Graph Convolutional Neural Networks as Surrogate Models for Climate Simulation
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Potter, Kevin Matthew↗
SEARCH · Engineering Papers
Results for “Graph convolution”
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Integrating Improved Neural Operators and Graph Convolutional Networks for Scalable Geological Carbon Storage Modeling
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Kadeethum, Teeratorn↗
Efficient and Effective Graph Convolution Networks
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97 MATHEMATICS AND COMPUTING↗
Forecasting Soil Moisture Using Domain Inspired Temporal Graph Convolution Neural Networks To Guide Sustainable Crop Management.
Abstract not provided.
O'Donncha, Fearghal↗
Stream Temperature Prediction in a Shifting Environment: Explaining the Influence of Deep Learning Architecture
Stream temperature is a fundamental control on ecosystem health. Recent efforts incorporating process guidance into deep learning models for predicting stream temperature have been shown to outperform existing statistical and physical models. This performance is in part because deep learning architectures can actively learn spatiotemporal relationships that govern how water and energy propagate through a river network. However, exploration of how spatiotemporal awareness and process guidance influence a model's generalizability under shifting environmental conditions such as climate change is limited. Here, we use Explainable Artificial Intelligence (XAI) to interrogate how differing deep learning architectures affect a model's learned spatial and temporal dependencies, and how those learned dependencies affect a model's ability to maintain high accuracy when applied to unseen environmental conditions. Using the Delaware River Basin in the northeastern United States as a test case, we compare two spatiotemporally aware process–guided deep learning models for predicting stream temperature (a recurrent graph convolution network—RGCN, and a temporal convolution graph model—Graph WaveNet). Both models achieve equally high predictive performance when testing data are well represented in the training data (test root mean squared errors of 1.64°C and 1.65°C); however, Graph WaveNet significantly outperforms RGCN in 4 out of 5 experiments where test partitions represent different types of unseen environmental conditions. XAI results show that the architecture of Graph WaveNet leads to learned spatial relationships with greater fidelity to physical processes, and that this fidelity improves the generalizability of the model when applied to shifting and/or unseen environmental conditions.
54 ENVIRONMENTAL SCIENCES↗
Meta-Learning Enhanced Physics-Informed Graph Attention Convolutional Network for Distribution Power System State Estimation
Promptly perceiving distribution system states is challenged by frequent topology changes and uncertain power injections. To address these issues, a Meta-learning enhanced physics-informed graph attention convolutional network (Meta-PIGACN) model is proposed to handle topological variability in distribution system state estimation (DSSE). Specifically, physics information is integrated into the graph convolutional network, enabling a physics-informed edge-weighting process that incorporates physical information to control the aggregation of neighboring nodes. Besides, the graph attention mechanism automatically adjusts the importance of different neighboring nodes, allowing the capture and preservation of inherent system features across varying topologies, thereby improving state estimation accuracy. Furthermore, meta-learning is proposed to acquire empirical knowledge across multiple topologies so that the model can rapidly adapt to new configurations through iterative gradient descent updates even in large-scale systems. In conclusion, the simulation results based on the 33/118/1746-node distribution systems show the high accuracy and efficiency of the proposed model.
24 POWER TRANSMISSION AND DISTRIBUTION↗
Community detection robustness of graph neural networks
Graph neural networks (GNNs) are increasingly widely used for community detection in attributed networks. They combine structural topology with node attributes through message passing and pooling. However, their robustness or lack thereof with respect to different perturbations and targeted attacks in conjunction with community detection tasks is not well understood. To shed light on latent mechanisms behind GNN sensitivity on community detection tasks, we conduct a systematic computational evaluation of six widely adopted GNN architectures graph convolutional network, graph attention network, graph sample and aggregate (GraphSAGE), differentiable pooling (DiffPool), minimum cut pooling (MinCUT), and deep modularity networks (DMoN). The analysis covers three perturbation categories: node attribute manipulations, edge topology distortions, and adversarial attacks. We use element-centric similarity as the evaluation metric on synthetic benchmarks and real-world citation networks. Our findings indicate that supervised GNNs tend to achieve higher baseline accuracy, while unsupervised methods, particularly DMoN, maintain stronger resilience under targeted and adversarial perturbations. Furthermore, robustness appears to be strongly influenced by community strength, with well-defined communities reducing performance loss. Across all models, node attribute perturbations associated with targeted edge deletions and shifts in attribute distributions tend to cause the largest degradation in community recovery. These findings highlight important trade-offs between accuracy and robustness in GNN-based community detection and offer insights into selecting architectures resilient to noise and adversarial attacks.
