This paper shows how a Graph Neural Network (GNN) can be used to learn an Inverse Kinematics (IK) based on an automatically generated dataset. The generated Inverse Kinematics is generalized to a family of manipulators with the same Degree of Freedom (DOF), but varying link length configurations. The results indicate a position error of less than 1.0 cm for 3 DOF and 4.5 cm for 5 DOF, and orientation error of 2$^\circ$ for 3 DOF and 8.2$^\circ$ for 6 DOF, which allows the deployment to certain real world-problems. However, out-of-domain errors and lack of extrapolation can be observed in the resulting GNN. An extensive analysis of these errors indicates potential for enhancement in the future. Consequently, the generated GNNs are tailored to be used in future work as an inductive bias to generate analytical equations through symbolic regression.
As machine learning (ML) techniques gain prominence in power system research, validating these methods' effectiveness under real-world conditions requires real-time hardware-in-the-loop (HIL) simulations. HIL simulation platforms enable the integration of computational models with physical devices, allowing rigorous testing across diverse scenarios critical to system resilience and reliability. In this study, we develop a SafePowerGraph-HIL framework that utilizes HIL simulations on the IEEE 9-bus system, modeled in Hypersim, to generate high-fidelity data, which is then transmitted in real-time via SCADA to an AWS cloud database before being input into a Heterogeneous Graph Neural Network (HGNN) model designed for power system state estimation and dynamic analysis. By leveraging Hypersim's capabilities, we simulate complex grid interactions, providing a robust dataset that captures critical parameters for HGNN training. The trained HGNN is subsequently validated using newly generated data under varied system conditions, demonstrating accuracy and robustness in predicting power system states. The results underscore the potential of integrating HIL with advanced neural network architectures to enhance the real-time operational capabilities of power systems. This approach represents a significant advancement toward the development of intelligent, adaptive control strategies that support the robustness and resilience of evolving power grids.
This paper presents a novel graph-based deep learning model for tasks involving relations between two nodes (edge-centric tasks), where the focus lies on predicting relationships and interactions between pairs of nodes rather than node properties themselves. This model combines supervised and self-supervised learning, taking into account for the loss function the embeddings learned and patterns with and without ground truth. Additionally it incorporates an attention mechanism that leverages both node and edge features. The architecture, trained end-to-end, comprises two primary components: embedding generation and prediction. First, a graph neural network (GNN) transform raw node features into dense, low-dimensional embeddings, incorporating edge attributes. Then, a feedforward neural model processes the node embeddings to produce the final output. Experiments demonstrate that our model matches or exceeds existing methods for protein-protein interactions prediction and Gene Ontology (GO) terms prediction. The model also performs effectively with one-hot encoding for node features, providing a solution for the previously unsolved problem of predicting similarity between compounds with unknown structures.
Combinatorial optimization (CO) problems are pivotal across various industrial applications, where the speed of solving these problems is crucial. Improving the performance of CO solvers across diverse input instances requires fine-tuning solver parameters for each instance. However, this tuning process is time-consuming, and the time required increases with the number of instances. To address this, a method called instance-specific algorithm configuration (ISAC) has been devised. This approach involves two main steps: training and execution. During the training step, features are extracted from various instances and then grouped into clusters. For each cluster, parameters are fine-tuned. This cluster-specific tuning process results in a set of generalized parameters for instances belonging to each class. In the execution step, features are extracted from an unknown instance to determine its cluster, and the corresponding pre-tuned parameters are applied. Generally, the running time of a solver is evaluated by the time to solution ($TTS$). However, methods like ISAC require preprocessing. Therefore, the total execution time is $T_{tot}=TTS+T_{tune}$, where $T_{tune}$ represents the tuning time. While the goal is to minimize $T_{tot}$, it is important to note that extracting features in the ISAC method requires a certain amount of computational time. The extracting features include summary statistics of the solver execution logs, which takes several 10 seconds. This research presents a method to significantly reduce the time of the ISAC execution step by streamlining feature extraction and class determination with a graph neural network. Experimental results show that $T_{tune}$ in the execution step, which take several 10 seconds in the original ISAC manner, could be reduced to sub-seconds.
