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We introduce an approach for imposing physically informed inductive biases in learned simulation models. We combine graph networks with a differentiable ordinary differential equation integrator as a mechanism for predicting future states, and a Hamiltonian as an internal representation. We find that our approach outperforms baselines without these biases in terms of predictive accuracy, energy accuracy, and zero-shot generalization to time-step sizes and integrator orders not experienced during training. This advances the state-of-the-art of learned simulation, and in principle is applicable beyond physical domains.
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Spatial-temporal forecasting has attracted tremendous attention in a wide range of applications, and traffic flow prediction is a canonical and typical example. The complex and long-range spatial-temporal correlations of traffic flow bring it to a most intractable challenge. Existing works typically utilize shallow graph convolution networks (GNNs) and temporal extracting modules to model spatial and temporal dependencies respectively. However, the representation ability of such models is limited due to: (1) shallow GNNs are incapable to capture long-range spatial correlations, (2) only spatial connections are considered and a mass of semantic connections are ignored, which are of great importance for a comprehensive understanding of traffic networks. To this end, we propose Spatial-Temporal Graph Ordinary Differential Equation Networks (STGODE). Specifically, we capture spatial-temporal dynamics through a tensor-based ordinary differential equation (ODE), as a result, deeper networks can be constructed and spatial-temporal features are utilized synchronously. To understand the network more comprehensively, semantical adjacency matrix is considered in our model, and a well-design temporal dialated convolution structure is used to capture long term temporal dependencies. We evaluate our model on multiple real-world traffic datasets and superior performance is achieved over state-of-the-art baselines.
Here we present a machine learning framework and model implementation that can learn to simulate a wide variety of challenging physical domains, involving fluids, rigid solids, and deformable materials interacting with one another. Our framework---which we term Graph Network-based Simulators (GNS)---represents the state of a physical system with particles, expressed as nodes in a graph, and computes dynamics via learned message-passing. Our results show that our model can generalize from single-timestep predictions with thousands of particles during training, to different initial conditions, thousands of timesteps, and at least an order of magnitude more particles at test time. Our model was robust to hyperparameter choices across various evaluation metrics: the main determinants of long-term performance were the number of message-passing steps, and mitigating the accumulation of error by corrupting the training data with noise. Our GNS framework advances the state-of-the-art in learned physical simulation, and holds promise for solving a wide range of complex forward and inverse problems.
HNets is a class of neural networks on grounds of physical prior for learning Hamiltonian systems. This paper explains the influences of different integrators as hyper-parameters on the HNets through error analysis. If we define the network target as the map with zero empirical loss on arbitrary training data, then the non-symplectic integrators cannot guarantee the existence of the network targets of HNets. We introduce the inverse modified equations for HNets and prove that the HNets based on symplectic integrators possess network targets and the differences between the network targets and the original Hamiltonians depend on the accuracy orders of the integrators. Our numerical experiments show that the phase flows of the Hamiltonian systems obtained by symplectic HNets do not exactly preserve the original Hamiltonians, but preserve the network targets calculated; the loss of the network target for the training data and the test data is much less than the loss of the original Hamiltonian; the symplectic HNets have more powerful generalization ability and higher accuracy than the non-symplectic HNets in addressing predicting issues. Thus, the symplectic integrators are of critical importance for HNets.
We propose new symplectic networks (SympNets) for identifying Hamiltonian systems from data based on a composition of linear, activation and gradient modules. In particular, we define two classes of SympNets: the LA-SympNets composed of linear and activation modules, and the G-SympNets composed of gradient modules. Correspondingly, we prove two new universal approximation theorems that demonstrate that SympNets can approximate arbitrary symplectic maps based on appropriate activation functions. We then perform several experiments including the pendulum, double pendulum and three-body problems to investigate the expressivity and the generalization ability of SympNets. The simulation results show that even very small size SympNets can generalize well, and are able to handle both separable and non-separable Hamiltonian systems with data points resulting from short or long time steps. In all the test cases, SympNets outperform the baseline models, and are much faster in training and prediction. We also develop an extended version of SympNets to learn the dynamics from irregularly sampled data. This extended version of SympNets can be thought of as a universal model representing the solution to an arbitrary Hamiltonian system.
Graph Neural Networks (GNNs) have achieved state-of-the-art results on many graph analysis tasks such as node classification and link prediction. However, important unsupervised problems on graphs, such as graph clustering, have proved more resistant to advances in GNNs. In this paper, we study unsupervised training of GNN pooling in terms of their clustering capabilities. We start by drawing a connection between graph clustering and graph pooling: intuitively, a good graph clustering is what one would expect from a GNN pooling layer. Counterintuitively, we show that this is not true for state-of-the-art pooling methods, such as MinCut pooling. To address these deficiencies, we introduce Deep Modularity Networks (DMoN), an unsupervised pooling method inspired by the modularity measure of clustering quality, and show how it tackles recovery of the challenging clustering structure of real-world graphs. In order to clarify the regimes where existing methods fail, we carefully design a set of experiments on synthetic data which show that DMoN is able to jointly leverage the signal from the graph structure and node attributes. Similarly, on real-world data, we show that DMoN produces high quality clusters which correlate strongly with ground truth labels, achieving state-of-the-art results.
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