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In this paper, we initiate the study of quantum algorithms in the Graph Drawing research area. We focus on two foundational drawing standards: 2-level drawings and book layouts. Concerning $2$-level drawings, we consider the problems of obtaining drawings with the minimum number of crossings, $k$-planar drawings, quasi-planar drawings, and the problem of removing the minimum number of edges to obtain a $2$-level planar graph. Concerning book layouts, we consider the problems of obtaining $1$-page book layouts with the minimum number of crossings, book embeddings with the minimum number of pages, and the problem of removing the minimum number of edges to obtain an outerplanar graph. We explore both the quantum circuit and the quantum annealing models of computation. In the quantum circuit model, we provide an algorithmic framework based on Grover's quantum search, which allows us to obtain, at least, a quadratic speedup on the best classical exact algorithms for all the considered problems. In the quantum annealing model, we perform experiments on the quantum processing unit provided by D-Wave, focusing on the classical $2$-level crossing minimization problem, demonstrating that quantum annealing is competitive with respect to classical algorithms.

When computing the gradients of a quantum neural network using the parameter-shift rule, the cost function needs to be calculated twice for the gradient with respect to a single adjustable parameter of the network. When the total number of parameters is high, the quantum circuit for the computation has to be adjusted and run for many times. Here we propose an approach to compute all the gradients using a single circuit only, with a much reduced circuit depth and less classical registers. We also demonstrate experimentally, on both real quantum hardware and simulator, that our approach has the advantages that the circuit takes a significantly shorter time to compile than the conventional approach, resulting in a speedup on the total runtime.

In this article we perform an asymptotic analysis of parallel Bayesian logspline density estimators. Such estimators are useful for the analysis of datasets that are partitioned into subsets and stored in separate databases without the capability of accessing the full dataset from a single computer. The parallel estimator we introduce is in the spirit of a kernel density estimator introduced in recent studies. We provide a numerical procedure that produces the normalized density estimator itself in place of the sampling algorithm. We then derive an error bound for the mean integrated squared error of the full dataset posterior estimator. The error bound depends upon the parameters that arise in logspline density estimation and the numerical approximation procedure. In our analysis, we identify the choices for the parameters that result in the error bound scaling optimally in relation to the number of samples. This provides our method with increased estimation accuracy, while also minimizing the computational cost.

In this work, we propose a numerical method to compute the Wasserstein Hamiltonian flow (WHF), which is a Hamiltonian system on the probability density manifold. Many well-known PDE systems can be reformulated as WHFs. We use parameterized function as push-forward map to characterize the solution of WHF, and convert the PDE to a finite-dimensional ODE system, which is a Hamiltonian system in the phase space of the parameter manifold. We establish error analysis results for the continuous time approximation scheme in Wasserstein metric. For the numerical implementation, we use neural networks as push-forward maps. We apply an effective symplectic scheme to solve the derived Hamiltonian ODE system so that the method preserves some important quantities such as total energy. The computation is done by fully deterministic symplectic integrator without any neural network training. Thus, our method does not involve direct optimization over network parameters and hence can avoid the error introduced by stochastic gradient descent (SGD) methods, which is usually hard to quantify and measure. The proposed algorithm is a sampling-based approach that scales well to higher dimensional problems. In addition, the method also provides an alternative connection between the Lagrangian and Eulerian perspectives of the original WHF through the parameterized ODE dynamics.

In this article, we propose two kinds of neural networks inspired by power method and inverse power method to solve linear eigenvalue problems. These neural networks share similar ideas with traditional methods, in which the differential operator is realized by automatic differentiation. The eigenfunction of the eigenvalue problem is learned by the neural network and the iterative algorithms are implemented by optimizing the specially defined loss function. The largest positive eigenvalue, smallest eigenvalue and interior eigenvalues with the given prior knowledge can be solved efficiently. We examine the applicability and accuracy of our methods in the numerical experiments in one dimension, two dimensions and higher dimensions. Numerical results show that accurate eigenvalue and eigenfunction approximations can be obtained by our methods.

We design new algorithms for $k$-clustering in high-dimensional Euclidean spaces. These algorithms run in the Massively Parallel Computation (MPC) model, and are fully scalable, meaning that the local memory in each machine is $n^{\sigma}$ for arbitrarily small fixed $\sigma>0$. Importantly, the local memory may be substantially smaller than $k$. Our algorithms take $O(1)$ rounds and achieve $O(1)$-bicriteria approximation for $k$-Median and for $k$-Means, namely, they compute $(1+\varepsilon)k$ clusters of cost within $O(1/\varepsilon^2)$-factor of the optimum. Previous work achieves only $\mathrm{poly}(\log n)$-bicriteria approximation [Bhaskara et al., ICML'18], or handles a special case [Cohen-Addad et al., ICML'22]. Our results rely on an MPC algorithm for $O(1)$-approximation of facility location in $O(1)$ rounds. A primary technical tool that we develop, and may be of independent interest, is a new MPC primitive for geometric aggregation, namely, computing certain statistics on an approximate neighborhood of every data point, which includes range counting and nearest-neighbor search. Our implementation of this primitive works in high dimension, and is based on consistent hashing (aka sparse partition), a technique that was recently used for streaming algorithms [Czumaj et al., FOCS'22].

