Daily Papers

Volatility forecasting is essential for risk management and decision-making in financial markets. Traditional models like Generalized Autoregressive Conditional Heteroskedasticity (GARCH) effectively capture volatility clustering but often fail to model complex, non-linear interdependencies between multiple indices. This paper proposes a novel approach using Graph Neural Networks (GNNs) to represent global financial markets as dynamic graphs. The Temporal Graph Attention Network (Temporal GAT) combines Graph Convolutional Networks (GCNs) and Graph Attention Networks (GATs) to capture the temporal and structural dynamics of volatility spillovers. By utilizing correlation-based and volatility spillover indices, the Temporal GAT constructs directed graphs that enhance the accuracy of volatility predictions. Empirical results from a 15-year study of eight major global indices show that the Temporal GAT outperforms traditional GARCH models and other machine learning methods, particularly in short- to mid-term forecasts. The sensitivity and scenario-based analysis over a range of parameters and hyperparameters further demonstrate the significance of the proposed technique. Hence, this work highlights the potential of GNNs in modeling complex market behaviors, providing valuable insights for financial analysts and investors.

Memory-based Dynamic Graph Neural Networks (MDGNNs) are a family of dynamic graph neural networks that leverage a memory module to extract, distill, and memorize long-term temporal dependencies, leading to superior performance compared to memory-less counterparts. However, training MDGNNs faces the challenge of handling entangled temporal and structural dependencies, requiring sequential and chronological processing of data sequences to capture accurate temporal patterns. During the batch training, the temporal data points within the same batch will be processed in parallel, while their temporal dependencies are neglected. This issue is referred to as temporal discontinuity and restricts the effective temporal batch size, limiting data parallelism and reducing MDGNNs' flexibility in industrial applications. This paper studies the efficient training of MDGNNs at scale, focusing on the temporal discontinuity in training MDGNNs with large temporal batch sizes. We first conduct a theoretical study on the impact of temporal batch size on the convergence of MDGNN training. Based on the analysis, we propose PRES, an iterative prediction-correction scheme combined with a memory coherence learning objective to mitigate the effect of temporal discontinuity, enabling MDGNNs to be trained with significantly larger temporal batches without sacrificing generalization performance. Experimental results demonstrate that our approach enables up to a 4x larger temporal batch (3.4x speed-up) during MDGNN training.

Temporal Graph Neural Networks have garnered substantial attention for their capacity to model evolving structural and temporal patterns while exhibiting impressive performance. However, it is known that these architectures are encumbered by issues that constrain their performance, such as over-squashing and over-smoothing. Meanwhile, Transformers have demonstrated exceptional computational capacity to effectively address challenges related to long-range dependencies. Consequently, we introduce Todyformer-a novel Transformer-based neural network tailored for dynamic graphs. It unifies the local encoding capacity of Message-Passing Neural Networks (MPNNs) with the global encoding of Transformers through i) a novel patchifying paradigm for dynamic graphs to improve over-squashing, ii) a structure-aware parametric tokenization strategy leveraging MPNNs, iii) a Transformer with temporal positional-encoding to capture long-range dependencies, and iv) an encoding architecture that alternates between local and global contextualization, mitigating over-smoothing in MPNNs. Experimental evaluations on public benchmark datasets demonstrate that Todyformer consistently outperforms the state-of-the-art methods for downstream tasks. Furthermore, we illustrate the underlying aspects of the proposed model in effectively capturing extensive temporal dependencies in dynamic graphs.

While Graph Neural Networks have gained popularity in multiple domains, graph-structured input remains a major challenge due to (a) over-smoothing, (b) noisy neighbours (heterophily), and (c) the suspended animation problem. To address all these problems simultaneously, we propose a novel graph neural network FDGATII, inspired by attention mechanism's ability to focus on selective information supplemented with two feature preserving mechanisms. FDGATII combines Initial Residuals and Identity Mapping with the more expressive dynamic self-attention to handle noise prevalent from the neighbourhoods in heterophilic data sets. By using sparse dynamic attention, FDGATII is inherently parallelizable in design, whist efficient in operation; thus theoretically able to scale to arbitrary graphs with ease. Our approach has been extensively evaluated on 7 datasets. We show that FDGATII outperforms GAT and GCN based benchmarks in accuracy and performance on fully supervised tasks, obtaining state-of-the-art results on Chameleon and Cornell datasets with zero domain-specific graph pre-processing, and demonstrate its versatility and fairness.

Modeling dynamic graphs, such as those found in social networks, recommendation systems, and e-commerce platforms, is crucial for capturing evolving relationships and delivering relevant insights over time. Traditional approaches primarily rely on graph neural networks with temporal components or sequence generation models, which often focus narrowly on the historical context of target nodes. This limitation restricts the ability to adapt to new and emerging patterns in dynamic graphs. To address this challenge, we propose a novel framework, Retrieval-Augmented Generation for Dynamic Graph modeling (RAG4DyG), which enhances dynamic graph predictions by incorporating contextually and temporally relevant examples from broader graph structures. Our approach includes a time- and context-aware contrastive learning module to identify high-quality demonstrations and a graph fusion strategy to effectively integrate these examples with historical contexts. The proposed framework is designed to be effective in both transductive and inductive scenarios, ensuring adaptability to previously unseen nodes and evolving graph structures. Extensive experiments across multiple real-world datasets demonstrate the effectiveness of RAG4DyG in improving predictive accuracy and adaptability for dynamic graph modeling. The code and datasets are publicly available at https://github.com/YuxiaWu/RAG4DyG.

Vision graph neural networks (ViG) offer a new avenue for exploration in computer vision. A major bottleneck in ViGs is the inefficient k-nearest neighbor (KNN) operation used for graph construction. To solve this issue, we propose a new method for designing ViGs, Dynamic Axial Graph Construction (DAGC), which is more efficient than KNN as it limits the number of considered graph connections made within an image. Additionally, we propose a novel CNN-GNN architecture, GreedyViG, which uses DAGC. Extensive experiments show that GreedyViG beats existing ViG, CNN, and ViT architectures in terms of accuracy, GMACs, and parameters on image classification, object detection, instance segmentation, and semantic segmentation tasks. Our smallest model, GreedyViG-S, achieves 81.1% top-1 accuracy on ImageNet-1K, 2.9% higher than Vision GNN and 2.2% higher than Vision HyperGraph Neural Network (ViHGNN), with less GMACs and a similar number of parameters. Our largest model, GreedyViG-B obtains 83.9% top-1 accuracy, 0.2% higher than Vision GNN, with a 66.6% decrease in parameters and a 69% decrease in GMACs. GreedyViG-B also obtains the same accuracy as ViHGNN with a 67.3% decrease in parameters and a 71.3% decrease in GMACs. Our work shows that hybrid CNN-GNN architectures not only provide a new avenue for designing efficient models, but that they can also exceed the performance of current state-of-the-art models.

Recent advances in neural algorithmic reasoning with graph neural networks (GNNs) are propped up by the notion of algorithmic alignment. Broadly, a neural network will be better at learning to execute a reasoning task (in terms of sample complexity) if its individual components align well with the target algorithm. Specifically, GNNs are claimed to align with dynamic programming (DP), a general problem-solving strategy which expresses many polynomial-time algorithms. However, has this alignment truly been demonstrated and theoretically quantified? Here we show, using methods from category theory and abstract algebra, that there exists an intricate connection between GNNs and DP, going well beyond the initial observations over individual algorithms such as Bellman-Ford. Exposing this connection, we easily verify several prior findings in the literature, produce better-grounded GNN architectures for edge-centric tasks, and demonstrate empirical results on the CLRS algorithmic reasoning benchmark. We hope our exposition will serve as a foundation for building stronger algorithmically aligned GNNs.

