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Variational quantum algorithms (VQAs) utilize a hybrid quantum-classical architecture to recast problems of high-dimensional linear algebra as ones of stochastic optimization. Despite the promise of leveraging near- to intermediate-term quantum resources to accelerate this task, the computational advantage of VQAs over wholly classical algorithms has not been firmly established. For instance, while the variational quantum eigensolver (VQE) has been developed to approximate low-lying eigenmodes of high-dimensional sparse linear operators, analogous classical optimization algorithms exist in the variational Monte Carlo (VMC) literature, utilizing neural networks in place of quantum circuits to represent quantum states. In this paper we ask if classical stochastic optimization algorithms can be constructed paralleling other VQAs, focusing on the example of the variational quantum linear solver (VQLS). We find that such a construction can be applied to the VQLS, yielding a paradigm that could theoretically extend to other VQAs of similar form., To appear at the workshop on AI for Science: Progress and Promises at NeurIPS 2022

We propose a framework for discrete scientific data compression based on the tensor-train (TT) decomposition. Our approach is tailored to handle unstructured output data from discrete element method (DEM) simulations, demonstrating its effectiveness in compressing both raw (e.g. particle position and velocity) and derived (e.g. stress and strain) datasets. We show that geometry-driven "tensorization" coupled with the TT decomposition (known as quantized TT) yields a hierarchical compression scheme, achieving high compression ratios for key variables in these DEM datasets.

Variational optimization of neural-network representations of quantum states has been successfully applied to solve interacting fermionic problems. Despite rapid developments, significant scalability challenges arise when considering molecules of large scale, which correspond to non-locally interacting quantum spin Hamiltonians consisting of sums of thousands or even millions of Pauli operators. In this work, we introduce scalable parallelization strategies to improve neural-network-based variational quantum Monte Carlo calculations for ab-initio quantum chemistry applications. We establish GPU-supported local energy parallelism to compute the optimization objective for Hamiltonians of potentially complex molecules. Using autoregressive sampling techniques, we demonstrate systematic improvement in wall-clock timings required to achieve CCSD baseline target energies. The performance is further enhanced by accommodating the structure of resultant spin Hamiltonians into the autoregressive sampling ordering. The algorithm achieves promising performance in comparison with the classical approximate methods and exhibits both running time and scalability advantages over existing neural-network based methods., 11 pages, 4 figures

We present a new algorithm for incrementally updating the tensor-train decomposition of a stream of tensor data. This new algorithm, called the tensor-train incremental core expansion (TT-ICE) improves upon the current state-of-the-art algorithms for compressing in tensor-train format by developing a new adaptive approach that incurs significantly slower rank growth and guarantees compression accuracy. This capability is achieved by limiting the number of new vectors appended to the TT-cores of an existing accumulation tensor after each data increment. These vectors represent directions orthogonal to the span of existing cores and are limited to those needed to represent a newly arrived tensor to a target accuracy. We provide two versions of the algorithm: TT-ICE and TT-ICE accelerated with heuristics (TT-ICE$^*$). We provide a proof of correctness for TT-ICE and empirically demonstrate the performance of the algorithms in compressing large-scale video and scientific simulation datasets. Compared to existing approaches that also use rank adaptation, TT-ICE$^*$ achieves 57$\times$ higher compression and up to 95% reduction in computational time., Comment: 22 pages, 7 figures, for the python code of TT-ICE and TT-ICE$^*$ algorithms see https://github.com/dorukaks/TT-ICE

Variational quantum Monte Carlo (VMC) combined with neural-network quantum states offers a novel angle of attack on the curse-of-dimensionality encountered in a particular class of partial differential equations (PDEs); namely, the real- and imaginary time-dependent Schr\"odinger equation. In this paper, we present a simple generalization of VMC applicable to arbitrary time-dependent PDEs, showcasing the technique in the multi-asset Black-Scholes PDE for pricing European options contingent on many correlated underlying assets.

We initiate the study of neural-network quantum state algorithms for analyzing continuous-variable lattice quantum systems in first quantization. A simple family of continuous-variable trial wavefunctons is introduced which naturally generalizes the restricted Boltzmann machine (RBM) wavefunction introduced for analyzing quantum spin systems. By virtue of its simplicity, the same variational Monte Carlo training algorithms that have been developed for ground state determination and time evolution of spin systems have natural analogues in the continuum. We offer a proof of principle demonstration in the context of ground state determination of a stoquastic quantum rotor Hamiltonian. Results are compared against those obtained from partial differential equation (PDE) based scalable eigensolvers. This study serves as a benchmark against which future investigation of continuous-variable neural quantum states can be compared, and points to the need to consider deep network architectures and more sophisticated training algorithms.

We present a novel computational framework for simulating suspensions of rigid spherical Janus particles in Stokes flow. We show that long-range Janus particle interactions for a wide array of applications may be resolved using fast, spectrally accurate boundary integral methods tailored to polydisperse suspensions of spherical particles. These are incorporated into our rigid body Stokes platform. Our approach features the use of spherical harmonic expansions for spectrally accurate integral operator evaluation, complementarity-based collision resolution, and optimal O(n) scaling with the number of particles when accelerated via fast summation techniques. We demonstrate the flexibility of our platform through three key examples of Janus particle systems prominent in biomedical applications: amphiphilic, bipolar electric and phoretic particles. We formulate Janus particle interactions in boundary integral form and showcase characteristic self-assembly and complex collective behavior for each particle type.