Goel, Jaidev [Virginia Polytechnic Inst. and State↗
pnnl/grid_prediction
Two datadriven predictive approaches, namely, {\em Koopman Operator Theoretic (KOT)-based} model and {\em Graph Neural Network (GNN)-based model}, to enable effective power system state predictions. The KOT-based approaches (Robust DMD, deepDMD) capture the power system evolution as a linear dynamical system on an abstract space. The GNNs model the spatio-temporal correlations using graph convolutional network and are called Spatio-Temporal Graph Convolutional Network (STGCN). These predictive models are trained, tested and compared rigorously based on their predictions of frequencies in the IEEE 68 bus system when subjected to a disturbance. GridSTAGE framework developed at Pacific Northwest National Laboratory is leveraged to generate multiple datasets (in the form of PMU measurements) for training and testing by strategically creating load changes across the spatial locations of the network
Nandanoor, Sai Pushpak↗
Learning Sequential Distribution System Restoration via Graph-Reinforcement Learning
We report a distribution service restoration algorithm as a fundamental resilient paradigm for system operators provides an optimally coordinated, resilient solution to enhance the restoration performance. The restoration problem is formulated to coordinate distribution generators and controllable switches optimally. A model-based control scheme is usually designed to solve this problem, relying on a precise model and resulting in low scalability. To tackle these limitations, this work proposes a graph-reinforcement learning framework for the restoration problem. We link the power system topology with a graph convolutional network, which captures the complex mechanism of network restoration in power networks and understands the mutual interactions among controllable devices. Latent features over graphical power networks produced by graph convolutional layers are exploited to learn the control policy for network restoration using deep reinforcement learning. The solution scalability is guaranteed by modeling distributed generators as agents in a multi-agent environment and a proper pre-training paradigm. Comparative studies on IEEE 123-node and 8500-node test systems demonstrate the performance of the proposed solution.
24 POWER TRANSMISSION AND DISTRIBUTION↗
Deep Learning Coordinate-Free Quantum Chemistry
Computing quantum chemical properties of small molecules and polymers can provide insights valuable to physicists, chemists and biologists when designing new materials, catalysts, biological probes and drugs. Deep learning can compute quantum chemical properties accurately in a fraction of the time required by commonly used methods such as density functional theory (DFT). However, many of these deep learning architectures require energy minimized molecular geometries as input, which is also computationally expensive, and decreasing the reproducibility and throughput of these methods. In this study, we demonstrate that accurate quantum chemical computations can be performed without optimized geometries by operating in the coordinate-free domain using deep learning on graph encodings. Furthermore, we also find that the choice of graph-encoding architecture substantially affects the performance of these methods. The Wave architecture outperforms graph convolution architectures, particularly on complex molecules. Furthermore, the structures of these graph encoding architectures provide an opportunity to probe an important, outstanding question in quantum mechanics: What types of quantum chemical properties can be represented by local-variable models? We find that Wave, a local-variable model, is more accurately calculates quantum chemical properties. Graph convolutional architectures require global variables, and are not as effective as as Wave. We anticipate that coordinate-free, deep-learning models of quantum chemistry will become valuable tools in chemistry and biology, enabling researchers to rapidly screen chemical databases or identify new molecules using automated, de-novo design algorithms.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Chemical reaction enhanced graph learning for molecule representation
Abstract Motivation Molecular representation learning (MRL) models molecules with low-dimensional vectors to support biological and chemical applications. Current methods primarily rely on intrinsic molecular information to learn molecular representations, but they often overlook effectively integrating domain knowledge into MRL. Results In this article, we develop a reaction-enhanced graph learning (RXGL) framework for MRL, utilizing chemical reactions as domain knowledge. RXGL introduces dual graph learning modules to model molecule representation. One module employs graph convolutions on molecular graphs to capture molecule structures. The other module constructs a reaction-aware graph from chemical reactions and designs a novel graph attention network on this graph to integrate reaction-level relations into molecular modeling. To refine molecule representations, we design a reaction-based relation learning task, which considers the relations between the reactant and product sides in reactions. In addition, we introduce a cross-view contrastive task to strengthen the cooperative associations between molecular and reaction-aware graph learning. Experiment results show that our RXGL achieves strong performance in various downstream tasks, including product prediction, reaction classification, and molecular property prediction. Availability and implementation The code is publicly available at https://github.com/coder-ACAC/RLM.
