We propose a new neural network based large eddy simulation framework for the incompressible Navier-Stokes equations based on the paradigm "discretize first, filter and close next". This leads to full model-data consistency and allows for employing neural closure models in the same environment as where they have been trained. Since the LES discretization error is included in the learning process, the closure models can learn to account for the discretization. Furthermore, we employ a divergence-consistent discrete filter defined through face-averaging and provide novel theoretical and numerical filter analysis. This filter preserves the discrete divergence-free constraint by construction, unlike general discrete filters such as volume-averaging filters. We show that using a divergence-consistent LES formulation coupled with a convolutional neural closure model produces stable and accurate results for both a-priori and a-posteriori training, while a general (divergence-inconsistent) LES model requires a-posteriori training or other stability-enforcing measures.
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In this paper, a highly parallel and derivative-free martingale neural network learning method is proposed to solve Hamilton-Jacobi-Bellman (HJB) equations arising from stochastic optimal control problems (SOCPs), as well as general quasilinear parabolic partial differential equations (PDEs). In both cases, the PDEs are reformulated into a martingale formulation such that loss functions will not require the computation of the gradient or Hessian matrix of the PDE solution, while its implementation can be parallelized in both time and spatial domains. Moreover, the martingale conditions for the PDEs are enforced using a Galerkin method in conjunction with adversarial learning techniques, eliminating the need for direct computation of the conditional expectations associated with the martingale property. For SOCPs, a derivative-free implementation of the maximum principle for optimal controls is also introduced. The numerical results demonstrate the effectiveness and efficiency of the proposed method, which is capable of solving HJB and quasilinear parabolic PDEs accurately in dimensions as high as 10,000.
Measurement-based quantum computation (MBQC) offers a fundamentally unique paradigm to design quantum algorithms. Indeed, due to the inherent randomness of quantum measurements, the natural operations in MBQC are not deterministic and unitary, but are rather augmented with probabilistic byproducts. Yet, the main algorithmic use of MBQC so far has been to completely counteract this probabilistic nature in order to simulate unitary computations expressed in the circuit model. In this work, we propose designing MBQC algorithms that embrace this inherent randomness and treat the random byproducts in MBQC as a resource for computation. As a natural application where randomness can be beneficial, we consider generative modeling, a task in machine learning centered around generating complex probability distributions. To address this task, we propose a variational MBQC algorithm equipped with control parameters that allow one to directly adjust the degree of randomness to be admitted in the computation. Our algebraic and numerical findings indicate that this additional randomness can lead to significant gains in expressivity and learning performance for certain generative modeling tasks, respectively. These results highlight the potential advantages in exploiting the inherent randomness of MBQC and motivate further research into MBQC-based algorithms.
In a Jacobi--Davidson (JD) type method for singular value decomposition (SVD) problems, called JDSVD, a large symmetric and generally indefinite correction equation is solved iteratively at each outer iteration, which constitutes the inner iterations and dominates the overall efficiency of JDSVD. In this paper, a convergence analysis is made on the minimal residual (MINRES) method for the correction equation. Motivated by the results obtained, at each outer iteration a new correction equation is derived that extracts useful information from current subspaces to construct effective preconditioners for the correction equation and is proven to retain the same convergence of outer iterations of JDSVD.The resulting method is called inner preconditioned JDSVD (IPJDSVD) method; it is also a new JDSVD method, and any viable preconditioner for the correction equations in JDSVD is straightforwardly applicable to those in IPJDSVD. Convergence results show that MINRES for the new correction equation can converge much faster when there is a cluster of singular values closest to a given target. A new thick-restart IPJDSVD algorithm with deflation and purgation is proposed that simultaneously accelerates the outer and inner convergence of the standard thick-restart JDSVD and computes several singular triplets. Numerical experiments justify the theory and illustrate the considerable superiority of IPJDSVD to JDSVD, and demonstrate that a similar two-stage IPJDSVD algorithm substantially outperforms the most advanced PRIMME\_SVDS software nowadays for computing the smallest singular triplets.
Accelerated failure time (AFT) models are frequently used to model survival data, providing a direct quantification of the relationship between event times and covariates. These models allow for the acceleration or deceleration of failure times through a multiplicative factor that accounts for the effect of covariates. While existing literature provides numerous methods for fitting AFT models with time-fixed covariates, adapting these approaches to scenarios involving both time-varying covariates and partly interval-censored data remains challenging. Motivated by a randomised clinical trial dataset on advanced melanoma patients, we propose a maximum penalised likelihood approach for fitting a semiparametric AFT model to survival data with partly interval-censored failure times. This method also accommodates both time-fixed and time-varying covariates. We utilise Gaussian basis functions to construct a smooth approximation of the non-parametric baseline hazard and fit the model using a constrained optimisation approach. The effectiveness of our method is demonstrated through extensive simulations. Finally, we illustrate the relevance of our approach by applying it to a dataset from a randomised clinical trial involving patients with advanced melanoma.
