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Register a new userVariational Integrator Graph Networks for Learning Energy Conserving Dynamical Systems
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Recent advances show that neural networks embedded with physics-informed priors significantly outperform vanilla neural networks in learning and predicting the long term dynamics of complex physical systems from noisy data. Despite this success, there has only been a limited study on how to optimally combine physics priors to improve predictive performance. To tackle this problem we unpack and generalize recent innovations into individual inductive bias segments. As such, we are able to systematically investigate all possible combinations of inductive biases of which existing methods are a natural subset. Using this framework we introduce Variational Integrator Graph Networks - a novel method that unifies the strengths of existing approaches by combining an energy constraint, high-order symplectic variational integrators, and graph neural networks. We demonstrate, across an extensive ablation, that the proposed unifying framework outperforms existing methods, for data-efficient learning and in predictive accuracy, across both single and many-body problems studied in recent literature. We empirically show that the improvements arise because high order variational integrators combined with a potential energy constraint induce coupled learning of generalized position and momentum updates which can be formalized via the Partitioned Runge-Kutta method.
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In this paper, an implicit nonsymplectic exact energy-preserving integrator is specifically designed for a ten-dimensional phase-space conservative Hamiltonian system with five degrees of freedom. It is based on a suitable discretization-averaging of the Hamiltonian gradient, with a second-order accuracy to numerical solutions. A one-dimensional disordered discrete nonlinear Schr{o}dinger equation and a post-Newtonian Hamiltonian system of spinning compact binaries are taken as our two examples. We demonstrate numerically that the proposed algorithm exhibits good long-term performance in the preservation of energy, if roundoff errors are neglected. This result is independent of time steps, initial orbital eccentricities, and regular and chaotic orbital dynamical behavior. In particular, the application of appropriately large time steps to the new algorithm is helpful in reducing time-consuming and roundoff errors. This new method, combined with fast Lyapunov indicators, is well suited related to chaos in the two example problems. It is found that chaos in the former system is mainly responsible for one of the parameters. In the latter problem, a combination of small initial separations and high initial eccentricities can easily induce chaos.
Graph neural networks (GNNs) are a popular class of machine learning models whose major advantage is their ability to incorporate a sparse and discrete dependency structure between data points. Unfortunately, GNNs can only be used when such a graph-structure is available. In practice, however, real-world graphs are often noisy and incomplete or might not be available at all. With this work, we propose to jointly learn the graph structure and the parameters of graph convolutional networks (GCNs) by approximately solving a bilevel program that learns a discrete probability distribution on the edges of the graph. This allows one to apply GCNs not only in scenarios where the given graph is incomplete or corrupted but also in those where a graph is not available. We conduct a series of experiments that analyze the behavior of the proposed method and demonstrate that it outperforms related methods by a significant margin.
A dynamical neural network consists of a set of interconnected neurons that interact over time continuously. It can exhibit computational properties in the sense that the dynamical systems evolution and/or limit points in the associated state space can correspond to numerical solutions to certain mathematical optimization or learning problems. Such a computational system is particularly attractive in that it can be mapped to a massively parallel computer architecture for power and throughput efficiency, especially if each neuron can rely solely on local information (i.e., local memory). Deriving gradients from the dynamical networks various states while conforming to this last constraint, however, is challenging. We show that by combining ideas of top-down feedback and contrastive learning, a dynamical network for solving the l1-minimizing dictionary learning problem can be constructed, and the true gradients for learning are provably computable by individual neurons. Using spiking neurons to construct our dynamical network, we present a learning process, its rigorous mathematical analysis, and numerical results on several dictionary learning problems.
Graph Neural Networks (GNNs) achieve an impressive performance on structured graphs by recursively updating the representation vector of each node based on its neighbors, during which parameterized transformation matrices should be learned for the node feature updating. However, existing propagation schemes are far from being optimal since they do not fully utilize the relational information between nodes. We propose the information maximizing graph neural networks (IGNN), which maximizes the mutual information between edge states and transform parameters. We reformulate the mutual information as a differentiable objective via a variational approach. We compare our model against several recent variants of GNNs and show that our model achieves the state-of-the-art performance on multiple tasks including quantum chemistry regression on QM9 dataset, generalization capability from QM9 to larger molecular graphs, and prediction of molecular bioactivities relevant for drug discovery. The IGNN model is based on an elegant and fundamental idea in information theory as explained in the main text, and it could be easily generalized beyond the contexts of molecular graphs considered in this work. To encourage more future work in this area, all datasets and codes used in this paper will be released for public access.
Variational autoencoder (VAE) is a widely used generative model for learning latent representations. Burda et al. in their seminal paper showed that learning capacity of VAE is limited by over-pruning. It is a phenomenon where a significant number of latent variables fail to capture any information about the input data and the corresponding hidden units become inactive. This adversely affects learning diverse and interpretable latent representations. As variational graph autoencoder (VGAE) extends VAE for graph-structured data, it inherits the over-pruning problem. In this paper, we adopt a model based approach and propose epitomic VGAE (EVGAE),a generative variational framework for graph datasets which successfully mitigates the over-pruning problem and also boosts the generative ability of VGAE. We consider EVGAE to consist of multiple sparse VGAE models, called epitomes, that are groups of latent variables sharing the latent space. This approach aids in increasing active units as epitomes compete to learn better representation of the graph data. We verify our claims via experiments on three benchmark datasets. Our experiments show that EVGAE has a better generative ability than VGAE. Moreover, EVGAE outperforms VGAE on link prediction task in citation networks.
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