We propose quantum subroutines for the simplex method that avoid classical computation of the basis inverse. We show how to quantize all steps of the simplex algorithm, including checking optimality, unboundedness, and identifying a pivot (i.e., pricing the columns and performing the ratio test) according to Dantzig's rule or the steepest edge rule. The quantized subroutines obtain a polynomial speedup in the dimension of the problem, but have worse dependence on other numerical parameters. For example, for a problem with $m$ constraints, $n$ variables, at most $d_c$ nonzero elements per column of the costraint matrix, at most $d$ nonzero elements per column or row of the basis, basis condition number $\kappa$, and optimality tolerance $\epsilon$, pricing can be performed in $\tilde{O}(\frac{1}{\epsilon}\kappa d \sqrt{n}(d_c n + d m))$ time, where the $\tilde{O}$ notation hides polylogarithmic factors; classically, pricing requires $O(d_c^{0.7} m^{1.9} + m^{2 + o(1)} + d_c n)$ time in the worst case using the fastest known algorithm for sparse matrix multiplication. For well-conditioned sparse problems the quantum subroutines scale better in $m$ and $n$, and may therefore have an advantage for very large problems. The running time of the quantum subroutines can be improved if the constraint matrix admits an efficient algorithmic description, or if quantum RAM is available.
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We present a novel sequential Monte Carlo approach to online smoothing of additive functionals in a very general class of path-space models. Hitherto, the solutions proposed in the literature suffer from either long-term numerical instability due to particle-path degeneracy or, in the case that degeneracy is remedied by particle approximation of the so-called backward kernel, high computational demands. In order to balance optimally computational speed against numerical stability, we propose to furnish a (fast) naive particle smoother, propagating recursively a sample of particles and associated smoothing statistics, with an adaptive backward-sampling-based updating rule which allows the number of (costly) backward samples to be kept at a minimum. This yields a new, function-specific additive smoothing algorithm, AdaSmooth, which is computationally fast, numerically stable and easy to implement. The algorithm is provided with rigorous theoretical results guaranteeing its consistency, asymptotic normality and long-term stability as well as numerical results demonstrating empirically the clear superiority of AdaSmooth to existing algorithms.
The existing discrete variational derivative method is only second-order accurate and fully implicit. In this paper, we propose a framework to construct an arbitrary high-order implicit (original) energy stable scheme and a second-order semi-implicit (modified) energy stable scheme. Combined with the Runge--Kutta process, we can build an arbitrary high-order and unconditionally (original) energy stable scheme based on the discrete variational derivative method. The new energy stable scheme is implicit and leads to a large sparse nonlinear algebraic system at each time step, which can be efficiently solved by using an inexact Newton type algorithm. To avoid solving nonlinear algebraic systems, we then present a relaxed discrete variational derivative method, which can construct second-order, linear, and unconditionally (modified) energy stable schemes. Several numerical simulations are performed to investigate the efficiency, stability, and accuracy of the newly proposed schemes.
Solving large systems of equations is a challenge for modeling natural phenomena, such as simulating subsurface flow. To avoid systems that are intractable on current computers, it is often necessary to neglect information at small scales, an approach known as coarse-graining. For many practical applications, such as flow in porous, homogenous materials, coarse-graining offers a sufficiently-accurate approximation of the solution. Unfortunately, fractured systems cannot be accurately coarse-grained, as critical network topology exists at the smallest scales, including topology that can push the network across a percolation threshold. Therefore, new techniques are necessary to accurately model important fracture systems. Quantum algorithms for solving linear systems offer a theoretically-exponential improvement over their classical counterparts, and in this work we introduce two quantum algorithms for fractured flow. The first algorithm, designed for future quantum computers which operate without error, has enormous potential, but we demonstrate that current hardware is too noisy for adequate performance. The second algorithm, designed to be noise resilient, already performs well for problems of small to medium size (order 10 to 1000 nodes), which we demonstrate experimentally and explain theoretically. We expect further improvements by leveraging quantum error mitigation and preconditioning.
This work proposes a fast iterative method for local steric Poisson--Boltzmann (PB) theories, in which the electrostatic potential is governed by the Poisson's equation and ionic concentrations satisfy equilibrium conditions. To present the method, we focus on a local steric PB theory derived from a lattice-gas model, as an example. The advantages of the proposed method in efficiency are achieved by treating ionic concentrations as scalar implicit functions of the electrostatic potential, though such functions are only numerically achievable. The existence, uniqueness, boundness, and smoothness of such functions are rigorously established. A Newton iteration method with truncation is proposed to solve a nonlinear system discretized from the generalized PB equations. The existence and uniqueness of the solution to the discretized nonlinear system are established by showing that it is a unique minimizer of a constructed convex energy. Thanks to the boundness of ionic concentrations, truncation bounds for the potential are obtained by using the extremum principle. The truncation step in iterations is shown to be energy and error decreasing. To further speed-up computations, we propose a novel precomputing-interpolation strategy, which is applicable to other local steric PB theories and makes the proposed methods for solving steric PB theories as efficient as for solving the classical PB theory. Analysis on the Newton iteration method with truncation shows local quadratic convergence for the proposed numerical methods. Applications to realistic biomolecular solvation systems reveal that counterions with steric hindrance stratify in an order prescribed by the parameter of ionic valence-to-volume ratio. Finally, we remark that the proposed iterative methods for local steric PB theories can be readily incorporated in well-known classical PB solvers.
