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As is well known, the stability of the 3-step backward differentiation formula (BDF3) on variable grids for a parabolic problem is analyzed in [Calvo and Grigorieff, \newblock BIT. \textbf{42} (2002) 689--701] under the condition $r_k:=\tau_k/\tau_{k-1}<1.199$, where $r_k$ is the adjacent time-step ratio. In this work, we establish the spectral norm inequality, which can be used to give a upper bound for the inverse matrix. Then the BDF3 scheme is unconditionally stable under a new condition $r_k\leq 1.405$. Meanwhile, we show that the upper bound of the ratio $r_k$ is less than $\sqrt{3}$ for BDF3 scheme. In addition, based on the idea of [Wang and Ruuth, J. Comput. Math. \textbf{26} (2008) 838--855; Chen, Yu, and Zhang, arXiv:2108.02910], we design a weighted and shifted BDF3 (WSBDF3) scheme for solving the parabolic problem. We prove that the WSBDF3 scheme is unconditionally stable under the condition $r_k\leq 1.771$, which is a significant improvement for the maximum time-step ratio. The error estimates are obtained by the stability inequality. Finally, numerical experiments are given to illustrate the theoretical results.

Solving the time-dependent Schr\"odinger equation is an important application area for quantum algorithms. We consider Schr\"odinger's equation in the semi-classical regime. Here the solutions exhibit strong multiple-scale behavior due to a small parameter $\hbar$, in the sense that the dynamics of the quantum states and the induced observables can occur on different spatial and temporal scales. Such a Schr\"odinger equation finds many applications, including in Born-Oppenheimer molecular dynamics and Ehrenfest dynamics. This paper considers quantum analogues of pseudo-spectral (PS) methods on classical computers. Estimates on the gate counts in terms of $\hbar$ and the precision $\varepsilon$ are obtained. It is found that the number of required qubits, $m$, scales only logarithmically with respect to $\hbar$. When the solution has bounded derivatives up to order $\ell$, the symmetric Trotting method has gate complexity $\mathcal{O}\Big({ (\varepsilon \hbar)^{-\frac12} \mathrm{polylog}(\varepsilon^{-\frac{3}{2\ell}} \hbar^{-1-\frac{1}{2\ell}})}\Big),$ provided that the diagonal unitary operators in the pseudo-spectral methods can be implemented with $\mathrm{poly}(m)$ operations. When physical observables are the desired outcomes, however, the step size in the time integration can be chosen independently of $\hbar$. The gate complexity in this case is reduced to $\mathcal{O}\Big({\varepsilon^{-\frac12} \mathrm{polylog}( \varepsilon^{-\frac3{2\ell}} \hbar^{-1} )}\Big),$ with $\ell$ again indicating the smoothness of the solution.

We consider the interaction between a free flowing fluid and a porous medium flow, where the free flowing fluid is described using the time dependent Stokes equations, and the porous medium flow is described using Darcy's law in the primal formulation. To solve this problem numerically, we use the diffuse interface approach, where the weak form of the coupled problem is written on an extended domain which contains both Stokes and Darcy regions. This is achieved using a phase-field function which equals one in the Stokes region and zero in the Darcy region, and smoothly transitions between these two values on a diffuse region of width $\epsilon$ around the Stokes-Darcy interface. We prove the convergence of the diffuse interface formulation to the standard, sharp interface formulation, and derive the rates of the convergence. This is performed by analyzing the modeling error of the diffuse interface approach at the continuous level, and by deriving the a priori error estimates for the diffuse interface method at the discrete level. The convergence rates are also derived computationally in a numerical example.

Escaping saddle points is a central research topic in nonconvex optimization. In this paper, we propose a simple gradient-based algorithm such that for a smooth function $f\colon\mathbb{R}^n\to\mathbb{R}$, it outputs an $\epsilon$-approximate second-order stationary point in $\tilde{O}(\log n/\epsilon^{1.75})$ iterations. Compared to the previous state-of-the-art algorithms by Jin et al. with $\tilde{O}((\log n)^{4}/\epsilon^{2})$ or $\tilde{O}((\log n)^{6}/\epsilon^{1.75})$ iterations, our algorithm is polynomially better in terms of $\log n$ and matches their complexities in terms of $1/\epsilon$. For the stochastic setting, our algorithm outputs an $\epsilon$-approximate second-order stationary point in $\tilde{O}((\log n)^{2}/\epsilon^{4})$ iterations. Technically, our main contribution is an idea of implementing a robust Hessian power method using only gradients, which can find negative curvature near saddle points and achieve the polynomial speedup in $\log n$ compared to the perturbed gradient descent methods. Finally, we also perform numerical experiments that support our results.

