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Register a new userLearning Mesh-Based Simulation with Graph Networks
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Added by
Tobias Pfaff
Publication date
2020
fields
Informatics Engineering
and research's language is
English
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Mesh-based simulations are central to modeling complex physical systems in many disciplines across science and engineering. Mesh representations support powerful numerical integration methods and their resolution can be adapted to strike favorable trade-offs between accuracy and efficiency. However, high-dimensional scientific simulations are very expensive to run, and solvers and parameters must often be tuned individually to each system studied. Here we introduce MeshGraphNets, a framework for learning mesh-based simulations using graph neural networks. Our model can be trained to pass messages on a mesh graph and to adapt the mesh discretization during forward simulation. Our results show it can accurately predict the dynamics of a wide range of physical systems, including aerodynamics, structural mechanics, and cloth. The models adaptivity supports learning resolution-independent dynamics and can scale to more complex state spaces at test time. Our method is also highly efficient, running 1-2 orders of magnitude faster than the simulation on which it is trained. Our approach broadens the range of problems on which neural network simulators can operate and promises to improve the efficiency of complex, scientific modeling tasks.
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Computational Fluid Dynamics (CFD) is a major sub-field of engineering. Corresponding flow simulations are typically characterized by heavy computational resource requirements. Often, very fine and complex meshes are required to resolve physical effects in an appropriate manner. Since all CFD algorithms scale at least linearly with the size of the underlying mesh discretization, finding an optimal mesh is key for computational efficiency. One methodology used to find optimal meshes is goal-oriented adaptive mesh refinement. However, this is typically computationally demanding and only available in a limited number of tools. Within this contribution, we adopt a machine learning approach to identify optimal mesh densities. We generate optimized meshes using classical methodologies and propose to train a convolutional network predicting optimal mesh densities given arbitrary geometries. The proposed concept is validated along 2d wind tunnel simulations with more than 60,000 simulations. Using a training set of 20,000 simulations we achieve accuracies of more than 98.7%. Corresponding predictions of optimal meshes can be used as input for any mesh generation and CFD tool. Thus without complex computations, any CFD engineer can start his predictions from a high quality mesh.
Progress towards the energy breakthroughs needed to combat climate change can be significantly accelerated through the efficient simulation of atomic systems. Simulation techniques based on first principles, such as Density Functional Theory (DFT), are limited in their practical use due to their high computational expense. Machine learning approaches have the potential to approximate DFT in a computationally efficient manner, which could dramatically increase the impact of computational simulations on real-world problems. Approximating DFT poses several challenges. These include accurately modeling the subtle changes in the relative positions and angles between atoms, and enforcing constraints such as rotation invariance or energy conservation. We introduce a novel approach to modeling angular information between sets of neighboring atoms in a graph neural network. Rotation invariance is achieved for the networks edge messages through the use of a per-edge local coordinate frame and a novel spin convolution over the remaining degree of freedom. Two model variants are proposed for the applications of structure relaxation and molecular dynamics. State-of-the-art results are demonstrated on the large-scale Open Catalyst 2020 dataset. Comparisons are also performed on the MD17 and QM9 datasets.
Spectral graph convolutional networks (SGCNs) have been attracting increasing attention in graph representation learning partly due to their interpretability through the prism of the established graph signal processing framework. However, existing SGCNs are limited in implementing graph convolutions with rigid transforms that could not adapt to signals residing on graphs and tasks at hand. In this paper, we propose a novel class of spectral graph convolutional networks that implement graph convolutions with adaptive graph wavelets. Specifically, the adaptive graph wavelets are learned with neural network-parameterized lifting structures, where structure-aware attention-based lifting operations are developed to jointly consider graph structures and node features. We propose to lift based on diffusion wavelets to alleviate the structural information loss induced by partitioning non-bipartite graphs. By design, the locality and sparsity of the resulting wavelet transform as well as the scalability of the lifting structure for large and varying-size graphs are guaranteed. We further derive a soft-thresholding filtering operation by learning sparse graph representations in terms of the learned wavelets, which improves the scalability and interpretablity, and yield a localized, efficient and scalable spectral graph convolution. To ensure that the learned graph representations are invariant to node permutations, a layer is employed at the input of the networks to reorder the nodes according to their local topology information. We evaluate the proposed networks in both node-level and graph-level representation learning tasks on benchmark citation and bioinformatics graph datasets. Extensive experiments demonstrate the superiority of the proposed networks over existing SGCNs in terms of accuracy, efficiency and scalability.
We study the robustness to symmetric label noise of GNNs training procedures. By combining the nonlinear neural message-passing models (e.g. Graph Isomorphism Networks, GraphSAGE, etc.) with loss correction methods, we present a noise-tolerant approach for the graph classification task. Our experiments show that test accuracy can be improved under the artificial symmetric noisy setting.
In this paper, we present GCN-Denoiser, a novel feature-preserving mesh denoising method based on graph convolutional networks (GCNs). Unlike previous learning-based mesh denoising methods that exploit hand-crafted or voxel-based representations for feature learning, our method explores the structure of a triangular mesh itself and introduces a graph representation followed by graph convolution operations in the dual space of triangles. We show such a graph representation naturally captures the geometry features while being lightweight for both training and inference. To facilitate effective feature learning, our network exploits both static and dynamic edge convolutions, which allow us to learn information from both the explicit mesh structure and potential implicit relations among unconnected neighbors. To better approximate an unknown noise function, we introduce a cascaded optimization paradigm to progressively regress the noise-free facet normals with multiple GCNs. GCN-Denoiser achieves the new state-of-the-art results in multiple noise datasets, including CAD models often containing sharp features and raw scan models with real noise captured from different devices. We also create a new dataset called PrintData containing 20 real scans with their corresponding ground-truth meshes for the research community. Our code and data are available in https://github.com/Jhonve/GCN-Denoiser.
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