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At least 271 records · Page 15

Symmetry-Based Structured Matrices for Efficient Approximately Equivariant Networks

There has been much recent interest in designing symmetry-aware neural networks (NNs) exhibiting relaxed equivariance. Such NNs aim to interpolate between being exactly equivariant and being fully flexible, affording consistent performance benefits. In a separate line of work, certain structured parameter matrices -- those with displacement structure, characterized by low displacement rank (LDR) -- have been used to design small-footprint NNs. Displacement structure enables fast function and gradient evaluation, but permits accurate approximations via compression primarily to classical convolutional neural networks (CNNs). In this work, we propose a general framework -- based on a novel construction of symmetry-based structured matrices -- to build approximately equivariant NNs with significantly reduced parameter counts. Our framework integrates the two aforementioned lines of work via the use of so-called Group Matrices (GMs), a forgotten precursor to the modern notion of regular representations of finite groups. GMs allow the design of structured matrices -- resembling LDR matrices -- which generalize the linear operations of a classical CNN from cyclic groups to general finite groups and their homogeneous spaces. We show that GMs can be employed to extend all the elementary operations of CNNs to general discrete groups. Further, the theory of structured matrices based on GMs provides a generalization of LDR theory focussed on matrices with cyclic structure, providing a tool for implementing approximate equivariance for discrete groups. We test GM-based architectures on a variety of tasks in the presence of relaxed symmetry. We report that our framework consistently performs competitively compared to approximately equivariant NNs, and other structured matrix-based compression frameworks, sometimes with a one or two orders of magnitude lower parameter count.

Samudre, Ashwin↗

Introducing the embedded random phase approximation: H 2 dissociative adsorption on Cu(111) as an exemplar

The random phase approximation (RPA) as a means of treating electron correlation recently has been shown to outperform standard density functional theory (DFT) approximations in a variety of cases. However, the computational cost of the RPA is substantially more than DFT, especially when aiming to study extended surfaces. Properly accounting for sufficient surface ensemble size, Brillouin zone sampling, and vacuum separation of periodic images in standard periodic-planewave-based DFT code raises the cost to achieve converged results. Here, we show that sub-system embedding schemes enable use of the RPA for modeling heterogeneous reactions at reduced computational cost. Further, we explore two different embedded RPA (emb-RPA) approaches, periodic emb-RPA and cluster emb-RPA. We use the (experimentally and theoretically) well-studied H 2 dissociative adsorption on Cu(111) as our exemplar, and first perform full periodic RPA calculations as a benchmark. The full RPA results match well the semi-empirical barrier fit to experimental observables and others derived from high-level computations, e.g., from recent embedded n-electron valence second order perturbation theory [Zhao et al., J. Chem. Theory Comput. 16(11), 7078–7088 (2020)] and quantum Monte Carlo [Doblhoff-Dier et al., J. Chem. Theory Comput. 13(7), 3208–3219 (2017)] simulations. Among the two emb-RPA approaches tested, the cluster emb-RPA accurately reproduces the energy profile (maximum error of 50 meV along the reaction pathway) while reducing the computational cost by approximately two orders of magnitude. We therefore expect that the embedded cluster approach will enable wider RPA implementation in heterogeneous catalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Approximate inverse-based block preconditioners in poroelasticity

We focus on the fully implicit solution of the linear systems arising from a three-field mixed finite element approximation of Biot’s poroleasticity equations. The objective is to develop algebraic block preconditioners for the efficient solution of such systems by Krylov subspace methods. In this work, we investigate the use of approximate inverse-based techniques to decouple the native system of equations and obtain explicit sparse approximations of the Schur complements related to the physics-based partitioning of the unknowns by field type. Here, the proposed methods are tested in various numerical experiments including real-world applications dealing with petroleum and geotechnical engineering.