Node centralities play a pivotal role in network science, social network analysis, and recommender systems. In temporal data, static path-based centralities like closeness or betweenness can give misleading results about the true importance of nodes in a temporal graph. To address this issue, temporal generalizations of betweenness and closeness have been defined that are based on the shortest time-respecting paths between pairs of nodes. However, a major issue of those generalizations is that the calculation of such paths is computationally expensive. Addressing this issue, we study the application of De Bruijn Graph Neural Networks (DBGNN), a causality-aware graph neural network architecture, to predict temporal path-based centralities in time series data. We experimentally evaluate our approach in 13 temporal graphs from biological and social systems and show that it considerably improves the prediction of both betweenness and closeness centrality compared to a static Graph Convolutional Neural Network.

Reasoning system dynamics is one of the most important analytical approaches for many scientific studies. With the initial state of a system as input, the recent graph neural networks (GNNs)-based methods are capable of predicting the future state distant in time with high accuracy. Although these methods have diverse designs in modeling the coordinates and interacting forces of the system, we show that they actually share a common paradigm that learns the integration of the velocity over the interval between the initial and terminal coordinates. However, their integrand is constant w.r.t. time. Inspired by this observation, we propose a new approach to predict the integration based on several velocity estimations with Newton-Cotes formulas and prove its effectiveness theoretically. Extensive experiments on several benchmarks empirically demonstrate consistent and significant improvement compared with the state-of-the-art methods.

Graph neural networks are popular architectures for graph machine learning, based on iterative computation of node representations of an input graph through a series of invariant transformations. A large class of graph neural networks follow a standard message-passing paradigm: at every layer, each node state is updated based on an aggregate of messages from its neighborhood. In this work, we propose a novel framework for training graph neural networks, where every node is viewed as a player that can choose to either 'listen', 'broadcast', 'listen and broadcast', or to 'isolate'. The standard message propagation scheme can then be viewed as a special case of this framework where every node 'listens and broadcasts' to all neighbors. Our approach offers a more flexible and dynamic message-passing paradigm, where each node can determine its own strategy based on their state, effectively exploring the graph topology while learning. We provide a theoretical analysis of the new message-passing scheme which is further supported by an extensive empirical analysis on a synthetic dataset and on real-world datasets.

Advancement in finite element methods have become essential in various disciplines, and in particular for Computational Fluid Dynamics (CFD), driving research efforts for improved precision and efficiency. While Convolutional Neural Networks (CNNs) have found success in CFD by mapping meshes into images, recent attention has turned to leveraging Graph Neural Networks (GNNs) for direct mesh processing. This paper introduces a novel model merging Self-Attention with Message Passing in GNNs, achieving a 15\% reduction in RMSE on the well known flow past a cylinder benchmark. Furthermore, a dynamic mesh pruning technique based on Self-Attention is proposed, that leads to a robust GNN-based multigrid approach, also reducing RMSE by 15\%. Additionally, a new self-supervised training method based on BERT is presented, resulting in a 25\% RMSE reduction. The paper includes an ablation study and outperforms state-of-the-art models on several challenging datasets, promising advancements similar to those recently achieved in natural language and image processing. Finally, the paper introduces a dataset with meshes larger than existing ones by at least an order of magnitude. Code and Datasets will be released at https://github.com/DonsetPG/multigrid-gnn.

Graph representation learning resurges as a trending research subject owing to the widespread use of deep learning for Euclidean data, which inspire various creative designs of neural networks in the non-Euclidean domain, particularly graphs. With the success of these graph neural networks (GNN) in the static setting, we approach further practical scenarios where the graph dynamically evolves. Existing approaches typically resort to node embeddings and use a recurrent neural network (RNN, broadly speaking) to regulate the embeddings and learn the temporal dynamics. These methods require the knowledge of a node in the full time span (including both training and testing) and are less applicable to the frequent change of the node set. In some extreme scenarios, the node sets at different time steps may completely differ. To resolve this challenge, we propose EvolveGCN, which adapts the graph convolutional network (GCN) model along the temporal dimension without resorting to node embeddings. The proposed approach captures the dynamism of the graph sequence through using an RNN to evolve the GCN parameters. Two architectures are considered for the parameter evolution. We evaluate the proposed approach on tasks including link prediction, edge classification, and node classification. The experimental results indicate a generally higher performance of EvolveGCN compared with related approaches. The code is available at https://github.com/IBM/EvolveGCN.

Videos of robots interacting with objects encode rich information about the objects' dynamics. However, existing video prediction approaches typically do not explicitly account for the 3D information from videos, such as robot actions and objects' 3D states, limiting their use in real-world robotic applications. In this work, we introduce a framework to learn object dynamics directly from multi-view RGB videos by explicitly considering the robot's action trajectories and their effects on scene dynamics. We utilize the 3D Gaussian representation of 3D Gaussian Splatting (3DGS) to train a particle-based dynamics model using Graph Neural Networks. This model operates on sparse control particles downsampled from the densely tracked 3D Gaussian reconstructions. By learning the neural dynamics model on offline robot interaction data, our method can predict object motions under varying initial configurations and unseen robot actions. The 3D transformations of Gaussians can be interpolated from the motions of control particles, enabling the rendering of predicted future object states and achieving action-conditioned video prediction. The dynamics model can also be applied to model-based planning frameworks for object manipulation tasks. We conduct experiments on various kinds of deformable materials, including ropes, clothes, and stuffed animals, demonstrating our framework's ability to model complex shapes and dynamics. Our project page is available at https://gs-dynamics.github.io.

Time series are the primary data type used to record dynamic system measurements and generated in great volume by both physical sensors and online processes (virtual sensors). Time series analytics is therefore crucial to unlocking the wealth of information implicit in available data. With the recent advancements in graph neural networks (GNNs), there has been a surge in GNN-based approaches for time series analysis. These approaches can explicitly model inter-temporal and inter-variable relationships, which traditional and other deep neural network-based methods struggle to do. In this survey, we provide a comprehensive review of graph neural networks for time series analysis (GNN4TS), encompassing four fundamental dimensions: forecasting, classification, anomaly detection, and imputation. Our aim is to guide designers and practitioners to understand, build applications, and advance research of GNN4TS. At first, we provide a comprehensive task-oriented taxonomy of GNN4TS. Then, we present and discuss representative research works and introduce mainstream applications of GNN4TS. A comprehensive discussion of potential future research directions completes the survey. This survey, for the first time, brings together a vast array of knowledge on GNN-based time series research, highlighting foundations, practical applications, and opportunities of graph neural networks for time series analysis.

Temporal graphs are widely used to model dynamic systems with time-varying interactions. In real-world scenarios, the underlying mechanisms of generating future interactions in dynamic systems are typically governed by a set of recurring substructures within the graph, known as temporal motifs. Despite the success and prevalence of current temporal graph neural networks (TGNN), it remains uncertain which temporal motifs are recognized as the significant indications that trigger a certain prediction from the model, which is a critical challenge for advancing the explainability and trustworthiness of current TGNNs. To address this challenge, we propose a novel approach, called Temporal Motifs Explainer (TempME), which uncovers the most pivotal temporal motifs guiding the prediction of TGNNs. Derived from the information bottleneck principle, TempME extracts the most interaction-related motifs while minimizing the amount of contained information to preserve the sparsity and succinctness of the explanation. Events in the explanations generated by TempME are verified to be more spatiotemporally correlated than those of existing approaches, providing more understandable insights. Extensive experiments validate the superiority of TempME, with up to 8.21% increase in terms of explanation accuracy across six real-world datasets and up to 22.96% increase in boosting the prediction Average Precision of current TGNNs.

Link prediction is crucial for understanding complex networks but traditional Graph Neural Networks (GNNs) often rely on random negative sampling, leading to suboptimal performance. This paper introduces Fuzzy Graph Attention Networks (FGAT), a novel approach integrating fuzzy rough sets for dynamic negative sampling and enhanced node feature aggregation. Fuzzy Negative Sampling (FNS) systematically selects high-quality negative edges based on fuzzy similarities, improving training efficiency. FGAT layer incorporates fuzzy rough set principles, enabling robust and discriminative node representations. Experiments on two research collaboration networks demonstrate FGAT's superior link prediction accuracy, outperforming state-of-the-art baselines by leveraging the power of fuzzy rough sets for effective negative sampling and node feature learning.