Biochemistry & Molecular Biology↗
Graph Partitioning and Sparse Matrix Ordering using Reinforcement Learning and Graph Neural Networks
We present a novel method for graph partitioning, based on reinforcement learning and graph convolutional neural networks. Our approach is to recursively partition coarser representations of a given graph. The neural network is implemented using SAGE graph convolution layers, and trained using an advantage actor critic (A2C) agent. We present two variants, one for finding an edge separator that minimizes the normalized cut or quotient cut, and one that finds a small vertex separator. The vertex separators are then used to construct a nested dissection ordering to permute a sparse matrix so that its triangular factorization will incur less fill-in. The partitioning quality is compared with partitions obtained using METIS and SCOTCH, and the nested dissection ordering is evaluated in the sparse solver SuperLU. Our results show that the proposed method achieves similar partitioning quality as METIS and SCOTCH. Furthermore, the method generalizes across different classes of graphs, and works well on a variety of graphs from the SuiteSparse sparse matrix collection.
97 MATHEMATICS AND COMPUTING↗
Scaling kinetic Monte-Carlo simulations of grain growth with combined convolutional and graph neural networks
Graph neural networks (GNN) have emerged as a promising machine learning method for microstructure simulations such as grain growth. However, accurate modeling of realistic grain boundary networks requires large simulation cells, which GNN has difficulty scaling up to. To alleviate the computational costs and memory footprint of GNN, we suggest a hybrid architecture combining a convolutional neural network (CNN) based bijective autoencoder to compress the spatial dimensions, and a GNN that evolves the microstructure in the latent space of reduced spatial sizes. Our results demonstrate that the new design significantly reduces computational costs with using fewer message passing layer (from 12 down to 3) compared with GNN alone. The reduction in computational cost becomes more pronounced as the spatial size increases, indicating strong computational scalability. For the largest mesh evaluated (160 3 ), our method reduces memory usage and runtime in inference by 117× and 115×, respectively, compared with GNN-only baseline. More importantly, it shows higher accuracy and stronger spatiotemporal capability than the GNN-only baseline, especially in long-term testing. Such combination of scalability and accuracy is essential for simulating realistic material microstructures over extended time scales. The improvements can be attributed to the bijective autoencoder’s ability to compress information losslessly from spatial domain into a high dimensional feature space, thereby producing more expressive latent features for the GNN to learn from, while also contributing its own spatiotemporal modeling capability. Training data are generated from stochastic grain growth simulations, providing realistic variability for learning robust microstructure evolution. Comprehensive system validation confirms that the model is accurate, robust, and scalable.
36 MATERIALS SCIENCE↗
Deep graph representations embed network information for robust disease marker identification
We report that the accurate disease diagnosis and prognosis based on omics data rely on the effective identification of robust prognostic and diagnostic markers that reflect the states of the biological processes underlying the disease pathogenesis and progression. In this article, we present GCNCC, a Graph Convolutional Network-based approach for Clustering and Classification, that can identify highly effective and robust network-based disease markers. Based on a geometric deep learning framework, GCNCC learns deep network representations by integrating gene expression data with protein interaction data to identify highly reproducible markers with consistently accurate prediction performance across independent datasets possibly from different platforms. GCNCC identifies these markers by clustering the nodes in the protein interaction network based on latent similarity measures learned by the deep architecture of a graph convolutional network, followed by a supervised feature selection procedure that extracts clusters that are highly predictive of the disease state. By benchmarking GCNCC based on independent datasets from different diseases (psychiatric disorder and cancer) and different platforms (microarray and RNA-seq), we show that GCNCC outperforms other state-of-the-art methods in terms of accuracy and reproducibility.