An identification is found between meta-learning and the problem of determining the ground state of a randomly generated Hamiltonian drawn from a known ensemble. A model-agnostic meta-learning approach is proposed to solve the associated learning problem and a preliminary experimental study of random Max-Cut problems indicates that the resulting Meta Variational Monte Carlo accelerates training and improves convergence., Comment: To appear at the Third Workshop on Machine Learning and the Physical Sciences (NeurIPS 2020)

We present a family of integral equation-based solvers for the linear or semilinear heat equation in complicated moving (or stationary) geometries. This approach has significant advantages over more standard finite element or finite difference methods in terms of accuracy, stability and space-time adaptivity. In order to be practical, however, a number of technical capabilites are required: fast algorithms for the evaluation of heat potentials, high-order accurate quadratures for singular and weakly integrals over space-time domains, and robust automatic mesh refinement and coarsening capabilities. We describe all of these components and illustrate the performance of the approach with numerical examples in two space dimensions., 53 pages, 9 figures

We study the fully nonlinear, nonlocal dynamics of two-dimensional multicomponent vesicles in a shear flow with matched viscosity of the inner and outer fluids. Using a nonstiff, pseudo-spectral boundary integral method, we investigate dynamical patterns induced by inhomogeneous bending for a two phase system. Numerical results reveal that there exist novel phase-treading and tumbling mechanisms that cannot be observed for a homogeneous vesicle. In particular, unlike the well-known steady tank-treading dynamics characterized by a fixed inclination angle, here the phase-treading mechanism leads to unsteady periodic dynamics with an oscillatory inclination angle. When the average phase concentration is around 1/2, we observe tumbling dynamics even for very low shear rate, and the excess length required for tumbling is significantly smaller than the value for the single phase case. We summarize our results in phase diagrams in terms of the excess length, shear rate, and concentration of the soft phase. These findings go beyond the well known dynamical regimes of a homogeneous vesicle and highlight the level of complexity of vesicle dynamics in a fluid due to heterogeneous material properties.

We present a spectrally-accurate scheme to turn a boundary integral formulation for an elliptic PDE on a single unit cell geometry into one for the fully periodic problem. Applications include computing the effective permeability of composite media (homogenization), and microfluidic chip design. Our basic idea is to exploit a small least squares solve to apply periodicity without ever handling periodic Green's functions. We exhibit fast solvers for the two-dimensional (2D) doubly-periodic Neumann Laplace problem (flow around insulators), and Stokes non-slip fluid flow problem, that for inclusions with smooth boundaries achieve 12-digit accuracy, and can handle thousands of inclusions per unit cell. We split the infinite sum over the lattice of images into a directly-summed "near" part plus a small number of auxiliary sources which represent the (smooth) remaining "far" contribution. Applying physical boundary conditions on the unit cell walls gives an expanded linear system, which, after a rank-1 or rank-3 correction and a Schur complement, leaves a well-conditioned square system which can be solved iteratively using fast multipole acceleration plus a low-rank term. We are rather explicit about the consistency and nullspaces of both the continuous and discretized problems. The scheme is simple (no lattice sums, Ewald methods, nor particle meshes are required), allows adaptivity, and is essentially dimension- and PDE-independent, so would generalize without fuss to 3D and to other non-oscillatory elliptic problems such as elastostatics. We incorporate recently developed spectral quadratures that accurately handle close-to-touching geometries. We include many numerical examples, and provide a software implementation., Comment: 29 pages, 8 figures

This paper presents a new boundary integral equation (BIE) method for simulating particulate and multiphase flows through periodic channels of arbitrary smooth shape in two dimensions. The authors consider a particular system---multiple vesicles suspended in a periodic channel of arbitrary shape---to describe the numerical method and test its performance. Rather than relying on the periodic Green's function as classical BIE methods do, the method combines the free-space Green's function with a small auxiliary basis, and imposes periodicity as an extra linear condition. As a result, we can exploit existing free-space solver libraries, quadratures, and fast algorithms, and handle a large number of vesicles in a geometrically complex channel. Spectral accuracy in space is achieved using the periodic trapezoid rule and product quadratures, while a first-order semi-implicit scheme evolves particles by treating the vesicle-channel interactions explicitly. New constraint-correction formulas are introduced that preserve reduced areas of vesicles, independent of the number of time steps taken. By using two types of fast algorithms, (i) the fast multipole method (FMM) for the computation of the vesicle-vesicle and the vesicle-channel hydrodynamic interaction, and (ii) a fast direct solver for the BIE on the fixed channel geometry, the computational cost is reduced to $O(N)$ per time step where $N$ is the spatial discretization size. Moreover, the direct solver inverts the wall BIE operator at $t = 0$, stores its compressed representation and applies it at every time step to evolve the vesicle positions, leading to dramatic cost savings compared to classical approaches. Numerical experiments illustrate that a simulation with $N=128, 000$ can be evolved in less than a minute per time step on a laptop.