Recent advances in text-to-speech, particularly those based on Graph Neural Networks (GNNs), have significantly improved the expressiveness of short-form synthetic speech. However, generating human-parity long-form speech with high dynamic prosodic variations is still challenging. To address this problem, we expand the capabilities of GNNs with a hierarchical prosody modeling approach, named HiGNN-TTS. Specifically, we add a virtual global node in the graph to strengthen the interconnection of word nodes and introduce a contextual attention mechanism to broaden the prosody modeling scope of GNNs from intra-sentence to inter-sentence. Additionally, we perform hierarchical supervision from acoustic prosody on each node of the graph to capture the prosodic variations with a high dynamic range. Ablation studies show the effectiveness of HiGNN-TTS in learning hierarchical prosody. Both objective and subjective evaluations demonstrate that HiGNN-TTS significantly improves the naturalness and expressiveness of long-form synthetic speech.

3D models are widely used in various industries, and mesh data has become an indispensable part of 3D modeling because of its unique advantages. Mesh data can provide an intuitive and practical expression of rich 3D information. However, its disordered, irregular data structure and complex surface information make it challenging to apply with deep learning models directly. Traditional mesh data processing methods often rely on mesh models with many limitations, such as manifold, which restrict their application scopes in reality and do not fully utilize the advantages of mesh models. This paper proposes a novel end-to-end framework for addressing the challenges associated with deep learning in mesh models centered around graph neural networks (GNN) and is titled InfoGNN. InfoGNN treats the mesh model as a graph, which enables it to handle irregular mesh data efficiently. Moreover, we propose InfoConv and InfoMP modules, which utilize the position information of the points and fully use the static information such as face normals, dihedral angles, and dynamic global feature information to fully use all kinds of data. In addition, InfoGNN is an end-to-end framework, and we simplify the network design to make it more efficient, paving the way for efficient deep learning of complex 3D models. We conducted experiments on several publicly available datasets, and the results show that InfoGNN achieves excellent performance in mesh classification and segmentation tasks.

Recent works in geometric deep learning have introduced neural networks that allow performing inference tasks on three-dimensional geometric data by defining convolution, and sometimes pooling, operations on triangle meshes. These methods, however, either consider the input mesh as a graph, and do not exploit specific geometric properties of meshes for feature aggregation and downsampling, or are specialized for meshes, but rely on a rigid definition of convolution that does not properly capture the local topology of the mesh. We propose a method that combines the advantages of both types of approaches, while addressing their limitations: we extend a primal-dual framework drawn from the graph-neural-network literature to triangle meshes, and define convolutions on two types of graphs constructed from an input mesh. Our method takes features for both edges and faces of a 3D mesh as input and dynamically aggregates them using an attention mechanism. At the same time, we introduce a pooling operation with a precise geometric interpretation, that allows handling variations in the mesh connectivity by clustering mesh faces in a task-driven fashion. We provide theoretical insights of our approach using tools from the mesh-simplification literature. In addition, we validate experimentally our method in the tasks of shape classification and shape segmentation, where we obtain comparable or superior performance to the state of the art.

The interrupting swap-allowed blocking job shop problem (ISBJSSP) is a complex scheduling problem that is able to model many manufacturing planning and logistics applications realistically by addressing both the lack of storage capacity and unforeseen production interruptions. Subjected to random disruptions due to machine malfunction or maintenance, industry production settings often choose to adopt dispatching rules to enable adaptive, real-time re-scheduling, rather than traditional methods that require costly re-computation on the new configuration every time the problem condition changes dynamically. To generate dispatching rules for the ISBJSSP problem, a method that uses graph neural networks and reinforcement learning is proposed. ISBJSSP is formulated as a Markov decision process. Using proximal policy optimization, an optimal scheduling policy is learnt from randomly generated instances. Employing a set of reported benchmark instances, we conduct a detailed experimental study on ISBJSSP instances with a range of machine shutdown probabilities to show that the scheduling policies generated can outperform or are at least as competitive as existing dispatching rules with predetermined priority. This study shows that the ISBJSSP, which requires real-time adaptive solutions, can be scheduled efficiently with the proposed machine learning method when production interruptions occur with random machine shutdowns.

Point clouds provide a flexible geometric representation suitable for countless applications in computer graphics; they also comprise the raw output of most 3D data acquisition devices. While hand-designed features on point clouds have long been proposed in graphics and vision, however, the recent overwhelming success of convolutional neural networks (CNNs) for image analysis suggests the value of adapting insight from CNN to the point cloud world. Point clouds inherently lack topological information so designing a model to recover topology can enrich the representation power of point clouds. To this end, we propose a new neural network module dubbed EdgeConv suitable for CNN-based high-level tasks on point clouds including classification and segmentation. EdgeConv acts on graphs dynamically computed in each layer of the network. It is differentiable and can be plugged into existing architectures. Compared to existing modules operating in extrinsic space or treating each point independently, EdgeConv has several appealing properties: It incorporates local neighborhood information; it can be stacked applied to learn global shape properties; and in multi-layer systems affinity in feature space captures semantic characteristics over potentially long distances in the original embedding. We show the performance of our model on standard benchmarks including ModelNet40, ShapeNetPart, and S3DIS.

Graph Transformers have recently been successful in various graph representation learning tasks, providing a number of advantages over message-passing Graph Neural Networks. Utilizing Graph Transformers for learning the representation of the brain functional connectivity network is also gaining interest. However, studies to date have underlooked the temporal dynamics of functional connectivity, which fluctuates over time. Here, we propose a method for learning the representation of dynamic functional connectivity with Graph Transformers. Specifically, we define the connectome embedding, which holds the position, structure, and time information of the functional connectivity graph, and use Transformers to learn its representation across time. We perform experiments with over 50,000 resting-state fMRI samples obtained from three datasets, which is the largest number of fMRI data used in studies by far. The experimental results show that our proposed method outperforms other competitive baselines in gender classification and age regression tasks based on the functional connectivity extracted from the fMRI data.

Graph neural networks (GNNs), in general, are built on the assumption of a static set of features characterizing each node in a graph. This assumption is often violated in practice. Existing methods partly address this issue through feature imputation. However, these techniques (i) assume uniformity of feature set across nodes, (ii) are transductive by nature, and (iii) fail to work when features are added or removed over time. In this work, we address these limitations through a novel GNN framework called GRAFENNE. GRAFENNE performs a novel allotropic transformation on the original graph, wherein the nodes and features are decoupled through a bipartite encoding. Through a carefully chosen message passing framework on the allotropic transformation, we make the model parameter size independent of the number of features and thereby inductive to both unseen nodes and features. We prove that GRAFENNE is at least as expressive as any of the existing message-passing GNNs in terms of Weisfeiler-Leman tests, and therefore, the additional inductivity to unseen features does not come at the cost of expressivity. In addition, as demonstrated over four real-world graphs, GRAFENNE empowers the underlying GNN with high empirical efficacy and the ability to learn in continual fashion over streaming feature sets.

Dynamics models learned from visual observations have shown to be effective in various robotic manipulation tasks. One of the key questions for learning such dynamics models is what scene representation to use. Prior works typically assume representation at a fixed dimension or resolution, which may be inefficient for simple tasks and ineffective for more complicated tasks. In this work, we investigate how to learn dynamic and adaptive representations at different levels of abstraction to achieve the optimal trade-off between efficiency and effectiveness. Specifically, we construct dynamic-resolution particle representations of the environment and learn a unified dynamics model using graph neural networks (GNNs) that allows continuous selection of the abstraction level. During test time, the agent can adaptively determine the optimal resolution at each model-predictive control (MPC) step. We evaluate our method in object pile manipulation, a task we commonly encounter in cooking, agriculture, manufacturing, and pharmaceutical applications. Through comprehensive evaluations both in the simulation and the real world, we show that our method achieves significantly better performance than state-of-the-art fixed-resolution baselines at the gathering, sorting, and redistribution of granular object piles made with various instances like coffee beans, almonds, corn, etc.