The introduction of the European Union's (EU) set of comprehensive regulations relating to technology, the General Data Protection Regulation, grants EU citizens the right to explanations for automated decisions that have significant effects on their life. This poses a substantial challenge, as many of today's state-of-the-art algorithms are generally unexplainable black boxes. Simultaneously, we have seen an emergence of the fields of quantum computation and quantum AI. Due to the fickle nature of quantum information, the problem of explainability is amplified, as measuring a quantum system destroys the information. As a result, there is a need for post-hoc explanations for quantum AI algorithms. In the classical context, the cooperative game theory concept of the Shapley value has been adapted for post-hoc explanations. However, this approach does not translate to use in quantum computing trivially and can be exponentially difficult to implement if not handled with care. We propose a novel algorithm which reduces the problem of accurately estimating the Shapley values of a quantum algorithm into a far simpler problem of estimating the true average of a binomial distribution in polynomial time.

We introduce a new quantum algorithm for computing the Betti numbers of a simplicial complex. In contrast to previous quantum algorithms that work by estimating the eigenvalues of the combinatorial Laplacian, our algorithm is an instance of the generic Incremental Algorithm for computing Betti numbers that incrementally adds simplices to the simplicial complex and tests whether or not they create a cycle. In contrast to existing quantum algorithms for computing Betti numbers that work best when the complex has close to the maximal number of simplices, our algorithm works best for sparse complexes. To test whether a simplex creates a cycle, we introduce a quantum span-program algorithm. We show that the query complexity of our span program is parameterized by quantities called the effective resistance and effective capacitance of the boundary of the simplex. Unfortunately, we also prove upper and lower bounds on the effective resistance and capacitance, showing both quantities can be exponentially large with respect to the size of the complex, implying that our algorithm would have to run for exponential time to exactly compute Betti numbers. However, as a corollary to these bounds, we show that the spectral gap of the combinatorial Laplacian can be exponentially small. As the runtime of all previous quantum algorithms for computing Betti numbers are parameterized by the inverse of the spectral gap, our bounds show that all quantum algorithms for computing Betti numbers must run for exponentially long to exactly compute Betti numbers. Finally, we prove some novel formulas for effective resistance and effective capacitance to give intuition for these quantities.

Density-functional theory (DFT) has revolutionized computer simulations in chemistry and material science. A faithful implementation of the theory requires self-consistent calculations. However, this effort involves repeatedly diagonalizing the Hamiltonian, for which a classical algorithm typically requires a computational complexity that scales cubically with respect to the number of electrons. This limits DFT's applicability to large-scale problems with complex chemical environments and microstructures. This article presents a quantum algorithm that has a linear scaling with respect to the number of atoms, which is much smaller than the number of electrons. Our algorithm leverages the quantum singular value transformation (QSVT) to generate a quantum circuit to encode the density-matrix, and an estimation method for computing the output electron density. In addition, we present a randomized block coordinate fixed-point method to accelerate the self-consistent field calculations by reducing the number of components of the electron density that needs to be estimated. The proposed framework is accompanied by a rigorous error analysis that quantifies the function approximation error, the statistical fluctuation, and the iteration complexity. In particular, the analysis of our self-consistent iterations takes into account the measurement noise from the quantum circuit. These advancements offer a promising avenue for tackling large-scale DFT problems, enabling simulations of complex systems that were previously computationally infeasible.

Unsupervised domain adaptation has recently emerged as an effective paradigm for generalizing deep neural networks to new target domains. However, there is still enormous potential to be tapped to reach the fully supervised performance. In this paper, we present a novel active learning strategy to assist knowledge transfer in the target domain, dubbed active domain adaptation. We start from an observation that energy-based models exhibit free energy biases when training (source) and test (target) data come from different distributions. Inspired by this inherent mechanism, we empirically reveal that a simple yet efficient energy-based sampling strategy sheds light on selecting the most valuable target samples than existing approaches requiring particular architectures or computation of the distances. Our algorithm, Energy-based Active Domain Adaptation (EADA), queries groups of targe data that incorporate both domain characteristic and instance uncertainty into every selection round. Meanwhile, by aligning the free energy of target data compact around the source domain via a regularization term, domain gap can be implicitly diminished. Through extensive experiments, we show that EADA surpasses state-of-the-art methods on well-known challenging benchmarks with substantial improvements, making it a useful option in the open world. Code is available at //github.com/BIT-DA/EADA.