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Register a new userRotation Invariant Graph Neural Networks using Spin Convolutions
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Added by
C. Lawrence Zitnick
Publication date
2021
fields
Informatics Engineering
and research's language is
English
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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.
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Network data can be conveniently modeled as a graph signal, where data values are assigned to nodes of a graph that describes the underlying network topology. Successful learning from network data is built upon methods that effectively exploit this graph structure. In this work, we leverage graph signal processing to characterize the representation space of graph neural networks (GNNs). We discuss the role of graph convolutional filters in GNNs and show that any architecture built with such filters has the fundamental properties of permutation equivariance and stability to changes in the topology. These two properties offer insight about the workings of GNNs and help explain their scalability and transferability properties which, coupled with their local and distributed nature, make GNNs powerful tools for learning in physical networks. We also introduce GNN extensions using edge-varying and autoregressive moving average graph filters and discuss their properties. Finally, we study the use of GNNs in recommender systems and learning decentralized controllers for robot swarms.
The recent use of `Big Code with state-of-the-art deep learning methods offers promising avenues to ease program source code writing and correction. As a first step towards automatic code repair, we implemented a graph neural network model that predicts token types for Javascript programs. The predictions achieve an accuracy above $90%$, which improves on previous similar work.
Efficient numerical solvers for sparse linear systems are crucial in science and engineering. One of the fastest methods for solving large-scale sparse linear systems is algebraic multigrid (AMG). The main challenge in the construction of AMG algorithms is the selection of the prolongation operator -- a problem-dependent sparse matrix which governs the multiscale hierarchy of the solver and is critical to its efficiency. Over many years, numerous methods have been developed for this task, and yet there is no known single right answer except in very special cases. Here we propose a framework for learning AMG prolongation operators for linear systems with sparse symmetric positive (semi-) definite matrices. We train a single graph neural network to learn a mapping from an entire class of such matrices to prolongation operators, using an efficient unsupervised loss function. Experiments on a broad class of problems demonstrate improved convergence rates compared to classical AMG, demonstrating the potential utility of neural networks for developing sparse system solvers.
Graph neural networks have been successful in many learning problems and real-world applications. A recent line of research explores the power of graph neural networks to solve combinatorial and graph algorithmic problems such as subgraph isomorphism, detecting cliques, and the traveling salesman problem. However, many NP-complete problems are as of yet unexplored using this method. In this paper, we tackle the Steiner Tree Problem. We employ four learning frameworks to compute low cost Steiner trees: feed-forward neural networks, graph neural networks, graph convolutional networks, and a graph attention model. We use these frameworks in two fundamentally different ways: 1) to train the models to learn the actual Steiner tree nodes, 2) to train the model to learn good Steiner point candidates to be connected to the constructed tree using a shortest path in a greedy fashion. We illustrate the robustness of our heuristics on several random graph generation models as well as the SteinLib data library. Our finding suggests that the out-of-the-box application of GNN methods does worse than the classic 2-approximation method. However, when combined with a greedy shortest path construction, it even does slightly better than the 2-approximation algorithm. This result sheds light on the fundamental capabilities and limitations of graph learning techniques on classical NP-complete problems.
Predicting the behaviors of Hamiltonian systems has been drawing increasing attention in scientific machine learning. However, the vast majority of the literature was focused on predicting separable Hamiltonian systems with their kinematic and potential energy terms being explicitly decoupled while building data-driven paradigms to predict nonseparable Hamiltonian systems that are ubiquitous in fluid dynamics and quantum mechanics were rarely explored. The main computational challenge lies in the effective embedding of symplectic priors to describe the inherently coupled evolution of position and momentum, which typically exhibits intricate dynamics. To solve the problem, we propose a novel neural network architecture, Nonseparable Symplectic Neural Networks (NSSNNs), to uncover and embed the symplectic structure of a nonseparable Hamiltonian system from limited observation data. The enabling mechanics of our approach is an augmented symplectic time integrator to decouple the position and momentum energy terms and facilitate their evolution. We demonstrated the efficacy and versatility of our method by predicting a wide range of Hamiltonian systems, both separable and nonseparable, including chaotic vortical flows. We showed the unique computational merits of our approach to yield long-term, accurate, and robust predictions for large-scale Hamiltonian systems by rigorously enforcing symplectomorphism.
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