Spatio-Temporal Graph (STG) forecasting is a fundamental task in many real-world applications. Spatio-Temporal Graph Neural Networks have emerged as the most popular method for STG forecasting, but they often struggle with temporal out-of-distribution (OoD) issues and dynamic spatial causation. In this paper, we propose a novel framework called CaST to tackle these two challenges via causal treatments. Concretely, leveraging a causal lens, we first build a structural causal model to decipher the data generation process of STGs. To handle the temporal OoD issue, we employ the back-door adjustment by a novel disentanglement block to separate invariant parts and temporal environments from input data. Moreover, we utilize the front-door adjustment and adopt the Hodge-Laplacian operator for edge-level convolution to model the ripple effect of causation. Experiments results on three real-world datasets demonstrate the effectiveness and practicality of CaST, which consistently outperforms existing methods with good interpretability.

Motivation: Biomedical knowledge graphs (KGs) are crucial for drug discovery and disease understanding, yet their completion and reasoning are challenging. Knowledge Embedding (KE) methods capture global semantics but struggle with dynamic structural integration, while Graph Neural Networks (GNNs) excel locally but often lack semantic understanding. Even ensemble approaches, including those leveraging language models, often fail to achieve a deep, adaptive, and synergistic co-evolution between semantic comprehension and structural learning. Addressing this critical gap in fostering continuous, reciprocal refinement between these two aspects in complex biomedical KGs is paramount. Results: We introduce BioGraphFusion, a novel framework for deeply synergistic semantic and structural learning. BioGraphFusion establishes a global semantic foundation via tensor decomposition, guiding an LSTM-driven mechanism to dynamically refine relation embeddings during graph propagation. This fosters adaptive interplay between semantic understanding and structural learning, further enhanced by query-guided subgraph construction and a hybrid scoring mechanism. Experiments across three key biomedical tasks demonstrate BioGraphFusion's superior performance over state-of-the-art KE, GNN, and ensemble models. A case study on Cutaneous Malignant Melanoma 1 (CMM1) highlights its ability to unveil biologically meaningful pathways. Availability and Implementation: Source code and all training data are freely available for download at https://github.com/Y-TARL/BioGraphFusion. Supplementary information: Supplementary data are available at Bioinformatics online.

Control barrier functions (CBFs) enable guaranteed safe multi-agent navigation in the continuous domain. The resulting navigation performance, however, is highly sensitive to the underlying hyperparameters. Traditional approaches consider fixed CBFs (where parameters are tuned apriori), and hence, typically do not perform well in cluttered and highly dynamic environments: conservative parameter values can lead to inefficient agent trajectories, or even failure to reach goal positions, whereas aggressive parameter values can lead to infeasible controls. To overcome these issues, in this paper, we propose online CBFs, whereby hyperparameters are tuned in real-time, as a function of what agents perceive in their immediate neighborhood. Since the explicit relationship between CBFs and navigation performance is hard to model, we leverage reinforcement learning to learn CBF-tuning policies in a model-free manner. Because we parameterize the policies with graph neural networks (GNNs), we are able to synthesize decentralized agent controllers that adjust parameter values locally, varying the degree of conservative and aggressive behaviors across agents. Simulations as well as real-world experiments show that (i) online CBFs are capable of solving navigation scenarios that are infeasible for fixed CBFs, and (ii), that they improve navigation performance by adapting to other agents and changes in the environment.

DL compiler's primary function is to translate DNN programs written in high-level DL frameworks such as PyTorch and TensorFlow into portable executables. These executables can then be flexibly executed by the deployed host programs. However, existing DL compilers rely on a tracing mechanism, which involves feeding a runtime input to a neural network program and tracing the program execution paths to generate the computational graph necessary for compilation. Unfortunately, this mechanism falls short when dealing with modern dynamic neural networks (DyNNs) that possess varying computational graphs depending on the inputs. Consequently, conventional DL compilers struggle to accurately compile DyNNs into executable code. To address this limitation, we propose \tool, a general approach that enables any existing DL compiler to successfully compile DyNNs. \tool tackles the dynamic nature of DyNNs by introducing a compilation mechanism that redistributes the control and data flow of the original DNN programs during the compilation process. Specifically, \tool develops program analysis and program transformation techniques to convert a dynamic neural network into multiple sub-neural networks. Each sub-neural network is devoid of conditional statements and is compiled independently. Furthermore, \tool synthesizes a host module that models the control flow of the DyNNs and facilitates the invocation of the sub-neural networks. Our evaluation demonstrates the effectiveness of \tool, achieving a 100\% success rate in compiling all dynamic neural networks. Moreover, the compiled executables generated by \tool exhibit significantly improved performance, running between 1.12times and 20.21times faster than the original DyNNs executed on general-purpose DL frameworks.

There is a recent surge in the development of spatio-temporal forecasting models in the transportation domain. Long-range traffic forecasting, however, remains a challenging task due to the intricate and extensive spatio-temporal correlations observed in traffic networks. Current works primarily rely on road networks with graph structures and learn representations using graph neural networks (GNNs), but this approach suffers from over-smoothing problem in deep architectures. To tackle this problem, recent methods introduced the combination of GNNs with residual connections or neural ordinary differential equations (ODE). However, current graph ODE models face two key limitations in feature extraction: (1) they lean towards global temporal patterns, overlooking local patterns that are important for unexpected events; and (2) they lack dynamic semantic edges in their architectural design. In this paper, we propose a novel architecture called Graph-based Multi-ODE Neural Networks (GRAM-ODE) which is designed with multiple connective ODE-GNN modules to learn better representations by capturing different views of complex local and global dynamic spatio-temporal dependencies. We also add some techniques like shared weights and divergence constraints into the intermediate layers of distinct ODE-GNN modules to further improve their communication towards the forecasting task. Our extensive set of experiments conducted on six real-world datasets demonstrate the superior performance of GRAM-ODE compared with state-of-the-art baselines as well as the contribution of different components to the overall performance. The code is available at https://github.com/zbliu98/GRAM-ODE

Model compression is essential in the deployment of large Computer Vision models on embedded devices. However, static optimization techniques (e.g. pruning, quantization, etc.) neglect the fact that different inputs have different complexities, thus requiring different amount of computations. Dynamic Neural Networks allow to condition the number of computations to the specific input. The current literature on the topic is very extensive and fragmented. We present a comprehensive survey that synthesizes and unifies existing Dynamic Neural Networks research in the context of Computer Vision. Additionally, we provide a logical taxonomy based on which component of the network is adaptive: the output, the computation graph or the input. Furthermore, we argue that Dynamic Neural Networks are particularly beneficial in the context of Sensor Fusion for better adaptivity, noise reduction and information prioritization. We present preliminary works in this direction. We complement this survey with a curated repository listing all the surveyed papers, each with a brief summary of the solution and the code base when available: https://github.com/DTU-PAS/awesome-dynn-for-cv .