Non-convex optimization is ubiquitous in modern machine learning. Researchers devise non-convex objective functions and optimize them using off-the-shelf optimizers such as stochastic gradient descent and its variants, which leverage the local geometry and update iteratively. Even though solving non-convex functions is NP-hard in the worst case, the optimization quality in practice is often not an issue -- optimizers are largely believed to find approximate global minima. Researchers hypothesize a unified explanation for this intriguing phenomenon: most of the local minima of the practically-used objectives are approximately global minima. We rigorously formalize it for concrete instances of machine learning problems.

Quantum hardware and quantum-inspired algorithms are becoming increasingly popular for combinatorial optimization. However, these algorithms may require careful hyperparameter tuning for each problem instance. We use a reinforcement learning agent in conjunction with a quantum-inspired algorithm to solve the Ising energy minimization problem, which is equivalent to the Maximum Cut problem. The agent controls the algorithm by tuning one of its parameters with the goal of improving recently seen solutions. We propose a new Rescaled Ranked Reward (R3) method that enables stable single-player version of self-play training that helps the agent to escape local optima. The training on any problem instance can be accelerated by applying transfer learning from an agent trained on randomly generated problems. Our approach allows sampling high-quality solutions to the Ising problem with high probability and outperforms both baseline heuristics and a black-box hyperparameter optimization approach.

Deep reinforcement learning (RL) has achieved many recent successes, yet experiment turn-around time remains a key bottleneck in research and in practice. We investigate how to optimize existing deep RL algorithms for modern computers, specifically for a combination of CPUs and GPUs. We confirm that both policy gradient and Q-value learning algorithms can be adapted to learn using many parallel simulator instances. We further find it possible to train using batch sizes considerably larger than are standard, without negatively affecting sample complexity or final performance. We leverage these facts to build a unified framework for parallelization that dramatically hastens experiments in both classes of algorithm. All neural network computations use GPUs, accelerating both data collection and training. Our results include using an entire DGX-1 to learn successful strategies in Atari games in mere minutes, using both synchronous and asynchronous algorithms.

We present an end-to-end framework for solving the Vehicle Routing Problem (VRP) using reinforcement learning. In this approach, we train a single model that finds near-optimal solutions for problem instances sampled from a given distribution, only by observing the reward signals and following feasibility rules. Our model represents a parameterized stochastic policy, and by applying a policy gradient algorithm to optimize its parameters, the trained model produces the solution as a sequence of consecutive actions in real time, without the need to re-train for every new problem instance. On capacitated VRP, our approach outperforms classical heuristics and Google's OR-Tools on medium-sized instances in solution quality with comparable computation time (after training). We demonstrate how our approach can handle problems with split delivery and explore the effect of such deliveries on the solution quality. Our proposed framework can be applied to other variants of the VRP such as the stochastic VRP, and has the potential to be applied more generally to combinatorial optimization problems.

This work considers the problem of provably optimal reinforcement learning for episodic finite horizon MDPs, i.e. how an agent learns to maximize his/her long term reward in an uncertain environment. The main contribution is in providing a novel algorithm --- Variance-reduced Upper Confidence Q-learning (vUCQ) --- which enjoys a regret bound of $\widetilde{O}(\sqrt{HSAT} + H^5SA)$, where the $T$ is the number of time steps the agent acts in the MDP, $S$ is the number of states, $A$ is the number of actions, and $H$ is the (episodic) horizon time. This is the first regret bound that is both sub-linear in the model size and asymptotically optimal. The algorithm is sub-linear in that the time to achieve $\epsilon$-average regret for any constant $\epsilon$ is $O(SA)$, which is a number of samples that is far less than that required to learn any non-trivial estimate of the transition model (the transition model is specified by $O(S^2A)$ parameters). The importance of sub-linear algorithms is largely the motivation for algorithms such as $Q$-learning and other "model free" approaches. vUCQ algorithm also enjoys minimax optimal regret in the long run, matching the $\Omega(\sqrt{HSAT})$ lower bound. Variance-reduced Upper Confidence Q-learning (vUCQ) is a successive refinement method in which the algorithm reduces the variance in $Q$-value estimates and couples this estimation scheme with an upper confidence based algorithm. Technically, the coupling of both of these techniques is what leads to the algorithm enjoying both the sub-linear regret property and the asymptotically optimal regret.

This paper presents a safety-aware learning framework that employs an adaptive model learning method together with barrier certificates for systems with possibly nonstationary agent dynamics. To extract the dynamic structure of the model, we use a sparse optimization technique, and the resulting model will be used in combination with control barrier certificates which constrain feedback controllers only when safety is about to be violated. Under some mild assumptions, solutions to the constrained feedback-controller optimization are guaranteed to be globally optimal, and the monotonic improvement of a feedback controller is thus ensured. In addition, we reformulate the (action-)value function approximation to make any kernel-based nonlinear function estimation method applicable. We then employ a state-of-the-art kernel adaptive filtering technique for the (action-)value function approximation. The resulting framework is verified experimentally on a brushbot, whose dynamics is unknown and highly complex.