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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We study reinforcement learning for two-player zero-sum Markov games with simultaneous moves in the finite-horizon setting, where the transition kernel of the underlying Markov games can be parameterized by a linear function over the current state, both players' actions and the next state. In particular, we assume that we can control both players and aim to find the Nash Equilibrium by minimizing the duality gap. We propose an algorithm Nash-UCRL based on the principle "Optimism-in-Face-of-Uncertainty". Our algorithm only needs to find a Coarse Correlated Equilibrium (CCE), which is computationally efficient. Specifically, we show that Nash-UCRL can provably achieve an $\tilde{O}(dH\sqrt{T})$ regret, where $d$ is the linear function dimension, $H$ is the length of the game and $T$ is the total number of steps in the game. To assess the optimality of our algorithm, we also prove an $\tilde{\Omega}( dH\sqrt{T})$ lower bound on the regret. Our upper bound matches the lower bound up to logarithmic factors, which suggests the optimality of our algorithm.
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.
A natural way of increasing our understanding of NP-complete graph problems is to restrict the input to a special graph class. Classes of $H$-free graphs, that is, graphs that do not contain some graph $H$ as an induced subgraph, have proven to be an ideal testbed for such a complexity study. However, if the forbidden graph $H$ contains a cycle or claw, then these problems often stay NP-complete. A recent complexity study on the $k$-Colouring problem shows that we may still obtain tractable results if we also bound the diameter of the $H$-free input graph. We continue this line of research by initiating a complexity study on the impact of bounding the diameter for a variety of classical vertex partitioning problems restricted to $H$-free graphs. We prove that bounding the diameter does not help for Independent Set, but leads to new tractable cases for problems closely related to 3-Colouring. That is, we show that Near-Bipartiteness, Independent Feedback Vertex Set, Independent Odd Cycle Transversal, Acyclic 3-Colouring and Star 3-Colouring are all polynomial-time solvable for chair-free graphs of bounded diameter. To obtain these results we exploit a new structural property of 3-colourable chair-free graphs.
Existing inferential methods for small area data involve a trade-off between maintaining area-level frequentist coverage rates and improving inferential precision via the incorporation of indirect information. In this article, we propose a method to obtain an area-level prediction region for a future observation which mitigates this trade-off. The proposed method takes a conformal prediction approach in which the conformity measure is the posterior predictive density of a working model that incorporates indirect information. The resulting prediction region has guaranteed frequentist coverage regardless of the working model, and, if the working model assumptions are accurate, the region has minimum expected volume compared to other regions with the same coverage rate. When constructed under a normal working model, we prove such a prediction region is an interval and construct an efficient algorithm to obtain the exact interval. We illustrate the performance of our method through simulation studies and an application to EPA radon survey data.
Computing a dense subgraph is a fundamental problem in graph mining, with a diverse set of applications ranging from electronic commerce to community detection in social networks. In many of these applications, the underlying context is better modelled as a weighted hypergraph that keeps evolving with time. This motivates the problem of maintaining the densest subhypergraph of a weighted hypergraph in a {\em dynamic setting}, where the input keeps changing via a sequence of updates (hyperedge insertions/deletions). Previously, the only known algorithm for this problem was due to Hu et al. [HWC17]. This algorithm worked only on unweighted hypergraphs, and had an approximation ratio of $(1+\epsilon)r^2$ and an update time of $O(\text{poly} (r, \log n))$, where $r$ denotes the maximum rank of the input across all the updates. We obtain a new algorithm for this problem, which works even when the input hypergraph is weighted. Our algorithm has a significantly improved (near-optimal) approximation ratio of $(1+\epsilon)$ that is independent of $r$, and a similar update time of $O(\text{poly} (r, \log n))$. It is the first $(1+\epsilon)$-approximation algorithm even for the special case of weighted simple graphs. To complement our theoretical analysis, we perform experiments with our dynamic algorithm on large-scale, real-world data-sets. Our algorithm significantly outperforms the state of the art [HWC17] both in terms of accuracy and efficiency.
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.
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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