We investigate the generalization and optimization properties of shallow neural-network classifiers trained by gradient descent in the interpolating regime. Specifically, in a realizable scenario where model weights can achieve arbitrarily small training error $\epsilon$ and their distance from initialization is $g(\epsilon)$, we demonstrate that gradient descent with $n$ training data achieves training error $O(g(1/T)^2 /T)$ and generalization error $O(g(1/T)^2 /n)$ at iteration $T$, provided there are at least $m=\Omega(g(1/T)^4)$ hidden neurons. We then show that our realizable setting encompasses a special case where data are separable by the model's neural tangent kernel. For this and logistic-loss minimization, we prove the training loss decays at a rate of $\tilde O(1/ T)$ given polylogarithmic number of neurons $m=\Omega(\log^4 (T))$. Moreover, with $m=\Omega(\log^{4} (n))$ neurons and $T\approx n$ iterations, we bound the test loss by $\tilde{O}(1/n)$. Our results differ from existing generalization outcomes using the algorithmic-stability framework, which necessitate polynomial width and yield suboptimal generalization rates. Central to our analysis is the use of a new self-bounded weak-convexity property, which leads to a generalized local quasi-convexity property for sufficiently parameterized neural-network classifiers. Eventually, despite the objective's non-convexity, this leads to convergence and generalization-gap bounds that resemble those found in the convex setting of linear logistic regression.
相關內容
Improving the predictive capability and computational cost of dynamical models is often at the heart of augmenting computational physics with machine learning (ML). However, most learning results are limited in interpretability and generalization over different computational grid resolutions, initial and boundary conditions, domain geometries, and physical or problem-specific parameters. In the present study, we simultaneously address all these challenges by developing the novel and versatile methodology of unified neural partial delay differential equations. We augment existing/low-fidelity dynamical models directly in their partial differential equation (PDE) forms with both Markovian and non-Markovian neural network (NN) closure parameterizations. The melding of the existing models with NNs in the continuous spatiotemporal space followed by numerical discretization automatically allows for the desired generalizability. The Markovian term is designed to enable extraction of its analytical form and thus provides interpretability. The non-Markovian terms allow accounting for inherently missing time delays needed to represent the real world. We obtain adjoint PDEs in the continuous form, thus enabling direct implementation across differentiable and non-differentiable computational physics codes, different ML frameworks, and treatment of nonuniformly-spaced spatiotemporal training data. We demonstrate the new generalized neural closure models (gnCMs) framework using four sets of experiments based on advecting nonlinear waves, shocks, and ocean acidification models. Our learned gnCMs discover missing physics, find leading numerical error terms, discriminate among candidate functional forms in an interpretable fashion, achieve generalization, and compensate for the lack of complexity in simpler models. Finally, we analyze the computational advantages of our new framework.
In neural networks, task-relevant information is represented jointly by groups of neurons. However, the specific way in which this mutual information about the classification label is distributed among the individual neurons is not well understood: While parts of it may only be obtainable from specific single neurons, other parts are carried redundantly or synergistically by multiple neurons. We show how Partial Information Decomposition (PID), a recent extension of information theory, can disentangle these different contributions. From this, we introduce the measure of "Representational Complexity", which quantifies the difficulty of accessing information spread across multiple neurons. We show how this complexity is directly computable for smaller layers. For larger layers, we propose subsampling and coarse-graining procedures and prove corresponding bounds on the latter. Empirically, for quantized deep neural networks solving the MNIST and CIFAR10 tasks, we observe that representational complexity decreases both through successive hidden layers and over training, and compare the results to related measures. Overall, we propose representational complexity as a principled and interpretable summary statistic for analyzing the structure and evolution of neural representations and complex systems in general.
Recent work provides promising evidence that Physics-informed neural networks (PINN) can efficiently solve partial differential equations (PDE). However, previous works have failed to provide guarantees on the worst-case residual error of a PINN across the spatio-temporal domain - a measure akin to the tolerance of numerical solvers - focusing instead on point-wise comparisons between their solution and the ones obtained by a solver on a set of inputs. In real-world applications, one cannot consider tests on a finite set of points to be sufficient grounds for deployment, as the performance could be substantially worse on a different set. To alleviate this issue, we establish tolerance-based correctness conditions for PINNs over the entire input domain. To verify the extent to which they hold, we introduce $\partial$-CROWN: a general, efficient and scalable post-training framework to bound PINN residual errors. We demonstrate its effectiveness in obtaining tight certificates by applying it to two classically studied PDEs - Burgers' and Schr\"odinger's equations -, and two more challenging ones with real-world applications - the Allan-Cahn and Diffusion-Sorption equations.
Empirical interpolation method (EIM) is a well-known technique to efficiently approximate parameterized functions. This paper proposes to use EIM algorithm to efficiently reduce the dimension of the training data within supervised machine learning. This is termed as DNN-EIM. Applications in data science (e.g., MNIST) and parameterized (and time-dependent) partial differential equations (PDEs) are considered. The proposed DNNs in case of classification are trained in parallel for each class. This approach is sequential, i.e., new classes can be added without having to retrain the network. In case of PDEs, a DNN is designed corresponding to each EIM point. Again, these networks can be trained in parallel, for each EIM point. In all cases, the parallel networks require fewer than ten times the number of training weights. Significant gains are observed in terms of training times, without sacrificing accuracy.