This work presents a numerical analysis of a Discontinuous Galerkin (DG) method for a transformed master equation modeling an open quantum system: a quantum sub-system interacting with a noisy environment. It is shown that the presented transformed master equation has a reduced computational cost in comparison to a Wigner-Fokker-Planck model of the same system for the general case of non-harmonic potentials via DG schemes. Specifics of a Discontinuous Galerkin (DG) numerical scheme adequate for the system of convection-diffusion equations obtained for our Lindblad master equation in position basis are presented. This lets us solve computationally the transformed system of interest modeling our open quantum system problem. The benchmark case of a harmonic potential is then presented, for which the numerical results are compared against the analytical steady-state solution of this problem. Two non-harmonic cases are then presented: the linear and quartic potentials are modeled via our DG framework, for which we show our numerical results.
Model misspecification analysis strategies, such as anomaly detection, model validation, and model comparison are a key component of scientific model development. Over the last few years, there has been a rapid rise in the use of simulation-based inference (SBI) techniques for Bayesian parameter estimation, applied to increasingly complex forward models. To move towards fully simulation-based analysis pipelines, however, there is an urgent need for a comprehensive simulation-based framework for model misspecification analysis. In this work, we provide a solid and flexible foundation for a wide range of model discrepancy analysis tasks, using distortion-driven model misspecification tests. From a theoretical perspective, we introduce the statistical framework built around performing many hypothesis tests for distortions of the simulation model. We also make explicit analytic connections to classical techniques: anomaly detection, model validation, and goodness-of-fit residual analysis. Furthermore, we introduce an efficient self-calibrating training algorithm that is useful for practitioners. We demonstrate the performance of the framework in multiple scenarios, making the connection to classical results where they are valid. Finally, we show how to conduct such a distortion-driven model misspecification test for real gravitational wave data, specifically on the event GW150914.
Machine learning interatomic potentials (MLIPs) often neglect long-range interactions, such as electrostatic and dispersion forces. In this work, we introduce a straightforward and efficient method to account for long-range interactions by learning a latent variable from local atomic descriptors and applying an Ewald summation to this variable. We demonstrate that in systems including charged and polar molecular dimers, bulk water, and water-vapor interface, standard short-ranged MLIPs can lead to unphysical predictions even when employing message passing. The long-range models effectively eliminate these artifacts, with only about twice the computational cost of short-range MLIPs.
We propose a method utilizing physics-informed neural networks (PINNs) to solve Poisson equations that serve as control variates in the computation of transport coefficients via fluctuation formulas, such as the Green--Kubo and generalized Einstein-like formulas. By leveraging approximate solutions to the Poisson equation constructed through neural networks, our approach significantly reduces the variance of the estimator at hand. We provide an extensive numerical analysis of the estimators and detail a methodology for training neural networks to solve these Poisson equations. The approximate solutions are then incorporated into Monte Carlo simulations as effective control variates, demonstrating the suitability of the method for moderately high-dimensional problems where fully deterministic solutions are computationally infeasible.
We propose a novel diffusion map particle system (DMPS) for generative modeling, based on diffusion maps and Laplacian-adjusted Wasserstein gradient descent (LAWGD). Diffusion maps are used to approximate the generator of the corresponding Langevin diffusion process from samples, and hence to learn the underlying data-generating manifold. On the other hand, LAWGD enables efficient sampling from the target distribution given a suitable choice of kernel, which we construct here via a spectral approximation of the generator, computed with diffusion maps. Our method requires no offline training and minimal tuning, and can outperform other approaches on data sets of moderate dimension.
Statistical learning under distribution shift is challenging when neither prior knowledge nor fully accessible data from the target distribution is available. Distributionally robust learning (DRL) aims to control the worst-case statistical performance within an uncertainty set of candidate distributions, but how to properly specify the set remains challenging. To enable distributional robustness without being overly conservative, in this paper, we propose a shape-constrained approach to DRL, which incorporates prior information about the way in which the unknown target distribution differs from its estimate. More specifically, we assume the unknown density ratio between the target distribution and its estimate is isotonic with respect to some partial order. At the population level, we provide a solution to the shape-constrained optimization problem that does not involve the isotonic constraint. At the sample level, we provide consistency results for an empirical estimator of the target in a range of different settings. Empirical studies on both synthetic and real data examples demonstrate the improved accuracy of the proposed shape-constrained approach.
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