Heterogeneous information networks (HINs) can be used to model various real-world systems. As HINs consist of multiple types of nodes, edges, and node features, it is nontrivial to directly apply graph neural network (GNN) techniques in heterogeneous cases. There are two remaining major challenges. First, homogeneous message passing in a recursive manner neglects the distinct types of nodes and edges in different hops, leading to unnecessary information mixing. This often results in the incorporation of ``noise'' from uncorrelated intermediate neighbors, thereby degrading performance. Second, feature learning should be handled differently for different types, which is challenging especially when the type sizes are large. To bridge this gap, we develop a novel framework - AutoGNR, to directly utilize and automatically extract effective heterogeneous information. Instead of recursive homogeneous message passing, we introduce a non-recursive message passing mechanism for GNN to mitigate noise from uncorrelated node types in HINs. Furthermore, under the non-recursive framework, we manage to efficiently perform neural architecture search for an optimal GNN structure in a differentiable way, which can automatically define the heterogeneous paths for aggregation. Our tailored search space encompasses more effective candidates while maintaining a tractable size. Experiments show that AutoGNR consistently outperforms state-of-the-art methods on both normal and large scale real-world HIN datasets.
Modeling radio propagation is essential for wireless network design and performance optimization. Traditional methods rely on physics models of radio propagation, which can be inaccurate or inflexible. In this work, we propose using graph neural networks to learn radio propagation behaviors directly from real-world network data. Our approach converts the radio propagation environment into a graph representation, with nodes corresponding to locations and edges representing spatial and ray-tracing relationships between locations. The graph is generated by converting images of the environment into a graph structure, with specific relationships between nodes. The model is trained on this graph representation, using sensor measurements as target data. We demonstrate that the graph neural network, which learns to predict radio propagation directly from data, achieves competitive performance compared to traditional heuristic models. This data-driven approach outperforms classic numerical solvers in terms of both speed and accuracy. To the best of our knowledge, we are the first to apply graph neural networks to real-world radio propagation data to generate coverage maps, enabling generative models of signal propagation with point measurements only.
Searching for the Extreme Operating Conditions (EOCs) is one of the core problems of power system relay protection setting calculation. The current methods based on brute-force search, heuristic algorithms, and mathematical programming can hardly meet the requirements of today's power systems in terms of computation speed due to the drastic changes in operating conditions induced by renewables and power electronics. This paper proposes an EOC fast search method, named Graph Dueling Double Deep Q Network (Graph D3QN), which combines graph neural network and deep reinforcement learning to address this challenge. First, the EOC search problem is modeled as a Markov decision process, where the information of the underlying power system is extracted using graph neural networks, so that the EOC of the system can be found via deep reinforcement learning. Then, a two-stage Guided Learning and Free Exploration (GLFE) training framework is constructed to accelerate the convergence speed of reinforcement learning. Finally, the proposed Graph D3QN method is validated through case studies of searching maximum fault current for relay protection setting calculation on the IEEE 39-bus and 118-bus systems. The experimental results demonstrate that Graph D3QN can reduce the computation time by 10 to 1000 times while guaranteeing the accuracy of the selected EOCs.
Although the pure component vapor pressure is one of the most important properties for designing chemical processes, no broadly applicable, sufficiently accurate, and open-source prediction method has been available. To overcome this, we have developed GRAPPA - a hybrid graph neural network for predicting vapor pressures of pure components. GRAPPA enables the prediction of the vapor pressure curve of basically any organic molecule, requiring only the molecular structure as input. The new model consists of three parts: A graph attention network for the message passing step, a pooling function that captures long-range interactions, and a prediction head that yields the component-specific parameters of the Antoine equation, from which the vapor pressure can readily and consistently be calculated for any temperature. We have trained and evaluated GRAPPA on experimental vapor pressure data of almost 25,000 pure components. We found excellent prediction accuracy for unseen components, outperforming state-of-the-art group contribution methods and other machine learning approaches in applicability and accuracy. The trained model and its code are fully disclosed, and GRAPPA is directly applicable via the interactive website ml-prop.mv.rptu.de.