Deep learning is widely used in wireless communications but struggles with fixed neural network sizes, which limit their adaptability in environments where the number of users and antennas varies. To overcome this, this paper introduced a generalization strategy for precoding and power allocation in scalable wireless networks. Initially, we employ an innovative approach to abstract the wireless network into a homogeneous graph. This primarily focuses on bypassing the heterogeneous features between transmitter (TX) and user entities to construct a virtual homogeneous graph serving optimization objectives, thereby enabling all nodes in the virtual graph to share the same neural network. This "TX entity" is known as a base station (BS) in cellular networks and an access point (AP) in cell-free networks. Subsequently, we design a universal graph neural network, termed the information carrying graph neural network (ICGNN), to capture and integrate information from this graph, maintaining permutation invariance. Lastly, using ICGNN as the core algorithm, we tailor the neural network's input and output for specific problem requirements and validate its performance in two scenarios: 1) in cellular networks, we develop a matrix-inverse-free multi-user multi-input multi-output (MU-MIMO) precoding scheme using the conjugate gradient (CG) method, adaptable to varying user and antenna numbers; 2) in a cell-free network, facing dynamic variations in the number of users served by APs, the number of APs serving each user, and the number of antennas per AP, we propose a universal power allocation scheme. Simulations demonstrate that the proposed approach not only significantly reduces computational complexity but also achieves, and potentially exceeds, the spectral efficiency (SE) of conventional algorithms.

This paper introduces Graph Convolutional Recurrent Network (GCRN), a deep learning model able to predict structured sequences of data. Precisely, GCRN is a generalization of classical recurrent neural networks (RNN) to data structured by an arbitrary graph. Such structured sequences can represent series of frames in videos, spatio-temporal measurements on a network of sensors, or random walks on a vocabulary graph for natural language modeling. The proposed model combines convolutional neural networks (CNN) on graphs to identify spatial structures and RNN to find dynamic patterns. We study two possible architectures of GCRN, and apply the models to two practical problems: predicting moving MNIST data, and modeling natural language with the Penn Treebank dataset. Experiments show that exploiting simultaneously graph spatial and dynamic information about data can improve both precision and learning speed.

Signed networks allow us to model conflicting relationships and interactions, such as friend/enemy and support/oppose. These signed interactions happen in real-time. Modeling such dynamics of signed networks is crucial to understanding the evolution of polarization in the network and enabling effective prediction of the signed structure (i.e., link signs and signed weights) in the future. However, existing works have modeled either (static) signed networks or dynamic (unsigned) networks but not dynamic signed networks. Since both sign and dynamics inform the graph structure in different ways, it is non-trivial to model how to combine the two features. In this work, we propose a new Graph Neural Network (GNN)-based approach to model dynamic signed networks, named SEMBA: Signed link's Evolution using Memory modules and Balanced Aggregation. Here, the idea is to incorporate the signs of temporal interactions using separate modules guided by balance theory and to evolve the embeddings from a higher-order neighborhood. Experiments on 4 real-world datasets and 4 different tasks demonstrate that SEMBA consistently and significantly outperforms the baselines by up to 80% on the tasks of predicting signs of future links while matching the state-of-the-art performance on predicting the existence of these links in the future. We find that this improvement is due specifically to the superior performance of SEMBA on the minority negative class.

Graph neural networks (GNNs) achieve remarkable performance in graph machine learning tasks but can be hard to train on large-graph data, where their learning dynamics are not well understood. We investigate the training dynamics of large-graph GNNs using graph neural tangent kernels (GNTKs) and graphons. In the limit of large width, optimization of an overparametrized NN is equivalent to kernel regression on the NTK. Here, we investigate how the GNTK evolves as another independent dimension is varied: the graph size. We use graphons to define limit objects -- graphon NNs for GNNs, and graphon NTKs for GNTKs -- , and prove that, on a sequence of graphs, the GNTKs converge to the graphon NTK. We further prove that the spectrum of the GNTK, which is related to the directions of fastest learning which becomes relevant during early stopping, converges to the spectrum of the graphon NTK. This implies that in the large-graph limit, the GNTK fitted on a graph of moderate size can be used to solve the same task on the large graph, and to infer the learning dynamics of the large-graph GNN. These results are verified empirically on node regression and classification tasks.

This study introduces DrivAerNet, a large-scale high-fidelity CFD dataset of 3D industry-standard car shapes, and RegDGCNN, a dynamic graph convolutional neural network model, both aimed at aerodynamic car design through machine learning. DrivAerNet, with its 4000 detailed 3D car meshes using 0.5 million surface mesh faces and comprehensive aerodynamic performance data comprising of full 3D pressure, velocity fields, and wall-shear stresses, addresses the critical need for extensive datasets to train deep learning models in engineering applications. It is 60\% larger than the previously available largest public dataset of cars, and is the only open-source dataset that also models wheels and underbody. RegDGCNN leverages this large-scale dataset to provide high-precision drag estimates directly from 3D meshes, bypassing traditional limitations such as the need for 2D image rendering or Signed Distance Fields (SDF). By enabling fast drag estimation in seconds, RegDGCNN facilitates rapid aerodynamic assessments, offering a substantial leap towards integrating data-driven methods in automotive design. Together, DrivAerNet and RegDGCNN promise to accelerate the car design process and contribute to the development of more efficient vehicles. To lay the groundwork for future innovations in the field, the dataset and code used in our study are publicly accessible at https://github.com/Mohamedelrefaie/DrivAerNet

Clinical trials are crucial for drug development but are time consuming, expensive, and often burdensome on patients. More importantly, clinical trials face uncertain outcomes due to issues with efficacy, safety, or problems with patient recruitment. If we were better at predicting the results of clinical trials, we could avoid having to run trials that will inevitably fail more resources could be devoted to trials that are likely to succeed. In this paper, we propose Hierarchical INteraction Network (HINT) for more general, clinical trial outcome predictions for all diseases based on a comprehensive and diverse set of web data including molecule information of the drugs, target disease information, trial protocol and biomedical knowledge. HINT first encode these multi-modal data into latent embeddings, where an imputation module is designed to handle missing data. Next, these embeddings will be fed into the knowledge embedding module to generate knowledge embeddings that are pretrained using external knowledge on pharmaco-kinetic properties and trial risk from the web. Then the interaction graph module will connect all the embedding via domain knowledge to fully capture various trial components and their complex relations as well as their influences on trial outcomes. Finally, HINT learns a dynamic attentive graph neural network to predict trial outcome. Comprehensive experimental results show that HINT achieves strong predictive performance, obtaining 0.772, 0.607, 0.623, 0.703 on PR-AUC for Phase I, II, III, and indication outcome prediction, respectively. It also consistently outperforms the best baseline method by up to 12.4\% on PR-AUC.

Graph Neural Networks (GNNs) with equivariant properties have emerged as powerful tools for modeling complex dynamics of multi-object physical systems. However, their generalization ability is limited by the inadequate consideration of physical inductive biases: (1) Existing studies overlook the continuity of transitions among system states, opting to employ several discrete transformation layers to learn the direct mapping between two adjacent states; (2) Most models only account for first-order velocity information, despite the fact that many physical systems are governed by second-order motion laws. To incorporate these inductive biases, we propose the Second-order Equivariant Graph Neural Ordinary Differential Equation (SEGNO). Specifically, we show how the second-order continuity can be incorporated into GNNs while maintaining the equivariant property. Furthermore, we offer theoretical insights into SEGNO, highlighting that it can learn a unique trajectory between adjacent states, which is crucial for model generalization. Additionally, we prove that the discrepancy between this learned trajectory of SEGNO and the true trajectory is bounded. Extensive experiments on complex dynamical systems including molecular dynamics and motion capture demonstrate that our model yields a significant improvement over the state-of-the-art baselines.

Locating the source of an epidemic, or patient zero (P0), can provide critical insights into the infection's transmission course and allow efficient resource allocation. Existing methods use graph-theoretic centrality measures and expensive message-passing algorithms, requiring knowledge of the underlying dynamics and its parameters. In this paper, we revisit this problem using graph neural networks (GNNs) to learn P0. We establish a theoretical limit for the identification of P0 in a class of epidemic models. We evaluate our method against different epidemic models on both synthetic and a real-world contact network considering a disease with history and characteristics of COVID-19. % We observe that GNNs can identify P0 close to the theoretical bound on accuracy, without explicit input of dynamics or its parameters. In addition, GNN is over 100 times faster than classic methods for inference on arbitrary graph topologies. Our theoretical bound also shows that the epidemic is like a ticking clock, emphasizing the importance of early contact-tracing. We find a maximum time after which accurate recovery of the source becomes impossible, regardless of the algorithm used.

