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Neural networks (NNs) are currently changing the computational paradigm on how to combine data with mathematical laws in physics and engineering in a profound way, tackling challenging inverse and ill-posed problems not solvable with traditional methods. However, quantifying errors and uncertainties in NN-based inference is more complicated than in traditional methods. This is because in addition to aleatoric uncertainty associated with noisy data, there is also uncertainty due to limited data, but also due to NN hyperparameters, overparametrization, optimization and sampling errors as well as model misspecification. Although there are some recent works on uncertainty quantification (UQ) in NNs, there is no systematic investigation of suitable methods towards quantifying the total uncertainty effectively and efficiently even for function approximation, and there is even less work on solving partial differential equations and learning operator mappings between infinite-dimensional function spaces using NNs. In this work, we present a comprehensive framework that includes uncertainty modeling, new and existing solution methods, as well as evaluation metrics and post-hoc improvement approaches. To demonstrate the applicability and reliability of our framework, we present an extensive comparative study in which various methods are tested on prototype problems, including problems with mixed input-output data, and stochastic problems in high dimensions. In the Appendix, we include a comprehensive description of all the UQ methods employed, which we will make available as open-source library of all codes included in this framework.

Deep kernel learning is a promising combination of deep neural networks and nonparametric function learning. However, as a data driven approach, the performance of deep kernel learning can still be restricted by scarce or insufficient data, especially in extrapolation tasks. To address these limitations, we propose Physics Informed Deep Kernel Learning (PI-DKL) that exploits physics knowledge represented by differential equations with latent sources. Specifically, we use the posterior function sample of the Gaussian process as the surrogate for the solution of the differential equation, and construct a generative component to integrate the equation in a principled Bayesian hybrid framework. For efficient and effective inference, we marginalize out the latent variables in the joint probability and derive a collapsed model evidence lower bound (ELBO), based on which we develop a stochastic model estimation algorithm. Our ELBO can be viewed as a nice, interpretable posterior regularization objective. On synthetic datasets and real-world applications, we show the advantage of our approach in both prediction accuracy and uncertainty quantification.

Temperature field inversion of heat-source systems (TFI-HSS) with limited observations is essential to monitor the system health. Although some methods such as interpolation have been proposed to solve TFI-HSS, those existing methods ignore correlations between data constraints and physics constraints, causing the low precision. In this work, we develop a physics-informed neural network-based temperature field inversion (PINN-TFI) method to solve the TFI-HSS task and a coefficient matrix condition number based position selection of observations (CMCN-PSO) method to select optima positions of noise observations. For the TFI-HSS task, the PINN-TFI method encodes constrain terms into the loss function, thus the task is transformed into an optimization problem of minimizing the loss function. In addition, we have found that noise observations significantly affect reconstruction performances of the PINN-TFI method. To alleviate the effect of noise observations, the CMCN-PSO method is proposed to find optimal positions, where the condition number of observations is used to evaluate positions. The results demonstrate that the PINN-TFI method can significantly improve prediction precisions and the CMCN-PSO method can find good positions to acquire a more robust temperature field.

We investigated how neural networks (NNs) understand physics using one-dimensional quantum mechanics. After training an NN to accurately predict energy eigenvalues from potentials, we used it to confirm the NN's understanding of physics from four different aspects. The trained NN could predict energy eigenvalues of a different potential than the one learned, focus on minima and maxima of a potential, predict the probability distribution of the existence of particles not used during training, and reproduce untrained physical phenomena. These results show that NNs can learn the laws of physics from only a limited set of data, predict the results of experiments under conditions different from those used for training, and predict physical quantities of types not provided during training. Since NNs understand physics through a different path than humans take, and by complementing the human way of understanding, they will be a powerful tool for advancing physics.

In this work we introduce a computational efficient data-driven framework suitable for quantifying the uncertainty in physical parameters of computer models, represented by differential equations. We construct physics-informed priors for differential equations, which are multi-output Gaussian process (GP) priors that encode the model's structure in the covariance function. We extend this into a fully Bayesian framework which allows quantifying the uncertainty of physical parameters and model predictions. Since physical models are usually imperfect descriptions of the real process, we allow the model to deviate from the observed data by considering a discrepancy function. For inference Hamiltonian Monte Carlo (HMC) sampling is used. This work is motivated by the need for interpretable parameters for the hemodynamics of the heart for personal treatment of hypertension. The model used is the arterial Windkessel model, which represents the hemodynamics of the heart through differential equations with physically interpretable parameters of medical interest. As most physical models, the Windkessel model is an imperfect description of the real process. To demonstrate our approach we simulate noisy data from a more complex physical model with known mathematical connections to our modeling choice. We show that without accounting for discrepancy, the posterior of the physical parameters deviates from the true value while when accounting for discrepancy gives reasonable quantification of physical parameters uncertainty and reduces the uncertainty in subsequent model predictions.