Determining whether a candidate crystalline material is thermodynamically stable depends on identifying its true ground-state structure, a central challenge in computational materials science. We introduce CrystalGRW, a diffusion-based generative model on Riemannian manifolds that proposes novel crystal configurations and can predict stable phases validated by density functional theory. The crystal properties, such as fractional coordinates, atomic types, and lattice matrices, are represented on suitable Riemannian manifolds, ensuring that new predictions generated through the diffusion process preserve the periodicity of crystal structures. We incorporate an equivariant graph neural network to also account for rotational and translational symmetries during the generation process. CrystalGRW demonstrates the ability to generate realistic crystal structures that are close to their ground states with accuracy comparable to existing models, while also enabling conditional control, such as specifying a desired crystallographic point group. These features help accelerate materials discovery and inverse design by offering stable, symmetry-consistent crystal candidates for experimental validation.
We investigate combining imaging and shape features extracted from MRI for the clinically relevant tasks of brain age prediction and Alzheimer's disease classification. Our proposed model fuses ResNet-extracted image embeddings with shape embeddings from a bespoke graph neural network. The shape embeddings are derived from surface meshes of 15 brain structures, capturing detailed geometric information. Combined with the appearance features from T1-weighted images, we observe improvements in the prediction performance on both tasks, with substantial gains for classification. We evaluate the model using public datasets, including CamCAN, IXI, and OASIS3, demonstrating the effectiveness of fusing imaging and shape features for brain analysis.
The rapid expansion of social media platforms has provided unprecedented access to massive amounts of multimodal user-generated content. Comprehending user emotions can provide valuable insights for improving communication and understanding of human behaviors. Despite significant advancements in Affective Computing, the diverse factors influencing user emotions in social networks remain relatively understudied. Moreover, there is a notable lack of deep learning-based methods for predicting user emotions in social networks, which could be addressed by leveraging the extensive multimodal data available. This work presents a novel formulation of personalized emotion prediction in social networks based on heterogeneous graph learning. Building upon this formulation, we design HMG-Emo, a Heterogeneous Multimodal Graph Learning Framework that utilizes deep learning-based features for user emotion recognition. Additionally, we include a dynamic context fusion module in HMG-Emo that is capable of adaptively integrating the different modalities in social media data. Through extensive experiments, we demonstrate the effectiveness of HMG-Emo and verify the superiority of adopting a graph neural network-based approach, which outperforms existing baselines that use rich hand-crafted features. To the best of our knowledge, HMG-Emo is the first multimodal and deep-learning-based approach to predict personalized emotions within online social networks. Our work highlights the significance of exploiting advanced deep learning techniques for less-explored problems in Affective Computing.
Accurate, interpretable, and real-time modeling of multi-body dynamical systems is essential for predicting behaviors and inferring physical properties in natural and engineered environments. Traditional physics-based models face scalability challenges and are computationally demanding, while data-driven approaches like Graph Neural Networks (GNNs) often lack physical consistency, interpretability, and generalization. In this paper, we propose Dynami-CAL GraphNet, a Physics-Informed Graph Neural Network that integrates the learning capabilities of GNNs with physics-based inductive biases to address these limitations. Dynami-CAL GraphNet enforces pairwise conservation of linear and angular momentum for interacting nodes using edge-local reference frames that are equivariant to rotational symmetries, invariant to translations, and equivariant to node permutations. This design ensures physically consistent predictions of node dynamics while offering interpretable, edge-wise linear and angular impulses resulting from pairwise interactions. Evaluated on a 3D granular system with inelastic collisions, Dynami-CAL GraphNet demonstrates stable error accumulation over extended rollouts, effective extrapolations to unseen configurations, and robust handling of heterogeneous interactions and external forces. Dynami-CAL GraphNet offers significant advantages in fields requiring accurate, interpretable, and real-time modeling of complex multi-body dynamical systems, such as robotics, aerospace engineering, and materials science. By providing physically consistent and scalable predictions that adhere to fundamental conservation laws, it enables the inference of forces and moments while efficiently handling heterogeneous interactions and external forces.
