior. Our method trains a neural network on simulated data and can predict the expected cost given any data and action, and can, thus, be directly used to infer the action with lowest cost. We apply our method to several benchmark problems and demonstrate that it induces similar cost as the true posterior distribution. We then apply the method to infer optimal actions in a real-world simulator in the medical neurosciences, the Bayesian Virtual Epileptic Patient, and demonstrate that it allows to infer actions associated with low cost after few simulations.

We hypothesize that due to the greedy nature of learning in multi-modal deep neural networks, these models tend to rely on just one modality while under-fitting the other modalities. Such behavior is counter-intuitive and hurts the models' generalization, as we observe empirically. To estimate the model's dependence on each modality, we compute the gain on the accuracy when the model has access to it in addition to another modality. We refer to this gain as the conditional utilization rate. In the experiments, we consistently observe an imbalance in conditional utilization rates between modalities, across multiple tasks and architectures. Since conditional utilization rate cannot be computed efficiently during training, we introduce a proxy for it based on the pace at which the model learns from each modality, which we refer to as the conditional learning speed. We propose an algorithm to balance the conditional learning speeds between modalities during training and demonstrate that it indeed addresses the issue of greedy learning. The proposed algorithm improves the model's generalization on three datasets: Colored MNIST, Princeton ModelNet40, and NVIDIA Dynamic Hand Gesture.

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