54 ENVIRONMENTAL SCIENCES↗

Revisiting the ODE Method for Recursive Algorithms: Fast Convergence Using Quasi Stochastic Approximation

Several decades ago, Profs. Sean Meyn and Lei Guo were postdoctoral fellows at ANU, where they shared interest in recursive algorithms. It seems fitting to celebrate Lei Guo's 60th birthday with a review of the ODE Method and its recent evolution. The method has been regarded as a technique for algorithm analysis. It is argued that this viewpoint is backwards: The original stochastic approximation method was surely motivated by an ODE, and tools for analysis came much later (based on establishing robustness of Euler approximations). The paper presents a brief survey of recent research in machine learning that shows the power of algorithm design in continuous time, following by careful approximation to obtain a practical recursive algorithm. While these methods are usually presented in a stochastic setting, this is not a prerequisite. In fact, recent theory shows that rates of convergence can be dramatically accelerated by applying techniques inspired by quasi Monte-Carlo. Subject to conditions, the optimal rate of convergence can be obtained by applying the averaging technique of Polyak and Ruppert. The conditions are not universal, but theory suggests alternatives to achieve acceleration. The theory is illustrated with applications to gradient-free optimization, and policy gradient algorithms for reinforcement learning.

learning and adaptive systems in artificial intell↗

Simplifying activations with linear approximations in neural networks

A key step in Neural Networks is activation. Among the different types of activation functions, sigmoid, tanh, and others involve the usage of exponents for calculation. From a hardware perspective, exponential implementation implies the usage of Taylor series or repeated methods involving many addition, multiplication, and division steps, and as a result are power-hungry and consume many clock cycles. We implement a piecewise linear approximation of the sigmoid function as a replacement for standard sigmoid activation libraries. This approach provides a practical alternative by leveraging piecewise segmentation, which simplifies hardware implementation and improves computational efficiency. In this paper, we detail piecewise functions that can be implemented using linear approximations and their implications for overall model accuracy and performance gain. Our results show that for the DenseNet, ResNet, and GoogLeNet architectures, the piecewise linear approximation of the sigmoid function provides faster execution times compared to the standard TensorFlow sigmoid implementation while maintaining comparable accuracy. Specifically, for MNIST with DenseNet, accuracy reaches 99.91% (Piecewise) vs. 99.97% (Base) with up to 1.31x speedup in execution time. For CIFAR-10 with DenseNet, accuracy improves to 98.97% (Piecewise) vs. 99.40% (Base) while achieving 1.24x faster execution. Similarly, for CIFAR-100 with DenseNet, the accuracy is 97.93% (Piecewise) vs. 98.39% (Base), with a 1.18x execution time reduction. These results confirm the proposed method’s capability to efficiently process large-scale datasets and computationally demanding tasks, offering a practical means to accelerate deep learning models, including LSTMs, without compromising accuracy.

Activation function↗

Approximation rates of DeepONets for learning operators arising from advection–diffusion equations

Here we present the analysis of approximation rates of operator learning in Chen and Chen (1995) and Lu et al. (2021), where continuous operators are approximated by a sum of products of branch and trunk networks. In this work, we consider the rates of learning solution operators from both linear and nonlinear advection–diffusion equations with or without reaction. We find that the approximation rates depend on the architecture of branch networks as well as the smoothness of inputs and outputs of solution operators.

97 MATHEMATICS AND COMPUTING↗

Hole–hole Tamm–Dancoff-approximated density functional theory: A highly efficient electronic structure method incorporating dynamic and static correlation

The study of photochemical reaction dynamics requires accurate as well as computationally efficient electronic structure methods for the ground and excited states. While time-dependent density functional theory (TDDFT) is not able to capture static correlation, complete active space self-consistent field methods neglect much of the dynamic correlation. Hence, inexpensive methods that encompass both static and dynamic electron correlation effects are of high interest. Here, we revisit hole–hole Tamm–Dancoff approximated (hh-TDA) density functional theory for this purpose. The hh-TDA method is the hole–hole counterpart to the more established particle–particle TDA (pp-TDA) method, both of which are derived from the particle–particle random phase approximation (pp-RPA). In hh-TDA, the N-electron electronic states are obtained through double annihilations starting from a doubly anionic (N+2 electron) reference state. In this way, hh-TDA treats ground and excited states on equal footing, thus allowing for conical intersections to be correctly described. Furthermore, the treatment of dynamic correlation is introduced through the use of commonly employed density functional approximations to the exchange-correlation potential. Additionally, we show that hh-TDA is a promising candidate to efficiently treat the photochemistry of organic and biochemical systems that involve several low-lying excited states—particularly those with both low-lying ππ* and nπ* states where inclusion of dynamic correlation is essential to describe the relative energetics. In contrast to the existing literature on pp-TDA and pp-RPA, we employ a functional-dependent choice for the response kernel in pp- and hh-TDA, which closely resembles the response kernels occurring in linear response and collinear spin-flip TDDFT.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Electronic structure and optical properties of quantum crystals from first principles calculations in the Born–Oppenheimer approximation