Compositional Zero-Shot Learning (CZSL) aims to enable models to recognize novel compositions of visual states and objects that were absent during training. Existing methods predominantly focus on learning semantic representations of seen compositions but often fail to disentangle the independent features of states and objects in images, thereby limiting their ability to generalize to unseen compositions. To address this challenge, we propose Duplex, a novel dual-prototype learning method that integrates semantic and visual prototypes through a carefully designed dual-branch architecture, enabling effective representation learning for compositional tasks. Duplex utilizes a Graph Neural Network (GNN) to adaptively update visual prototypes, capturing complex interactions between states and objects. Additionally, it leverages the strong visual-semantic alignment of pre-trained Vision-Language Models (VLMs) and employs a multi-path architecture combined with prompt engineering to align image and text representations, ensuring robust generalization. Extensive experiments on three benchmark datasets demonstrate that Duplex outperforms state-of-the-art methods in both closed-world and open-world settings.
Transition states are a critical bottleneck in chemical transformations. Significant efforts have been made to develop algorithms that efficiently locate transition states on potential energy surfaces. However, the computational cost of ab-initio potential energy surface evaluation limits the size of chemical systems that can routinely studied. In this work, we develop and fine-tune a graph neural network potential energy function suitable for describing organic chemical reactions and use it to rapidly identify transition state guess structures. We successfully refine guess structures and locate a transition state in each test system considered and reduce the average number of ab-initio calculations by 47% though use of the graph neural network potential energy function. Our results show that modern machine learning models have reached levels of reliability whereby they can be used to accelerate routine computational chemistry tasks.
Graph Neural Networks (GNNs) are popular deep learning models designed to process graph-structured data through recursive neighborhood aggregations in the message passing process. When applied to semi-supervised node classification, the message-passing enables GNNs to understand short-range spatial interactions, but also causes them to suffer from over-smoothing and over-squashing. These challenges hinder model expressiveness and prevent the use of deeper models to capture long-range node interactions (LRIs) within the graph. Popular solutions for LRIs detection are either too expensive to process large graphs due to high time complexity or fail to generalize across diverse graph structures. To address these limitations, we propose a mechanism called \emph{information flow control}, which leverages a novel connectivity measure, called \emph{information flow score}, to address over-smoothing and over-squashing with linear computational overhead, supported by theoretical evidence. Finally, to prove the efficacy of our methodology we design DeltaGNN, the first scalable and generalizable approach for detecting long-range and short-range interactions. We benchmark our model across 10 real-world datasets, including graphs with varying sizes, topologies, densities, and homophilic ratios, showing superior performance with limited computational complexity. The implementation of the proposed methods are publicly available at https://github.com/basiralab/DeltaGNN.
While Annealing Machines (AM) have shown increasing capabilities in solving complex combinatorial problems, positioning themselves as a more immediate alternative to the expected advances of future fully quantum solutions, there are still scaling limitations. In parallel, Graph Neural Networks (GNN) have been recently adapted to solve combinatorial problems, showing competitive results and potentially high scalability due to their distributed nature. We propose a merging approach that aims at retaining both the accuracy exhibited by AMs and the representational flexibility and scalability of GNNs. Our model considers a compression step, followed by a supervised interaction where partial solutions obtained from the AM are used to guide local GNNs from where node feature representations are obtained and combined to initialize an additional GNN-based solver that handles the original graph's target problem. Intuitively, the AM can solve the combinatorial problem indirectly by infusing its knowledge into the GNN. Experiments on canonical optimization problems show that the idea is feasible, effectively allowing the AM to solve size problems beyond its original limits.