Recently, data-driven simulators based on graph neural networks have gained attention in modeling physical systems on unstructured meshes. However, they struggle with long-range dependencies in fluid flows, particularly in refined mesh regions. This challenge, known as the 'over-squashing' problem, hinders information propagation. While existing graph rewiring methods address this issue to some extent, they only consider graph topology, overlooking the underlying physical phenomena. We propose Physics-Informed Ollivier-Ricci Flow (PIORF), a novel rewiring method that combines physical correlations with graph topology. PIORF uses Ollivier-Ricci curvature (ORC) to identify bottleneck regions and connects these areas with nodes in high-velocity gradient nodes, enabling long-range interactions and mitigating over-squashing. Our approach is computationally efficient in rewiring edges and can scale to larger simulations. Experimental results on 3 fluid dynamics benchmark datasets show that PIORF consistently outperforms baseline models and existing rewiring methods, achieving up to 26.2 improvement.

We introduce a novel masked pre-training technique for graph neural networks (GNNs) applied to computational fluid dynamics (CFD) problems. By randomly masking up to 40\% of input mesh nodes during pre-training, we force the model to learn robust representations of complex fluid dynamics. We pair this masking strategy with an asymmetric encoder-decoder architecture and gated multi-layer perceptrons to further enhance performance. The proposed method achieves state-of-the-art results on seven CFD datasets, including a new challenging dataset of 3D intracranial aneurysm simulations with over 250,000 nodes per mesh. Moreover, it significantly improves model performance and training efficiency across such diverse range of fluid simulation tasks. We demonstrate improvements of up to 60\% in long-term prediction accuracy compared to previous best models, while maintaining similar computational costs. Notably, our approach enables effective pre-training on multiple datasets simultaneously, significantly reducing the time and data required to achieve high performance on new tasks. Through extensive ablation studies, we provide insights into the optimal masking ratio, architectural choices, and training strategies.

Feature-based image matching has extensive applications in computer vision. Keypoints detected in images can be naturally represented as graph structures, and Graph Neural Networks (GNNs) have been shown to outperform traditional deep learning techniques. Consequently, the paradigm of image matching via GNNs has gained significant prominence in recent academic research. In this paper, we first introduce an innovative adaptive graph construction method that utilizes a filtering mechanism based on distance and dynamic threshold similarity. This method dynamically adjusts the criteria for incorporating new vertices based on the characteristics of existing vertices, allowing for the construction of more precise and robust graph structures while avoiding redundancy. We further combine the vertex processing capabilities of GNNs with the global awareness capabilities of Transformers to enhance the model's representation of spatial and feature information within graph structures. This hybrid model provides a deeper understanding of the interrelationships between vertices and their contributions to the matching process. Additionally, we employ the Sinkhorn algorithm to iteratively solve for optimal matching results. Finally, we validate our system using extensive image datasets and conduct comprehensive comparative experiments. Experimental results demonstrate that our system achieves an average improvement of 3.8x-40.3x in overall matching performance. Additionally, the number of vertices and edges significantly impacts training efficiency and memory usage; therefore, we employ multi-GPU technology to accelerate the training process. Our code is available at https://github.com/songxf1024/GIMS.

We present a neural operator architecture to simulate Lagrangian dynamics, such as fluid flow, granular flows, and elastoplasticity. Traditional numerical methods, such as the finite element method (FEM), suffer from long run times and large memory consumption. On the other hand, approaches based on graph neural networks are faster but still suffer from long computation times on dense graphs, which are often required for high-fidelity simulations. Our model, GIOROM or Graph Interaction Operator for Reduced-Order Modeling, learns temporal dynamics within a reduced-order setting, capturing spatial features from a highly sparse graph representation of the input and generalizing to arbitrary spatial locations during inference. The model is geometry-aware and discretization-agnostic and can generalize to different initial conditions, velocities, and geometries after training. We show that point clouds of the order of 100,000 points can be inferred from sparse graphs with sim1000 points, with negligible change in computation time. We empirically evaluate our model on elastic solids, Newtonian fluids, Non-Newtonian fluids, Drucker-Prager granular flows, and von Mises elastoplasticity. On these benchmarks, our approach results in a 25times speedup compared to other neural network-based physics simulators while delivering high-fidelity predictions of complex physical systems and showing better performance on most benchmarks. The code and the demos are provided at https://github.com/HrishikeshVish/GIOROM.

We present an approach to modifying Transformer architectures by integrating graph-aware relational reasoning into the attention mechanism, merging concepts from graph neural networks and language modeling. Building on the inherent connection between attention and graph theory, we reformulate the Transformer's attention mechanism as a graph operation and propose Graph-Aware Isomorphic Attention. This method leverages advanced graph modeling strategies, including Graph Isomorphism Networks (GIN) and Principal Neighborhood Aggregation (PNA), to enrich the representation of relational structures. Our approach captures complex dependencies and generalizes across tasks, as evidenced by a reduced generalization gap and improved learning performance. Additionally, we expand the concept of graph-aware attention to introduce Sparse GIN-Attention, a fine-tuning approach that employs sparse GINs. By interpreting attention matrices as sparse adjacency graphs, this technique enhances the adaptability of pre-trained foundational models with minimal computational overhead, endowing them with graph-aware capabilities. Sparse GIN-Attention fine-tuning achieves improved training dynamics and better generalization compared to alternative methods like low-rank adaption (LoRA). We discuss latent graph-like structures within traditional attention mechanisms, offering a new lens through which Transformers can be understood. By evolving Transformers as hierarchical GIN models for relational reasoning. This perspective suggests profound implications for foundational model development, enabling the design of architectures that dynamically adapt to both local and global dependencies. Applications in bioinformatics, materials science, language modeling, and beyond could benefit from this synthesis of relational and sequential data modeling, setting the stage for interpretable and generalizable modeling strategies.

This work presents a graph neural network (GNN) framework for solving the maximum independent set (MIS) problem, inspired by dynamic programming (DP). Specifically, given a graph, we propose a DP-like recursive algorithm based on GNNs that firstly constructs two smaller sub-graphs, predicts the one with the larger MIS, and then uses it in the next recursive call. To train our algorithm, we require annotated comparisons of different graphs concerning their MIS size. Annotating the comparisons with the output of our algorithm leads to a self-training process that results in more accurate self-annotation of the comparisons and vice versa. We provide numerical evidence showing the superiority of our method vs prior methods in multiple synthetic and real-world datasets.

Most graph neural network models learn embeddings of nodes in static attributed graphs for predictive analysis. Recent attempts have been made to learn temporal proximity of the nodes. We find that real dynamic attributed graphs exhibit complex co-evolution of node attributes and graph structure. Learning node embeddings for forecasting change of node attributes and birth and death of links over time remains an open problem. In this work, we present a novel framework called CoEvoGNN for modeling dynamic attributed graph sequence. It preserves the impact of earlier graphs on the current graph by embedding generation through the sequence. It has a temporal self-attention mechanism to model long-range dependencies in the evolution. Moreover, CoEvoGNN optimizes model parameters jointly on two dynamic tasks, attribute inference and link prediction over time. So the model can capture the co-evolutionary patterns of attribute change and link formation. This framework can adapt to any graph neural algorithms so we implemented and investigated three methods based on it: CoEvoGCN, CoEvoGAT, and CoEvoSAGE. Experiments demonstrate the framework (and its methods) outperform strong baselines on predicting an entire unseen graph snapshot of personal attributes and interpersonal links in dynamic social graphs and financial graphs.