In this work, we develop a formalism to accurately account for the renormalization of the electronic structure due to quantum and thermal nuclear motions within the Born–Oppenheimer approximation. We focus on the fundamental energy gap obtained from electronic addition and removal energies from quantum Monte Carlo calculations in either the canonical or grand-canonical ensembles. The formalism applies as well to effective single electron theories such as those based on density functional theory. We show that the electronic (Bloch) crystal momentum can be restored by marginalizing the total electron–ion wave function with respect to the nuclear equilibrium distribution, and we describe an explicit procedure to establish the band structure of electronic excitations for quantum crystals within the Born–Oppenheimer approximation. Based on the Kubo–Greenwood equation, we discuss the effects of nuclear motion on optical conductivity. Our methodology applies to the low temperature regime where nuclear motion is quantized and, in general, differs from the semi-classical approximation. We apply our method to study the electronic structure of C2/c-24 crystalline hydrogen at 200 K and 250 GPa and discuss the optical absorption profile of hydrogen crystals at 200 K and carbon diamond at 297 K.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Layer-dependent topological phase in a two-dimensional quasicrystal and approximant

The electronic and topological properties of materials are derived from the interplay between crystalline symmetry and dimensionality. Simultaneously introducing “forbidden” symmetries via quasiperiodic ordering with low dimensionality into a material system promises the emergence of new physical phenomena. Here, we isolate a two-dimensional (2D) chalcogenide quasicrystal and approximant, and investigate their electronic and topological properties. The 2D layers of the materials with a composition close to Ta 1.6 Te, derived from a layered transition metal dichalcogenide, are isolated with standard exfoliation techniques, and investigated with electron diffraction and atomic resolution scanning transmission electron microscopy. Density functional theory calculations and symmetry analysis of the large unit cell crystalline approximant of the quasicrystal, Ta 21 Te 13 , reveal the presence of symmetry-protected nodal crossings in the quasicrystalline and approximant phases, whose presence is tunable by layer number. Our study provides a platform for the exploration of physics in quasicrystalline, low-dimensional materials and the interconnected nature of topology, dimensionality, and symmetry in electronic systems.

36 MATERIALS SCIENCE↗

Spatial non-locality of electronic correlations beyond GW approximation

The question of spatial locality of electronic correlations beyond GW approximation is one of the central issues of the famous combination of GW and dynamical mean field theory, GW+DMFT. In this study, the above question is addressed directly (for the first time) by performing calculations with and without assumption of locality of the corresponding diagrams. For this purpose we use sc(GW+G3W2) approach where the higher order part (G3W2) is evaluated with fully momentum dependent Green's function G and screened interaction W and with "local" variant, where the single site approximation is assumed for both G and W. For all three materials studied in this work (NiO, α-Ce, LiFeAs), we have found the spatial non-locality effects to be strong. For NiO and LiFeAs they, in fact, are decisive for the proper evaluation of vertex corrections. The results of this study have direct impact on our understanding of approximations made in practical implementations of GW+DMFT method, where all diagrams beyond GW (DMFT part) are assumed to be local. Taking into account the fact that the first diagrams beyond GW represent the most important contribution also in GW+DMFT calculations, we conclude that the basic assumption of GW+DMFT, namely the locality of diagrams evaluated in the DMFT part, is not as good as it is believed to be.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Adiabatic approximation and Aharonov-Casher bands in twisted homobilayer transition metal dichalcogenides