Global placement, a critical step in designing the physical layout of computer chips, is essential to optimize chip performance. Prior global placement methods optimize each circuit design individually from scratch. Their neglect of transferable knowledge limits solution efficiency and chip performance as circuit complexity drastically increases. This study presents TransPlace, a global placement framework that learns to place millions of mixed-size cells in continuous space. TransPlace introduces i) Netlist Graph to efficiently model netlist topology, ii) Cell-flow and relative position encoding to learn SE(2)-invariant representation, iii) a tailored graph neural network architecture for informed parameterization of placement knowledge, and iv) a two-stage strategy for coarse-to-fine placement. Compared to state-of-the-art placement methods, TransPlace-trained on a few high-quality placements-can place unseen circuits with 1.2x speedup while reducing congestion by 30%, timing by 9%, and wirelength by 5%.
Graph-based fraud detection faces significant challenges, such as severe class imbalance, inconsistent connections due to the scarcity of fraudulent nodes, and the camouflage of these nodes appearing like benign nodes. Existing studies often adopt the approach of filtering similar nodes to strengthen the homophily assumption of graph neural networks. However, to effectively address these issues, it is important to distinguish and adaptively utilize the labels of neighboring nodes. In this study, we propose the Label-Exploring Graph Neural Network (LEX-GNN), designed to enhance fraud detection by actively leveraging labeled node information. The core idea is that the manner of message passing and reception should vary depending on the node types. Specifically, we first predict the labels of nodes based on their original or previous representations. Subsequently, each node transmits differently processed messages according to its probability of being fraudulent. Finally, target nodes also receive the messages differently depending on their pre-predicted probability. Extensive experimental results on real-world benchmarks demonstrate that LEX-GNN outperforms existing state-of-the-art baselines. Our code is available at https://github.com/wdhyun/LEX-GNN.
This R\&D project, initiated by the DOE Nuclear Physics AI-Machine Learning initiative in 2022, leverages AI to address data processing challenges in high-energy nuclear experiments (RHIC, LHC, and future EIC). Our focus is on developing a demonstrator for real-time processing of high-rate data streams from sPHENIX experiment tracking detectors. The limitations of a 15 kHz maximum trigger rate imposed by the calorimeters can be negated by intelligent use of streaming technology in the tracking system. The approach efficiently identifies low momentum rare heavy flavor events in high-rate p+p collisions (3MHz), using Graph Neural Network (GNN) and High Level Synthesis for Machine Learning (hls4ml). Success at sPHENIX promises immediate benefits, minimizing resources and accelerating the heavy-flavor measurements. The approach is transferable to other fields. For the EIC, we develop a DIS-electron tagger using Artificial Intelligence - Machine Learning (AI-ML) algorithms for real-time identification, showcasing the transformative potential of AI and FPGA technologies in high-energy nuclear and particle experiments real-time data processing pipelines.
Spatial-temporal data, fundamental to many intelligent applications, reveals dependencies indicating causal links between present measurements at specific locations and historical data at the same or other locations. Within this context, adaptive spatial-temporal graph neural networks (ASTGNNs) have emerged as valuable tools for modelling these dependencies, especially through a data-driven approach rather than pre-defined spatial graphs. While this approach offers higher accuracy, it presents increased computational demands. Addressing this challenge, this paper delves into the concept of localisation within ASTGNNs, introducing an innovative perspective that spatial dependencies should be dynamically evolving over time. We introduce \textit{DynAGS}, a localised ASTGNN framework aimed at maximising efficiency and accuracy in distributed deployment. This framework integrates dynamic localisation, time-evolving spatial graphs, and personalised localisation, all orchestrated around the Dynamic Graph Generator, a light-weighted central module leveraging cross attention. The central module can integrate historical information in a node-independent manner to enhance the feature representation of nodes at the current moment. This improved feature representation is then used to generate a dynamic sparse graph without the need for costly data exchanges, and it supports personalised localisation. Performance assessments across two core ASTGNN architectures and nine real-world datasets from various applications reveal that \textit{DynAGS} outshines current benchmarks, underscoring that the dynamic modelling of spatial dependencies can drastically improve model expressibility, flexibility, and system efficiency, especially in distributed settings.