Logs play a crucial role in system monitoring and debugging by recording valuable system information, including events and states. Although various methods have been proposed to detect anomalies in log sequences, they often overlook the significance of considering relations among system components, such as services and users, which can be identified from log contents. Understanding these relations is vital for detecting anomalies and their underlying causes. To address this issue, we introduce GLAD, a Graph-based Log Anomaly Detection framework designed to detect relational anomalies in system logs. GLAD incorporates log semantics, relational patterns, and sequential patterns into a unified framework for anomaly detection. Specifically, GLAD first introduces a field extraction module that utilizes prompt-based few-shot learning to identify essential fields from log contents. Then GLAD constructs dynamic log graphs for sliding windows by interconnecting extracted fields and log events parsed from the log parser. These graphs represent events and fields as nodes and their relations as edges. Subsequently, GLAD utilizes a temporal-attentive graph edge anomaly detection model for identifying anomalous relations in these dynamic log graphs. This model employs a Graph Neural Network (GNN)-based encoder enhanced with transformers to capture content, structural and temporal features. We evaluate our proposed method on three datasets, and the results demonstrate the effectiveness of GLAD in detecting anomalies indicated by varying relational patterns.

We propose a method that leverages graph neural networks, multi-level message passing, and unsupervised training to enable real-time prediction of realistic clothing dynamics. Whereas existing methods based on linear blend skinning must be trained for specific garments, our method is agnostic to body shape and applies to tight-fitting garments as well as loose, free-flowing clothing. Our method furthermore handles changes in topology (e.g., garments with buttons or zippers) and material properties at inference time. As one key contribution, we propose a hierarchical message-passing scheme that efficiently propagates stiff stretching modes while preserving local detail. We empirically show that our method outperforms strong baselines quantitatively and that its results are perceived as more realistic than state-of-the-art methods.

Future link prediction is a fundamental challenge in various real-world dynamic systems. To address this, numerous temporal graph neural networks (temporal GNNs) and benchmark datasets have been developed. However, these datasets often feature excessive repeated edges and lack complex sequential dynamics, a key characteristic inherent in many real-world applications such as recommender systems and ``Who-To-Follow'' on social networks. This oversight has led existing methods to inadvertently downplay the importance of learning sequential dynamics, focusing primarily on predicting repeated edges. In this study, we demonstrate that existing methods, such as GraphMixer and DyGFormer, are inherently incapable of learning simple sequential dynamics, such as ``a user who has followed OpenAI and Anthropic is more likely to follow AI at Meta next.'' Motivated by this issue, we introduce the Temporal Graph Benchmark with Sequential Dynamics (TGB-Seq), a new benchmark carefully curated to minimize repeated edges, challenging models to learn sequential dynamics and generalize to unseen edges. TGB-Seq comprises large real-world datasets spanning diverse domains, including e-commerce interactions, movie ratings, business reviews, social networks, citation networks and web link networks. Benchmarking experiments reveal that current methods usually suffer significant performance degradation and incur substantial training costs on TGB-Seq, posing new challenges and opportunities for future research. TGB-Seq datasets, leaderboards, and example codes are available at https://tgb-seq.github.io/.

This paper presents a methodology to learn surrogate models of steady state fluid dynamics simulations on meshed domains, based on Implicit Neural Representations (INRs). The proposed models can be applied directly to unstructured domains for different flow conditions, handle non-parametric 3D geometric variations, and generalize to unseen shapes at test time. The coordinate-based formulation naturally leads to robustness with respect to discretization, allowing an excellent trade-off between computational cost (memory footprint and training time) and accuracy. The method is demonstrated on two industrially relevant applications: a RANS dataset of the two-dimensional compressible flow over a transonic airfoil and a dataset of the surface pressure distribution over 3D wings, including shape, inflow condition, and control surface deflection variations. On the considered test cases, our approach achieves a more than three times lower test error and significantly improves generalization error on unseen geometries compared to state-of-the-art Graph Neural Network architectures. Remarkably, the method can perform inference five order of magnitude faster than the high fidelity solver on the RANS transonic airfoil dataset. Code is available at https://gitlab.isae-supaero.fr/gi.catalani/aero-nepf

Recent advances in deep learning for physics have focused on discovering shared representations of target systems by incorporating physics priors or inductive biases into neural networks. While effective, these methods are limited to the system domain, where the type of system remains consistent and thus cannot ensure the adaptation to new, or unseen physical systems governed by different laws. For instance, a neural network trained on a mass-spring system cannot guarantee accurate predictions for the behavior of a two-body system or any other system with different physical laws. In this work, we take a significant leap forward by targeting cross domain generalization within the field of Hamiltonian dynamics. We model our system with a graph neural network and employ a meta learning algorithm to enable the model to gain experience over a distribution of tasks and make it adapt to new physics. Our approach aims to learn a unified Hamiltonian representation that is generalizable across multiple system domains, thereby overcoming the limitations of system-specific models. Our results demonstrate that the meta-trained model not only adapts effectively to new systems but also captures a generalized Hamiltonian representation that is consistent across different physical domains. Overall, through the use of meta learning, we offer a framework that achieves cross domain generalization, providing a step towards a unified model for understanding a wide array of dynamical systems via deep learning.

Recent studies in using deep reinforcement learning (DRL) to solve Job-shop scheduling problems (JSSP) focus on construction heuristics. However, their performance is still far from optimality, mainly because the underlying graph representation scheme is unsuitable for modelling partial solutions at each construction step. This paper proposes a novel DRL-guided improvement heuristic for solving JSSP, where graph representation is employed to encode complete solutions. We design a Graph Neural-Network-based representation scheme, consisting of two modules to effectively capture the information of dynamic topology and different types of nodes in graphs encountered during the improvement process. To speed up solution evaluation during improvement, we present a novel message-passing mechanism that can evaluate multiple solutions simultaneously. We prove that the computational complexity of our method scales linearly with problem size. Experiments on classic benchmarks show that the improvement policy learned by our method outperforms state-of-the-art DRL-based methods by a large margin.

Dialogue response generation has made significant progress, but most research has focused on dyadic dialogue. In contrast, multi-party dialogues involve more participants, each potentially discussing different topics, making the task more complex. Current methods often rely on graph neural networks to model dialogue context, which helps capture the structural dynamics of multi-party conversations. However, these methods are heavily dependent on intricate graph structures and dataset annotations, and they often overlook the distinct speaking styles of participants. To address these challenges, we propose CMR, a Contrastive learning-based Multi-party dialogue Response generation model. CMR uses self-supervised contrastive learning to better distinguish "who says what." Additionally, by comparing speakers within the same conversation, the model captures differences in speaking styles and thematic transitions. To the best of our knowledge, this is the first approach to apply contrastive learning in multi-party dialogue generation. Experimental results show that CMR significantly outperforms state-of-the-art models in multi-party dialogue response tasks.

Inverse design refers to the problem of optimizing the input of an objective function in order to enact a target outcome. For many real-world engineering problems, the objective function takes the form of a simulator that predicts how the system state will evolve over time, and the design challenge is to optimize the initial conditions that lead to a target outcome. Recent developments in learned simulation have shown that graph neural networks (GNNs) can be used for accurate, efficient, differentiable estimation of simulator dynamics, and support high-quality design optimization with gradient- or sampling-based optimization procedures. However, optimizing designs from scratch requires many expensive model queries, and these procedures exhibit basic failures on either non-convex or high-dimensional problems.In this work, we show how denoising diffusion models (DDMs) can be used to solve inverse design problems efficiently and propose a particle sampling algorithm for further improving their efficiency. We perform experiments on a number of fluid dynamics design challenges, and find that our approach substantially reduces the number of calls to the simulator compared to standard techniques.