Topological flat moiré bands with nearly ideal quantum geometry have been identified in homobilayer transition metal dichalcogenide moiré superlattices, and are thought to be crucial for understanding the fractional Chern insulating states recently observed therein. Previous study proposed viewing the system using an adiabatic approximation that replaces the position dependence of the layer spinor with a nonuniform periodic effective magnetic field. When the local zero-point kinetic energy of this magnetic field cancels identically against that of an effective Zeeman energy, a Bloch-band version of Aharonov-Casher zero-energy modes, which we refer to as Aharonov-Casher band, emerges leading to ideal quantum geometry. Here, we critically examine the validity of the adiabatic approximation and identify the parameter regimes under which Aharonov-Casher bands emerge. We show that the adiabatic approximation is accurate for a wide range of parameters including those realized in experiments. Furthermore, we show that while the cancellation leading to the emergence of Aharonov-Casher bands is generally not possible beyond the leading Fourier harmonic, the leading harmonic is the dominant term in the Fourier expansions of the zero-point kinetic energy and Zeeman energy. Finally, the leading harmonic expansion accurately captures the trend of the bandwidth and quantum geometry, although it may fail to quantitatively reproduce more detailed information about the bands such as the Berry curvature distribution.

36 MATERIALS SCIENCE↗

Performance Evaluations of Noisy Approximate Quantum Fourier Arithmetic

The Quantum Fourier Transform (QFT) grants competitive advantages, especially in resource usage and circuit approximation, for performing arithmetic operations on quantum computers, and offers a potential route towards a numerical quantum-computational paradigm. In this paper, we utilize efficient techniques to implement QFT-based integer addition and multiplications. These operations are fundamental to various quantum applications including Shor’s algorithm, weighted sum optimization problems in data processing and machine learning and quantum algorithms requiring inner products. We carry out performance evaluations of these implementations based on IBM’s superconducting qubit architecture using different compatible noise models. We isolate the sensitivity of the component quantum circuits on both one-/two-qubit gate error rates, and the number of the arithmetic operands’ superposed integer states. We analyze performance, and identify the most effective approximation depths for quantum add and quantum multiply within the given context. We observe significant dependency of the optimal approximation depth on the degree of machine noise and the number of superposed states in certain performance regimes. Finally, we elaborate on the algorithmic challenges - relevant to signed, unsigned, modular and non-modular versions - that could also be applied to current implementations of QFT-based subtraction, division, exponentiation, and their potential tensor extensions. Here, we analyze performance trends in our results and speculate on possible future development within this computational paradigm.

97 MATHEMATICS AND COMPUTING↗

Network-Level Optimization for Unbalanced Power Distribution System: Approximation and Relaxation

The nonlinear programming (NLP) problem to solve distribution-level optimal power flow (D-OPF) poses convergence issues and does not scale well for unbalanced distribution systems. The existing scalable D-OPF algorithms either use approximations that are not valid for an unbalanced power distribution system, or apply relaxation techniques to the nonlinear power flow equations that do not guarantee a feasible power flow solution. In this paper, we propose scalable D-OPF algorithms that simultaneously achieve optimal and feasible solutions by solving multiple iterations of approximate, or relaxed, D-OPF subproblems of low complexity. The first algorithm is based on a successive linear approximation of the nonlinear power flow equations around the current operating point, where the D-OPF solution is obtained by solving multiple iterations of a linear programming (LP) problem. The second algorithm is based on the relaxation of the nonlinear power flow equations as conic constraints together with directional constraints, which achieves optimal and feasible solutions over multiple iterations of a second-order cone programming (SOCP) problem. Finally, it is demonstrated that the proposed algorithms are able to reach an optimal and feasible solution while significantly reducing the computation time as compared to an equivalent NLPD-OPF model for the same distribution system.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Tri-Sectional Approximation of the Shortest Path to Long-Term Voltage Stability Boundary with Distributed Energy Resources

Ensuring long-term voltage stability is critical for reliable operations of power grids. High share of distributed energy resources (DERs) can create complicated system operation modes that may invalidate the traditional long-term voltage stability analysis based on typical operation modes. To address this challenge, this paper investigates how to compute the shortest path to the voltage stability boundary in the DER aggregated load space with large dispersion. Instead of working in the Euclidean space, we establish the analysis and computations on the algebraic power flow manifold to better capture the curvature change of the shortest path along the direction of losing stability. A modified optimal control framework is presented for obtaining the ground-truth of the smooth shortest path on the manifold. To efficiently and accurately solve for the shortest path, we further leverage the geometric features of the power flow manifold and propose a tri-sectional approximation model that is scalable for large-scale systems. Several numerical examples, up to the 1354-bus system, with different DER penetration levels and high dimensional renewable power injection variations are evaluated. The simulation results demonstrate that the tri-sectional approximation achieves high accuracy and efficiency to approximate the shortest path to the voltage stability boundary.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Affine Approximation of Parametrized Kernels and Model Order Reduction for Nonlocal and Fractional Laplace Models

