Finding the closest separable state to a given target state is a notoriously difficult task, even more difficult than deciding whether a state is entangled or separable. To tackle this task, we parametrize separable states with a neural network and train it to minimize the distance to a given target state, with respect to a differentiable distance, such as the trace distance or Hilbert-Schmidt distance. By examining the output of the algorithm, we can deduce whether the target state is entangled or not, and construct an approximation for its closest separable state. We benchmark the method on a variety of well-known classes of bipartite states and find excellent agreement, even up to local dimension of $d=10$. Moreover, we show our method to be efficient in the multipartite case, considering different notions of separability. Examining three and four-party GHZ and W states we recover known bounds and obtain novel ones, for instance for triseparability. Finally, we show how to use the neural network's results to gain analytic insight.
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Quantum communications is a promising technology that will play a fundamental role in the design of future networks. In fact, significant efforts are being dedicated by both the quantum physics and the classical communications communities on developing new architectures, solutions, and practical implementations of quantum communication networks (QCNs). Although these efforts led to various advances in today's technologies, there still exists a non-trivial gap between the research efforts of the two communities on designing and optimizing the QCN performance. For instance, most prior works by the classical communications community ignore important quantum physics-based constraints when designing QCNs. For example, many works on entanglement distribution do not account for the decoherence of qubits inside quantum memories and, thus, their designs become impractical since they assume an infinite quantum states' lifetime. In this paper, we introduce a novel framework, dubbed physics-informed QCNs, for designing and analyzing the performance of QCNs, by relying on the quantum physics principles that underly the different QCN components. The need of the proposed approach is then assessed and its fundamental role in designing practical QCNs is analyzed across various open research areas. Moreover, we identify novel physics-informed performance metrics and controls that enable QCNs to leverage the state-of-the-art advancements in quantum technologies to enhance their performance. Finally, we analyze multiple pressing challenges and open research directions in QCNs that must be treated using a physics-informed approach to lead practically viable results. Ultimately, this work attempts to bridge the gap between the classical communications and the quantum physics communities in the area of QCNs to foster the development of future communication networks (6G and beyond, and the quantum Internet).
In this work a quantum analogue of Bayesian statistical inference is considered. Based on the notion of instrument, we propose a sequential measurement scheme from which observations needed for statistical inference are obtained. We further put forward a quantum analogue of Bayes rule, which states how the prior normal state of a quantum system updates under those observations. We next generalize the fundamental notions and results of Bayesian statistics according to the quantum Bayes rule. It is also note that our theory retains the classical one as its special case. Finally, we investigate the limit of posterior normal state as the number of observations tends to infinity.
Molecular mechanics (MM) potentials have long been a workhorse of computational chemistry. Leveraging accuracy and speed, these functional forms find use in a wide variety of applications in biomolecular modeling and drug discovery, from rapid virtual screening to detailed free energy calculations. Traditionally, MM potentials have relied on human-curated, inflexible, and poorly extensible discrete chemical perception rules or applying parameters to small molecules or biopolymers, making it difficult to optimize both types and parameters to fit quantum chemical or physical property data. Here, we propose an alternative approach that uses graph neural networks to perceive chemical environments, producing continuous atom embeddings from which valence and nonbonded parameters can be predicted using invariance-preserving layers. Since all stages are built from smooth neural functions, the entire process is modular and end-to-end differentiable with respect to model parameters, allowing new force fields to be easily constructed, extended, and applied to arbitrary molecules. We show that this approach is not only sufficiently expressive to reproduce legacy atom types, but that it can learn to accurately reproduce and extend existing molecular mechanics force fields. Trained with arbitrary loss functions, it can construct entirely new force fields self-consistently applicable to both biopolymers and small molecules directly from quantum chemical calculations, with superior fidelity than traditional atom or parameter typing schemes. When trained on the same quantum chemical small molecule dataset used to parameterize the openff-1.2.0 small molecule force field augmented with a peptide dataset, the resulting espaloma model shows superior accuracy vis-\`a-vis experiments in computing relative alchemical free energy calculations for a popular benchmark set.
Works on quantum computing and cryptanalysis has increased significantly in the past few years. Various constructions of quantum arithmetic circuits, as one of the essential components in the field, has also been proposed. However, there has only been a few studies on finite field inversion despite its essential use in realizing quantum algorithms, such as in Shor's algorithm for Elliptic Curve Discrete Logarith Problem (ECDLP). In this study, we propose to reduce the depth of the existing quantum Fermat's Little Theorem (FLT)-based inversion circuit for binary finite field. In particular, we propose follow a complete waterfall approach to translate the Itoh-Tsujii's variant of FLT to the corresponding quantum circuit and remove the inverse squaring operations employed in the previous work by Banegas et al., lowering the number of CNOT gates (CNOT count), which contributes to reduced overall depth and gate count. Furthermore, compare the cost by firstly constructing our method and previous work's in Qiskit quantum computer simulator and perform the resource analysis. Our approach can serve as an alternative for a time-efficient implementation.