In this paper, we develop the constrained energy minimizing generalized multiscale finite element method (CEM-GMsFEM) with mixed boundary conditions (Dirichlet and Neumann) for the elasticity equations in high contrast media. By a special treatment of mixed boundary conditions separately, and combining the construction of the relaxed and constraint version of the CEM-GMsFEM, we discover that the method offers some advantages such as the independence of the target region's contrast from precision, while the sizes of oversampling domains have a significant impact on numerical accuracy. Moreover, to our best knowledge, this is the first proof of the convergence of the CEM-GMsFEM with mixed boundary conditions for the elasticity equations given. Some numerical experiments are provided to demonstrate the method's performance.
The growing availability and usage of low precision foating point formats has attracts many interests of developing lower or mixed precision algorithms for scientific computing problems. In this paper we investigate the possibility of exploiting lower precision computing in LSQR for solving discrete linear ill-posed problems. We analyze the choice of proper computing precisions in the two main parts of LSQR, including the construction of Lanczos vectors and updating procedure of iterative solutions. We show that, under some mild conditions, the Lanczos vectors can be computed using single precision without loss of any accuracy of final regularized solutions as long as the noise level is not extremely small. We also show that the most time consuming part for updating iterative solutions can be performed using single precision without sacrificing any accuracy. The results indicate that the most time consuming parts of the algorithm can be implemented using single precision, and thus the performance of LSQR for solving discrete linear ill-posed problems can be significantly enhanced. Numerical experiments are made for testing the single precision variants of LSQR and confirming our results.
The goal of cryptocurrencies is decentralization. In principle, all currencies have equal status. Unlike traditional stock markets, there is no default currency of denomination (fiat), thus the trading pairs can be set freely. However, it is impractical to set up a trading market between every two currencies. In order to control management costs and ensure sufficient liquidity, we must give priority to covering those large-volume trading pairs and ensure that all coins are reachable. We note that this is an optimization problem. Its particularity lies in: 1) the trading volume between most (>99.5%) possible trading pairs cannot be directly observed. 2) It satisfies the connectivity constraint, that is, all currencies are guaranteed to be tradable. To solve this problem, we use a two-stage process: 1) Fill in missing values based on a regularized, truncated eigenvalue decomposition, where the regularization term is used to control what extent missing values should be limited to zero. 2) Search for the optimal trading pairs, based on a branch and bound process, with heuristic search and pruning strategies. The experimental results show that: 1) If the number of denominated coins is not limited, we will get a more decentralized trading pair settings, which advocates the establishment of trading pairs directly between large currency pairs. 2) There is a certain room for optimization in all exchanges. The setting of inappropriate trading pairs is mainly caused by subjectively setting small coins to quote, or failing to track emerging big coins in time. 3) Too few trading pairs will lead to low coverage; too many trading pairs will need to be adjusted with markets frequently. Exchanges should consider striking an appropriate balance between them.
There has been a recent surge in the field of Explainable AI (XAI) which tackles the problem of providing insights into the behavior of black-box machine learning models. Within this field, \textit{feature attribution} encompasses methods which assign relevance scores to input features and visualize them as a heatmap. Designing flexible accelerators for multiple such algorithms is challenging since the hardware mapping of these algorithms has not been studied yet. In this work, we first analyze the dataflow of gradient backpropagation based feature attribution algorithms to determine the resource overhead required over inference. The gradient computation is optimized to minimize the memory overhead. Second, we develop a High-Level Synthesis (HLS) based configurable FPGA design that is targeted for edge devices and supports three feature attribution algorithms. Tile based computation is employed to maximally use on-chip resources while adhering to the resource constraints. Representative CNNs are trained on CIFAR-10 dataset and implemented on multiple Xilinx FPGAs using 16-bit fixed-point precision demonstrating flexibility of our library. Finally, through efficient reuse of allocated hardware resources, our design methodology demonstrates a pathway to repurpose inference accelerators to support feature attribution with minimal overhead, thereby enabling real-time XAI on the edge.
We introduce an $r-$adaptive algorithm to solve Partial Differential Equations using a Deep Neural Network. The proposed method restricts to tensor product meshes and optimizes the boundary node locations in one dimension, from which we build two- or three-dimensional meshes. The method allows the definition of fixed interfaces to design conforming meshes, and enables changes in the topology, i.e., some nodes can jump across fixed interfaces. The method simultaneously optimizes the node locations and the PDE solution values over the resulting mesh. To numerically illustrate the performance of our proposed $r-$adaptive method, we apply it in combination with a collocation method, a Least Squares Method, and a Deep Ritz Method. We focus on the latter to solve one- and two-dimensional problems whose solutions are smooth, singular, and/or exhibit strong gradients.
As soon as abstract mathematical computations were adapted to computation on digital computers, the problem of efficient representation, manipulation, and communication of the numerical values in those computations arose. Strongly related to the problem of numerical representation is the problem of quantization: in what manner should a set of continuous real-valued numbers be distributed over a fixed discrete set of numbers to minimize the number of bits required and also to maximize the accuracy of the attendant computations? This perennial problem of quantization is particularly relevant whenever memory and/or computational resources are severely restricted, and it has come to the forefront in recent years due to the remarkable performance of Neural Network models in computer vision, natural language processing, and related areas. Moving from floating-point representations to low-precision fixed integer values represented in four bits or less holds the potential to reduce the memory footprint and latency by a factor of 16x; and, in fact, reductions of 4x to 8x are often realized in practice in these applications. Thus, it is not surprising that quantization has emerged recently as an important and very active sub-area of research in the efficient implementation of computations associated with Neural Networks. In this article, we survey approaches to the problem of quantizing the numerical values in deep Neural Network computations, covering the advantages/disadvantages of current methods. With this survey and its organization, we hope to have presented a useful snapshot of the current research in quantization for Neural Networks and to have given an intelligent organization to ease the evaluation of future research in this area.
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