59 BASIC BIOLOGICAL SCIENCES↗
Testing CP properties of the Higgs boson coupling to τ leptons with heterogeneous graphs
In this paper we explore the possibility of utilizing Deep Learning in measuring the CP properties of the coupling of Higgs boson to τ leptons at the High Luminosity Large Hadron Collider. We employ three Deep Learning (DL) networks, Multi-Layer Perceptron (MLP), Graph Convolution Network (GCN), and Graph Transformer Network (GTN) to enhance signal-to-background separation. The angle between τ lepton decay planes at the detector level is CP-sensitive observables, and we develop Heterogeneous Graphs that integrate diverse node and edge structures to incorporate the CP-sensitive observable efficiently. Using simplified detector simulations we estimate the reconstruction accuracy of the angle between τ lepton planes at the detector level, considering hadronic τ decay modes and standard model backgrounds. With $\sqrt{s}$ = 14 TeV and $\mathcal{L}$ = 100 fb -1 , MLP excludes CP mixing angles above 20° at 68% confidence level (CL), while GCN and GTN achieve exclusions at 90% CL and 95% CL, respectively. The networks also achieve a 3σ significance in excluding a pure CP-odd state.
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
QuadConv: Quadrature-based convolutions with applications to non-uniform PDE data compression
We present a new convolution layer for deep learning architectures which we call QuadConv — an approximation to continuous convolution via quadrature. Our operator is developed explicitly for use on non-uniform, mesh-based data, and accomplishes this by learning a continuous kernel that can be sampled at arbitrary locations. Moreover, the construction of our operator admits an efficient implementation which we detail and construct. As an experimental validation of our operator, we consider the task of compressing partial differential equation (PDE) simulation data from fixed meshes. Here, we show that QuadConv can match the performance of standard discrete convolutions on uniform grid data by comparing a QuadConv autoencoder (QCAE) to a standard convolutional autoencoder (CAE). Further, we show that the QCAE can maintain this accuracy even on non-uniform data. In both cases, QuadConv also outperforms alternative unstructured convolution methods such as graph convolution.
Compression↗
Accelerating defect predictions in semiconductors using graph neural networks
First-principles computations reliably predict the energetics of point defects in semiconductors but are constrained by the expense of using large supercells and advanced levels of theory. Machine learning models trained on computational data, especially ones that sufficiently encode defect coordination environments, can be used to accelerate defect predictions. Here, we develop a framework for the prediction and screening of native defects and functional impurities in a chemical space of group IV, III–V, and II–VI zinc blende semiconductors, powered by crystal Graph-based Neural Networks (GNNs) trained on high-throughput density functional theory (DFT) data. Using an innovative approach of sampling partially optimized defect configurations from DFT calculations, we generate one of the largest computational defect datasets to date, containing many types of vacancies, self-interstitials, anti-site substitutions, impurity interstitials and substitutions, as well as some defect complexes. We applied three types of established GNN techniques, namely crystal graph convolutional neural network, materials graph network, and Atomistic Line Graph Neural Network (ALIGNN), to rigorously train models for predicting defect formation energy (DFE) in multiple charge states and chemical potential conditions. We find that ALIGNN yields the best DFE predictions with root mean square errors around 0.3 eV, which represents a prediction accuracy of 98% given the range of values within the dataset, improving significantly on the state-of-the-art. We further show that GNN-based defective structure optimization can take us close to DFT-optimized geometries at a fraction of the cost of full DFT. The current models are based on the semi-local generalized gradient approximation-Perdew–Burke–Ernzerhof (PBE) functional but are highly promising because of the correlation of computed energetics and defect levels with higher levels of theory and experimental data, the accuracy and necessity of discovering novel metastable and low energy defect structures at the PBE level of theory before advanced methods could be applied, and the ability to train multi-fidelity models in the future with new data from non-local functionals. The DFT-GNN models enable prediction and screening across thousands of hypothetical defects based on both unoptimized and partially optimized defective structures, helping identify electronically active defects in technologically important semiconductors.
Rahman, Md Habibur (ORCID:000000027705984X)↗