In this work, we consider parametrized problems driven by spatially nonlocal integral operators with parameter-dependent kernels. In particular, kernels with varying nonlocal interaction radius $\delta > 0$ and fractional Laplace kernels, parametrized by the fractional power $s\in(0,1)$, are studied. Furthermore, in order to provide an efficient and reliable approximation of the solution for different values of the parameters, we develop the reduced basis method as a parametric model order reduction approach. Major difficulties arise since the kernels are not affine in the parameters, singular, and discontinuous. Moreover, the spatial regularity of the solutions depends on the varying fractional power $s$. To address this, we derive regularity and differentiability results with respect to $\delta$ and $s$, which are of independent interest for other applications such as optimization and parameter identification. We then use these results to construct affine approximations of the kernels by local polynomials. Finally, we certify the method by providing reliable a posteriori error estimators, which account for all approximation errors, and support the theoretical findings by numerical experiments.

97 MATHEMATICS AND COMPUTING↗

Randomized Projection for Rank-Revealing Matrix Factorizations and Low-Rank Approximations

Rank-revealing matrix decompositions provide an essential tool in spectral analysis of matrices, including the Singular Value Decomposition (SVD) and related low-rank approximation techniques. QR with Column Pivoting (QRCP) is usually suitable for these purposes, but it can be much slower than the unpivoted QR algorithm. For large matrices, the difference in performance is due to increased communication between the processor and slow memory, which QRCP needs in order to choose pivots during decomposition. Our main algorithm, Randomized QR with Column Pivoting (RQRCP), uses randomized projection to make pivot decisions from a much smaller sample matrix, which we can construct to reside in a faster level of memory than the original matrix. This technique may be understood as trading vastly reduced communication for a controlled increase in uncertainty during the decision process. Furthermore, for rank-revealing purposes, the selection mechanism in RQRCP produces results that are the same quality as the standard algorithm, but with performance near that of unpivoted QR (often an order of magnitude faster for large matrices). Additionally, we also propose two formulas that facilitate further performance improvements. The first efficiently updates sample matrices to avoid computing new randomized projections. The second avoids large trailing updates during the decomposition in truncated low-rank approximations. Our truncated version of RQRCP also provides a key initial step in our truncated SVD approximation, TUXV. These advances open up a new performance domain for large matrix factorizations that will support efficient problem-solving techniques for challenging applications in science, engineering, and data analysis.

97 MATHEMATICS AND COMPUTING↗

Universal approximation of symmetric and anti-symmetric functions

In this work, we consider universal approximations of symmetric and anti-symmetric functions, which are important for applications in quantum physics, as well as other scientific and engineering computations. We give constructive approximations with explicit bounds on the number of parameters with respect to the dimension and the target accuracy ϵ. While the approximation still suffers from the curse of dimensionality, to the best of our knowledge, these are the first results in the literature with explicit error bounds for functions with symmetry or anti-symmetry constraints

97 MATHEMATICS AND COMPUTING↗

Data-driven, structure-preserving approximations to entropy-based moment closures for kinetic equations

In this study, we present a data-driven approach for approximating entropy-based closures of moment systems from kinetic equations. The proposed closure learns the entropy function by fitting the map between the moments and the entropy of the moment system, and thus does not depend on the spacetime discretization of the moment system or specific problem configurations such as initial and boundary conditions. With convex and C 2 approximations, this data-driven closure inherits several structural properties from entropy-based closures, such as entropy dissipation, hyperbolicity, and H-Theorem. We construct convex approximations to the Maxwell–Boltzmann entropy using convex splines and neural networks, test them on the plane source benchmark problem for linear transport in slab geometry, and compare the results to the standard, entropy-based systems which solve a convex optimization problem to find the closure. Numerical results indicate that these data-driven closures provide accurate solutions in much less computation time than that required by the optimization routine.

97 MATHEMATICS AND COMPUTING↗