Based on the variational method, we propose a novel paradigm that provides a unified framework of training neural operators and solving partial differential equations (PDEs) with the variational form, which we refer to as the variational operator learning (VOL). We first derive the functional approximation of the system from the node solution prediction given by neural operators, and then conduct the variational operation by automatic differentiation, constructing a forward-backward propagation loop to derive the residual of the linear system. One or several update steps of the steepest decent method (SD) and the conjugate gradient method (CG) are provided in every iteration as a cheap yet effective update for training the neural operators. Experimental results show the proposed VOL can learn a variety of solution operators in PDEs of the steady heat transfer and the variable stiffness elasticity with satisfactory results and small error. The proposed VOL achieves nearly label-free training. Only five to ten labels are used for the output distribution-shift session in all experiments. Generalization benefits of the VOL are investigated and discussed.
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One of the prevailing trends in the machine- and deep-learning community is to gravitate towards the use of increasingly larger models in order to keep pushing the state-of-the-art performance envelope. This tendency makes access to the associated technologies more difficult for the average practitioner and runs contrary to the desire to democratize knowledge production in the field. In this paper, we propose a framework for achieving improved memory efficiency in the process of learning traditional neural networks by leveraging inductive-bias-driven network design principles and layer-wise manifold-oriented regularization objectives. Use of the framework results in improved absolute performance and empirical generalization error relative to traditional learning techniques. We provide empirical validation of the framework, including qualitative and quantitative evidence of its effectiveness on two standard image datasets, namely CIFAR-10 and CIFAR-100. The proposed framework can be seamlessly combined with existing network compression methods for further memory savings.
One of the primary reasons behind the success of neural networks has been the emergence of an array of new, highly-successful optimizers, perhaps most importantly the Adam optimizer. It is wiedely used for training neural networks, yet notoriously hard to interpret. Lacking a clear physical intuition, Adam is difficult to generalize to manifolds. Some attempts have been made to directly apply parts of the Adam algorithm to manifolds or to find an underlying structure, but a full generalization has remained elusive. In this work a new approach is presented that leverages the special structure of the manifolds which are relevant for optimization of neural networks, such as the Stiefel manifold, the symplectic Stiefel manifold, the Grassmann manifold and the symplectic Grassmann manifold: all of these are homogeneous spaces and as such admit a global tangent space representation. This global tangent space representation is used to perform all of the steps in the Adam optimizer. The resulting algorithm is then applied to train a transformer for which orthogonality constraints are enforced up to machine precision and we observe significant speed-ups in the training process. Optimization of neural networks where they weights do not lie on a manifold is identified as a special case of the presented framkework. This allows for a flexible implementation in which the learning rate is adapted simultaneously for all parameters, irrespective of whether they are an element of a general manifold or a vector space.
We consider a supervised learning setup in which the goal is to predicts an outcome from a sample of irregularly sampled time series using Neural Controlled Differential Equations (Kidger, Morrill, et al. 2020). In our framework, the time series is a discretization of an unobserved continuous path, and the outcome depends on this path through a controlled differential equation with unknown vector field. Learning with discrete data thus induces a discretization bias, which we precisely quantify. Using theoretical results on the continuity of the flow of controlled differential equations, we show that the approximation bias is directly related to the approximation error of a Lipschitz function defining the generative model by a shallow neural network. By combining these result with recent work linking the Lipschitz constant of neural networks to their generalization capacities, we upper bound the generalization gap between the expected loss attained by the empirical risk minimizer and the expected loss of the true predictor.
Partial differential equations (PDEs) that fit scientific data can represent physical laws with explainable mechanisms for various mathematically-oriented subjects, such as physics and finance. The data-driven discovery of PDEs from scientific data thrives as a new attempt to model complex phenomena in nature, but the effectiveness of current practice is typically limited by the scarcity of data and the complexity of phenomena. Especially, the discovery of PDEs with highly nonlinear coefficients from low-quality data remains largely under-addressed. To deal with this challenge, we propose a novel physics-guided learning method, which can not only encode observation knowledge such as initial and boundary conditions but also incorporate the basic physical principles and laws to guide the model optimization. We theoretically show that our proposed method strictly reduces the coefficient estimation error of existing baselines, and is also robust against noise. Extensive experiments show that the proposed method is more robust against data noise, and can reduce the estimation error by a large margin. Moreover, all the PDEs in the experiments are correctly discovered, and for the first time we are able to discover three-dimensional PDEs with highly nonlinear coefficients.
It has been shown that Maximum Satisfiability (MaxSAT) problem instances can be effectively solved by partitioning the set of soft clauses into several disjoint sets. The partitioning methods can be based on clause weights (e.g., stratification) or based on graph representations of the formula. Afterwards, a merge procedure is applied to guarantee that an optimal solution is found. This paper proposes a new framework called UpMax that decouples the partitioning procedure from the MaxSAT solving algorithms. As a result, new partitioning procedures can be defined independently of the MaxSAT algorithm to be used. Moreover, this decoupling also allows users that build new MaxSAT formulas to propose partition schemes based on knowledge of the problem to be solved. We illustrate this approach using several problems and show that partitioning has a large impact on the performance of unsatisfiability-based MaxSAT algorithms.