Alzheimer's Disease (AD) is marked by significant inter-individual variability in its progression, complicating accurate prognosis and personalized care planning. This heterogeneity underscores the critical need for predictive models capable of forecasting patient-specific disease trajectories. Artificial Intelligence (AI) offers powerful tools to address this challenge by analyzing complex, multi-modal, and longitudinal patient data. This paper provides a comprehensive survey of AI methodologies applied to personalized AD progression prediction. We review key approaches including state-space models for capturing temporal dynamics, deep learning techniques like Recurrent Neural Networks for sequence modeling, Graph Neural Networks (GNNs) for leveraging network structures, and the emerging concept of AI-driven digital twins for individualized simulation. Recognizing that data limitations often impede progress, we examine common challenges such as high dimensionality, missing data, and dataset imbalance. We further discuss AI-driven mitigation strategies, with a specific focus on synthetic data generation using Variational Autoencoders (VAEs) and Generative Adversarial Networks (GANs) to augment and balance datasets. The survey synthesizes the strengths and limitations of current approaches, emphasizing the trend towards multimodal integration and the persistent need for model interpretability and generalizability. Finally, we identify critical open challenges, including robust external validation, clinical integration, and ethical considerations, and outline promising future research directions such as hybrid models, causal inference, and federated learning. This review aims to consolidate current knowledge and guide future efforts in developing clinically relevant AI tools for personalized AD prognostication.

Organized crime inflicts human suffering on a genocidal scale: the Mexican drug cartels have murdered 150,000 people since 2006, upwards of 700,000 people per year are "exported" in a human trafficking industry enslaving an estimated 40 million people. These nefarious industries rely on sophisticated money laundering schemes to operate. Despite tremendous resources dedicated to anti-money laundering (AML) only a tiny fraction of illicit activity is prevented. The research community can help. In this brief paper, we map the structural and behavioral dynamics driving the technical challenge. We review AML methods, current and emergent. We provide a first look at scalable graph convolutional neural networks for forensic analysis of financial data, which is massive, dense, and dynamic. We report preliminary experimental results using a large synthetic graph (1M nodes, 9M edges) generated by a data simulator we created called AMLSim. We consider opportunities for high performance efficiency, in terms of computation and memory, and we share results from a simple graph compression experiment. Our results support our working hypothesis that graph deep learning for AML bears great promise in the fight against criminal financial activity.

In this paper, we present a new MTL framework that searches for structures optimized for multiple tasks with diverse graph topologies and shares features among tasks. We design a restricted DAG-based central network with read-in/read-out layers to build topologically diverse task-adaptive structures while limiting search space and time. We search for a single optimized network that serves as multiple task adaptive sub-networks using our three-stage training process. To make the network compact and discretized, we propose a flow-based reduction algorithm and a squeeze loss used in the training process. We evaluate our optimized network on various public MTL datasets and show ours achieves state-of-the-art performance. An extensive ablation study experimentally validates the effectiveness of the sub-module and schemes in our framework.

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 model's 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.

The advent of single-cell technology has significantly improved our understanding of cellular states and subpopulations in various tissues under normal and diseased conditions by employing data-driven approaches such as clustering and trajectory inference. However, these methods consider cells as independent data points of population distributions. With spatial transcriptomics, we can represent cellular organization, along with dynamic cell-cell interactions that lead to changes in cell state. Still, key computational advances are necessary to enable the data-driven learning of such complex interactive cellular dynamics. While agent-based modeling (ABM) provides a powerful framework, traditional approaches rely on handcrafted rules derived from domain knowledge rather than data-driven approaches. To address this, we introduce Spatio Temporal Agent-Based Graph Evolution Dynamics(STAGED) integrating ABM with deep learning to model intercellular communication, and its effect on the intracellular gene regulatory network. Using graph ODE networks (GDEs) with shared weights per cell type, our approach represents genes as vertices and interactions as directed edges, dynamically learning their strengths through a designed attention mechanism. Trained to match continuous trajectories of simulated as well as inferred trajectories from spatial transcriptomics data, the model captures both intercellular and intracellular interactions, enabling a more adaptive and accurate representation of cellular dynamics.

Tactile feedback is critical for understanding the dynamics of both rigid and deformable objects in many manipulation tasks, such as non-prehensile manipulation and dense packing. We introduce an approach that combines visual and tactile sensing for robotic manipulation by learning a neural, tactile-informed dynamics model. Our proposed framework, RoboPack, employs a recurrent graph neural network to estimate object states, including particles and object-level latent physics information, from historical visuo-tactile observations and to perform future state predictions. Our tactile-informed dynamics model, learned from real-world data, can solve downstream robotics tasks with model-predictive control. We demonstrate our approach on a real robot equipped with a compliant Soft-Bubble tactile sensor on non-prehensile manipulation and dense packing tasks, where the robot must infer the physics properties of objects from direct and indirect interactions. Trained on only an average of 30 minutes of real-world interaction data per task, our model can perform online adaptation and make touch-informed predictions. Through extensive evaluations in both long-horizon dynamics prediction and real-world manipulation, our method demonstrates superior effectiveness compared to previous learning-based and physics-based simulation systems.

Recently, many mesh-based graph neural network (GNN) models have been proposed for modeling complex high-dimensional physical systems. Remarkable achievements have been made in significantly reducing the solving time compared to traditional numerical solvers. These methods are typically designed to i) reduce the computational cost in solving physical dynamics and/or ii) propose techniques to enhance the solution accuracy in fluid and rigid body dynamics. However, it remains under-explored whether they are effective in addressing the challenges of flexible body dynamics, where instantaneous collisions occur within a very short timeframe. In this paper, we present Hierarchical Contact Mesh Transformer (HCMT), which uses hierarchical mesh structures and can learn long-range dependencies (occurred by collisions) among spatially distant positions of a body -- two close positions in a higher-level mesh correspond to two distant positions in a lower-level mesh. HCMT enables long-range interactions, and the hierarchical mesh structure quickly propagates collision effects to faraway positions. To this end, it consists of a contact mesh Transformer and a hierarchical mesh Transformer (CMT and HMT, respectively). Lastly, we propose a flexible body dynamics dataset, consisting of trajectories that reflect experimental settings frequently used in the display industry for product designs. We also compare the performance of several baselines using well-known benchmark datasets. Our results show that HCMT provides significant performance improvements over existing methods. Our code is available at https://github.com/yuyudeep/hcmt.

We introduce PICA, a novel representation for high-fidelity animatable clothed human avatars with physics-accurate dynamics, even for loose clothing. Previous neural rendering-based representations of animatable clothed humans typically employ a single model to represent both the clothing and the underlying body. While efficient, these approaches often fail to accurately represent complex garment dynamics, leading to incorrect deformations and noticeable rendering artifacts, especially for sliding or loose garments. Furthermore, previous works represent garment dynamics as pose-dependent deformations and facilitate novel pose animations in a data-driven manner. This often results in outcomes that do not faithfully represent the mechanics of motion and are prone to generating artifacts in out-of-distribution poses. To address these issues, we adopt two individual 3D Gaussian Splatting (3DGS) models with different deformation characteristics, modeling the human body and clothing separately. This distinction allows for better handling of their respective motion characteristics. With this representation, we integrate a graph neural network (GNN)-based clothed body physics simulation module to ensure an accurate representation of clothing dynamics. Our method, through its carefully designed features, achieves high-fidelity rendering of clothed human bodies in complex and novel driving poses, significantly outperforming previous methods under the same settings.

Modeling stochastic dynamics from discrete observations is a key interdisciplinary challenge. Existing methods often fail to estimate the continuous evolution of probability densities from trajectories or face the curse of dimensionality. To address these limitations, we presents a novel paradigm: modeling dynamics directly in the weight space of a neural network by projecting the evolving probability distribution. We first theoretically establish the connection between dynamic optimal transport in measure space and an equivalent energy functional in weight space. Subsequently, we design WeightFlow, which constructs the neural network weights into a graph and learns its evolution via a graph controlled differential equation. Experiments on interdisciplinary datasets demonstrate that WeightFlow improves performance by an average of 43.02\% over state-of-the-art methods, providing an effective and scalable solution for modeling high-dimensional stochastic dynamics.