Many convolutional neural networks (CNNs) rely on progressive downsampling of their feature maps to increase the network's receptive field and decrease computational cost. However, this comes at the price of losing granularity in the feature maps, limiting the ability to correctly understand images or recover fine detail in dense prediction tasks. To address this, common practice is to replace the last few downsampling operations in a CNN with dilated convolutions, allowing to retain the feature map resolution without reducing the receptive field, albeit increasing the computational cost. This allows to trade off predictive performance against cost, depending on the output feature resolution. By either regularly downsampling or not downsampling the entire feature map, existing work implicitly treats all regions of the input image and subsequent feature maps as equally important, which generally does not hold. We propose an adaptive downsampling scheme that generalizes the above idea by allowing to process informative regions at a higher resolution than less informative ones. In a variety of experiments, we demonstrate the versatility of our adaptive downsampling strategy and empirically show that it improves the cost-accuracy trade-off of various established CNNs.
When persistence diagrams are formalized as the Mobius inversion of the birth-death function, they naturally generalize to the multi-parameter setting and enjoy many of the key properties, such as stability, that we expect in applications. The direct definition in the 2-parameter setting, and the corresponding brute-force algorithm to compute them, require $\Omega(n^4)$ operations. But the size of the generalized persistence diagram, $C$, can be as low as linear (and as high as cubic). We elucidate a connection between the 2-parameter and the ordinary 1-parameter settings, which allows us to design an output-sensitive algorithm, whose running time is in $O(n^3 + Cn)$.
Interpreting the inner function of neural networks is crucial for the trustworthy development and deployment of these black-box models. Prior interpretability methods focus on correlation-based measures to attribute model decisions to individual examples. However, these measures are susceptible to noise and spurious correlations encoded in the model during the training phase (e.g., biased inputs, model overfitting, or misspecification). Moreover, this process has proven to result in noisy and unstable attributions that prevent any transparent understanding of the model's behavior. In this paper, we develop a robust interventional-based method grounded by causal analysis to capture cause-effect mechanisms in pre-trained neural networks and their relation to the prediction. Our novel approach relies on path interventions to infer the causal mechanisms within hidden layers and isolate relevant and necessary information (to model prediction), avoiding noisy ones. The result is task-specific causal explanatory graphs that can audit model behavior and express the actual causes underlying its performance. We apply our method to vision models trained on classification tasks. On image classification tasks, we provide extensive quantitative experiments to show that our approach can capture more stable and faithful explanations than standard attribution-based methods. Furthermore, the underlying causal graphs reveal the neural interactions in the model, making it a valuable tool in other applications (e.g., model repair).
We consider the problem of discovering $K$ related Gaussian directed acyclic graphs (DAGs), where the involved graph structures share a consistent causal order and sparse unions of supports. Under the multi-task learning setting, we propose a $l_1/l_2$-regularized maximum likelihood estimator (MLE) for learning $K$ linear structural equation models. We theoretically show that the joint estimator, by leveraging data across related tasks, can achieve a better sample complexity for recovering the causal order (or topological order) than separate estimations. Moreover, the joint estimator is able to recover non-identifiable DAGs, by estimating them together with some identifiable DAGs. Lastly, our analysis also shows the consistency of union support recovery of the structures. To allow practical implementation, we design a continuous optimization problem whose optimizer is the same as the joint estimator and can be approximated efficiently by an iterative algorithm. We validate the theoretical analysis and the effectiveness of the joint estimator in experiments.
Graph Neural Networks (GNNs) have received considerable attention on graph-structured data learning for a wide variety of tasks. The well-designed propagation mechanism which has been demonstrated effective is the most fundamental part of GNNs. Although most of GNNs basically follow a message passing manner, litter effort has been made to discover and analyze their essential relations. In this paper, we establish a surprising connection between different propagation mechanisms with a unified optimization problem, showing that despite the proliferation of various GNNs, in fact, their proposed propagation mechanisms are the optimal solution optimizing a feature fitting function over a wide class of graph kernels with a graph regularization term. Our proposed unified optimization framework, summarizing the commonalities between several of the most representative GNNs, not only provides a macroscopic view on surveying the relations between different GNNs, but also further opens up new opportunities for flexibly designing new GNNs. With the proposed framework, we discover that existing works usually utilize naive graph convolutional kernels for feature fitting function, and we further develop two novel objective functions considering adjustable graph kernels showing low-pass or high-pass filtering capabilities respectively. Moreover, we provide the convergence proofs and expressive power comparisons for the proposed models. Extensive experiments on benchmark datasets clearly show that the proposed GNNs not only outperform the state-of-the-art methods but also have good ability to alleviate over-smoothing, and further verify the feasibility for designing GNNs with our unified optimization framework.
In structure learning, the output is generally a structure that is used as supervision information to achieve good performance. Considering the interpretation of deep learning models has raised extended attention these years, it will be beneficial if we can learn an interpretable structure from deep learning models. In this paper, we focus on Recurrent Neural Networks (RNNs) whose inner mechanism is still not clearly understood. We find that Finite State Automaton (FSA) that processes sequential data has more interpretable inner mechanism and can be learned from RNNs as the interpretable structure. We propose two methods to learn FSA from RNN based on two different clustering methods. We first give the graphical illustration of FSA for human beings to follow, which shows the interpretability. From the FSA's point of view, we then analyze how the performance of RNNs are affected by the number of gates, as well as the semantic meaning behind the transition of numerical hidden states. Our results suggest that RNNs with simple gated structure such as Minimal Gated Unit (MGU) is more desirable and the transitions in FSA leading to specific classification result are associated with corresponding words which are understandable by human beings.
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