The generalization of neural networks is a central challenge in machine learning, especially concerning the performance under distributions that differ from training ones. Current methods, mainly based on the data-driven paradigm such as data augmentation, adversarial training, and noise injection, may encounter limited generalization due to model non-smoothness. In this paper, we propose to investigate generalization from a Partial Differential Equation (PDE) perspective, aiming to enhance it directly through the underlying function of neural networks, rather than focusing on adjusting input data. Specifically, we first establish the connection between neural network generalization and the smoothness of the solution to a specific PDE, namely ``transport equation''. Building upon this, we propose a general framework that introduces adaptive distributional diffusion into transport equation to enhance the smoothness of its solution, thereby improving generalization. In the context of neural networks, we put this theoretical framework into practice as PDE+ (\textbf{PDE} with \textbf{A}daptive \textbf{D}istributional \textbf{D}iffusion) which diffuses each sample into a distribution covering semantically similar inputs. This enables better coverage of potentially unobserved distributions in training, thus improving generalization beyond merely data-driven methods. The effectiveness of PDE+ is validated in extensive settings, including clean samples and various corruptions, demonstrating its superior performance compared to SOTA methods.
We develop a class of data-driven generative models that approximate the solution operator for parameter-dependent partial differential equations (PDE). We propose a novel probabilistic formulation of the operator learning problem based on recently developed generative denoising diffusion probabilistic models (DDPM) in order to learn the input-to-output mapping between problem parameters and solutions of the PDE. To achieve this goal we modify DDPM to supervised learning in which the solution operator for the PDE is represented by a class of conditional distributions. The probabilistic formulation combined with DDPM allows for an automatic quantification of confidence intervals for the learned solutions. Furthermore, the framework is directly applicable for learning from a noisy data set. We compare computational performance of the developed method with the Fourier Network Operators (FNO). Our results show that our method achieves comparable accuracy and recovers the noise magnitude when applied to data sets with outputs corrupted by additive noise.
Graph Convolutional Networks (GCNs) have been widely applied in various fields due to their significant power on processing graph-structured data. Typical GCN and its variants work under a homophily assumption (i.e., nodes with same class are prone to connect to each other), while ignoring the heterophily which exists in many real-world networks (i.e., nodes with different classes tend to form edges). Existing methods deal with heterophily by mainly aggregating higher-order neighborhoods or combing the immediate representations, which leads to noise and irrelevant information in the result. But these methods did not change the propagation mechanism which works under homophily assumption (that is a fundamental part of GCNs). This makes it difficult to distinguish the representation of nodes from different classes. To address this problem, in this paper we design a novel propagation mechanism, which can automatically change the propagation and aggregation process according to homophily or heterophily between node pairs. To adaptively learn the propagation process, we introduce two measurements of homophily degree between node pairs, which is learned based on topological and attribute information, respectively. Then we incorporate the learnable homophily degree into the graph convolution framework, which is trained in an end-to-end schema, enabling it to go beyond the assumption of homophily. More importantly, we theoretically prove that our model can constrain the similarity of representations between nodes according to their homophily degree. Experiments on seven real-world datasets demonstrate that this new approach outperforms the state-of-the-art methods under heterophily or low homophily, and gains competitive performance under homophily.
Graph convolutional network (GCN) has been successfully applied to many graph-based applications; however, training a large-scale GCN remains challenging. Current SGD-based algorithms suffer from either a high computational cost that exponentially grows with number of GCN layers, or a large space requirement for keeping the entire graph and the embedding of each node in memory. In this paper, we propose Cluster-GCN, a novel GCN algorithm that is suitable for SGD-based training by exploiting the graph clustering structure. Cluster-GCN works as the following: at each step, it samples a block of nodes that associate with a dense subgraph identified by a graph clustering algorithm, and restricts the neighborhood search within this subgraph. This simple but effective strategy leads to significantly improved memory and computational efficiency while being able to achieve comparable test accuracy with previous algorithms. To test the scalability of our algorithm, we create a new Amazon2M data with 2 million nodes and 61 million edges which is more than 5 times larger than the previous largest publicly available dataset (Reddit). For training a 3-layer GCN on this data, Cluster-GCN is faster than the previous state-of-the-art VR-GCN (1523 seconds vs 1961 seconds) and using much less memory (2.2GB vs 11.2GB). Furthermore, for training 4 layer GCN on this data, our algorithm can finish in around 36 minutes while all the existing GCN training algorithms fail to train due to the out-of-memory issue. Furthermore, Cluster-GCN allows us to train much deeper GCN without much time and memory overhead, which leads to improved prediction accuracy---using a 5-layer Cluster-GCN, we achieve state-of-the-art test F1 score 99.36 on the PPI dataset, while the previous best result was 98.71 by [16]. Our codes are publicly available at //github.com/google-research/google-research/tree/master/cluster_gcn.
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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