Recent decades, the emergence of numerous novel algorithms makes it a gimmick to propose an intelligent optimization system based on metaphor, and hinders researchers from exploring the essence of search behavior in algorithms. However, it is difficult to directly discuss the search behavior of an intelligent optimization algorithm, since there are so many kinds of intelligent schemes. To address this problem, an intelligent optimization system is regarded as a simulated physical optimization system in this paper. The dynamic search behavior of such a simplified physical optimization system are investigated with quantum theory. To achieve this goal, the Schroedinger equation is employed as the dynamics equation of the optimization algorithm, which is used to describe dynamic search behaviours in the evolution process with quantum theory. Moreover, to explore the basic behaviour of the optimization system, the optimization problem is assumed to be decomposed and approximated. Correspondingly, the basic search behaviour is derived, which constitutes the basic iterative process of a simple optimization system. The basic iterative process is compared with some classical bare-bones schemes to verify the similarity of search behavior under different metaphors. The search strategies of these bare bones algorithms are analyzed through experiments.
We design the helicity-conservative physics-informed neural network model for the Navier-Stokes equation in the ideal case. The key is to provide an appropriate PDE model as loss function so that its neural network solutions produce helicity conservation. Physics-informed neural network model is based on the strong form of PDE. We show that the relevant helicity-conservative finite element method based on the weak formulation of PDE can be somewhat different. More precisely, we compares the PINN formulation and the finite element method based on the weak formulation for conserving helicity and argues that for the conservation, strong PDE is more natural. Our result is justified by theory as well. Furthermore, a couple of numerical calculations are demonstrated to confirm our theoretical finding.
Spectral clustering (SC) is a popular clustering technique to find strongly connected communities on a graph. SC can be used in Graph Neural Networks (GNNs) to implement pooling operations that aggregate nodes belonging to the same cluster. However, the eigendecomposition of the Laplacian is expensive and, since clustering results are graph-specific, pooling methods based on SC must perform a new optimization for each new sample. In this paper, we propose a graph clustering approach that addresses these limitations of SC. We formulate a continuous relaxation of the normalized minCUT problem and train a GNN to compute cluster assignments that minimize this objective. Our GNN-based implementation is differentiable, does not require to compute the spectral decomposition, and learns a clustering function that can be quickly evaluated on out-of-sample graphs. From the proposed clustering method, we design a graph pooling operator that overcomes some important limitations of state-of-the-art graph pooling techniques and achieves the best performance in several supervised and unsupervised tasks.
Graph Neural Networks (GNNs), which generalize deep neural networks to graph-structured data, have drawn considerable attention and achieved state-of-the-art performance in numerous graph related tasks. However, existing GNN models mainly focus on designing graph convolution operations. The graph pooling (or downsampling) operations, that play an important role in learning hierarchical representations, are usually overlooked. In this paper, we propose a novel graph pooling operator, called Hierarchical Graph Pooling with Structure Learning (HGP-SL), which can be integrated into various graph neural network architectures. HGP-SL incorporates graph pooling and structure learning into a unified module to generate hierarchical representations of graphs. More specifically, the graph pooling operation adaptively selects a subset of nodes to form an induced subgraph for the subsequent layers. To preserve the integrity of graph's topological information, we further introduce a structure learning mechanism to learn a refined graph structure for the pooled graph at each layer. By combining HGP-SL operator with graph neural networks, we perform graph level representation learning with focus on graph classification task. Experimental results on six widely used benchmarks demonstrate the effectiveness of our proposed model.
Graph neural networks (GNNs) are a popular class of machine learning models whose major advantage is their ability to incorporate a sparse and discrete dependency structure between data points. Unfortunately, GNNs can only be used when such a graph-structure is available. In practice, however, real-world graphs are often noisy and incomplete or might not be available at all. With this work, we propose to jointly learn the graph structure and the parameters of graph convolutional networks (GCNs) by approximately solving a bilevel program that learns a discrete probability distribution on the edges of the graph. This allows one to apply GCNs not only in scenarios where the given graph is incomplete or corrupted but also in those where a graph is not available. We conduct a series of experiments that analyze the behavior of the proposed method and demonstrate that it outperforms related methods by a significant margin.
Dynamic programming (DP) solves a variety of structured combinatorial problems by iteratively breaking them down into smaller subproblems. In spite of their versatility, DP algorithms are usually non-differentiable, which hampers their use as a layer in neural networks trained by backpropagation. To address this issue, we propose to smooth the max operator in the dynamic programming recursion, using a strongly convex regularizer. This allows to relax both the optimal value and solution of the original combinatorial problem, and turns a broad class of DP algorithms into differentiable operators. Theoretically, we provide a new probabilistic perspective on backpropagating through these DP operators, and relate them to inference in graphical models. We derive two particular instantiations of our framework, a smoothed Viterbi algorithm for sequence prediction and a smoothed DTW algorithm for time-series alignment. We showcase these instantiations on two structured prediction tasks and on structured and sparse attention for neural machine translation.
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