Physic-Informed Neural Networks (PINN) are neural networks (NNs) that encode model equations, like Partial Differential Equations (PDE), as a component of the neural network itself. PINNs are nowadays used to solve PDEs, fractional equations, and integral-differential equations. This novel methodology has arisen as a multi-task learning framework in which a NN must fit observed data while reducing a PDE residual. This article provides a comprehensive review of the literature on PINNs: while the primary goal of the study was to characterize these networks and their related advantages and disadvantages, the review also attempts to incorporate publications on a larger variety of issues, including physics-constrained neural networks (PCNN), where the initial or boundary conditions are directly embedded in the NN structure rather than in the loss functions. The study indicates that most research has focused on customizing the PINN through different activation functions, gradient optimization techniques, neural network structures, and loss function structures. Despite the wide range of applications for which PINNs have been used, by demonstrating their ability to be more feasible in some contexts than classical numerical techniques like Finite Element Method (FEM), advancements are still possible, most notably theoretical issues that remain unresolved.

The training of deep residual neural networks (ResNets) with backpropagation has a memory cost that increases linearly with respect to the depth of the network. A way to circumvent this issue is to use reversible architectures. In this paper, we propose to change the forward rule of a ResNet by adding a momentum term. The resulting networks, momentum residual neural networks (Momentum ResNets), are invertible. Unlike previous invertible architectures, they can be used as a drop-in replacement for any existing ResNet block. We show that Momentum ResNets can be interpreted in the infinitesimal step size regime as second-order ordinary differential equations (ODEs) and exactly characterize how adding momentum progressively increases the representation capabilities of Momentum ResNets. Our analysis reveals that Momentum ResNets can learn any linear mapping up to a multiplicative factor, while ResNets cannot. In a learning to optimize setting, where convergence to a fixed point is required, we show theoretically and empirically that our method succeeds while existing invertible architectures fail. We show on CIFAR and ImageNet that Momentum ResNets have the same accuracy as ResNets, while having a much smaller memory footprint, and show that pre-trained Momentum ResNets are promising for fine-tuning models.

Recurrent neural networks (RNNs) provide state-of-the-art performance in processing sequential data but are memory intensive to train, limiting the flexibility of RNN models which can be trained. Reversible RNNs---RNNs for which the hidden-to-hidden transition can be reversed---offer a path to reduce the memory requirements of training, as hidden states need not be stored and instead can be recomputed during backpropagation. We first show that perfectly reversible RNNs, which require no storage of the hidden activations, are fundamentally limited because they cannot forget information from their hidden state. We then provide a scheme for storing a small number of bits in order to allow perfect reversal with forgetting. Our method achieves comparable performance to traditional models while reducing the activation memory cost by a factor of 10--15. We extend our technique to attention-based sequence-to-sequence models, where it maintains performance while reducing activation memory cost by a factor of 5--10 in the encoder, and a factor of 10--15 in the decoder.

We introduce a new family of deep neural network models. Instead of specifying a discrete sequence of hidden layers, we parameterize the derivative of the hidden state using a neural network. The output of the network is computed using a black-box differential equation solver. These continuous-depth models have constant memory cost, adapt their evaluation strategy to each input, and can explicitly trade numerical precision for speed. We demonstrate these properties in continuous-depth residual networks and continuous-time latent variable models. We also construct continuous normalizing flows, a generative model that can train by maximum likelihood, without partitioning or ordering the data dimensions. For training, we show how to scalably backpropagate through any ODE solver, without access to its internal operations. This allows end-to-end training of ODEs within larger models.

Humans can understand and produce new utterances effortlessly, thanks to their compositional skills. Once a person learns the meaning of a new verb "dax," he or she can immediately understand the meaning of "dax twice" or "sing and dax." In this paper, we introduce the SCAN domain, consisting of a set of simple compositional navigation commands paired with the corresponding action sequences. We then test the zero-shot generalization capabilities of a variety of recurrent neural networks (RNNs) trained on SCAN with sequence-to-sequence methods. We find that RNNs can make successful zero-shot generalizations when the differences between training and test commands are small, so that they can apply "mix-and-match" strategies to solve the task. However, when generalization requires systematic compositional skills (as in the "dax" example above), RNNs fail spectacularly. We conclude with a proof-of-concept experiment in neural machine translation, suggesting that lack of systematicity might be partially responsible for neural networks' notorious training data thirst.