Particle track reconstruction is an important problem in high-energy physics (HEP), necessary to study properties of subatomic particles. Traditional track reconstruction algorithms scale poorly with the number of particles within the accelerator. The Exa.TrkX project, to alleviate this computational burden, introduces a pipeline that reduces particle track reconstruction to edge classification on a graph, and uses graph neural networks (GNNs) to produce particle tracks. However, this GNN-based approach is memory-prohibitive and skips graphs that would exceed GPU memory. We introduce improvements to the Exa.TrkX pipeline to train on samples of input particle graphs, and show that these improvements generalize to higher precision and recall. In addition, we adapt performance optimizations, introduced for GNN training, to fit our augmented Exa.TrkX pipeline. These optimizations provide a $2\times$ speedup over our baseline implementation in PyTorch Geometric.
Graph neural networks (GNNs) have proven to be an effective tool for enhancing the performance of recommender systems. However, these systems often suffer from popularity bias, leading to an unfair advantage for frequently interacted items, while overlooking high-quality but less popular items. In this paper, we propose a GNN-based recommendation model that disentangles popularity and quality to address this issue. Our approach introduces an edge classification technique to differentiate between popularity bias and genuine quality disparities among items. Furthermore, it uses cost-sensitive learning to adjust the misclassification penalties, ensuring that underrepresented yet relevant items are not unfairly disregarded. Experimental results demonstrate improvements in fairness metrics by approximately 2-74%, while maintaining competitive accuracy, with only minor variations compared to state-of-the-art methods.
Dynamic Text-Attributed Graphs (DyTAGs) have numerous real-world applications, e.g. social, collaboration, citation, communication, and review networks. In these networks, nodes and edges often contain text descriptions, and the graph structure can evolve over time. Future link prediction, edge classification, relation generation, and other downstream tasks on DyTAGs require powerful representations that encode structural, temporal, and textual information. Although graph neural networks (GNNs) excel at handling structured data, encoding temporal information within dynamic graphs remains a significant challenge. In this work, we propose LLM-driven Knowledge Distillation for Dynamic Text Attributed Graph (LKD4DyTAG) with temporal encoding to address these challenges. We use a simple, yet effective approach to encode temporal information in edges so that graph convolution can simultaneously capture both temporal and structural information in the hidden representations. To leverage LLM's text processing capabilities for learning richer representations on DyTAGs, we distill knowledge from LLM-driven edge representations (based on a neighborhood's text attributes) into saptio-temporal representations using a lightweight GNN model that encodes temporal and structural information. The objective of knowledge distillation enables the GNN to learn representations that more effectively encode the available structural, temporal, and textual information in DyTAG. We conducted extensive experimentation on six real-world DyTAG datasets to verify the effectiveness of our approach LKD4DyTAG for future link prediction and edge classification task. The results show that our approach significantly improves the performance of downstream tasks compared to the baseline models.
In this paper, we present a novel approach to Handwritten Mathematical Expression Recognition (HMER) by leveraging graph-based modeling techniques. We introduce an End-to-end model with an Edge-weighted Graph Attention Mechanism (EGAT), designed to perform simultaneous node and edge classification. This model effectively integrates node and edge features, facilitating the prediction of symbol classes and their relationships within mathematical expressions. Additionally, we propose a stroke-level Graph Modeling method for both local (LGM) and global (GGM) information, which applies an end-to-end model to Online HMER tasks, transforming the recognition problem into node and edge classification tasks in graph structure. By capturing both local and global graph features, our method ensures comprehensive understanding of the expression structure. Through the combination of these components, our system demonstrates superior performance in symbol detection, relation classification, and expression-level recognition.
Understanding the relationships between geometric structures and semantic concepts is crucial for building accurate models of complex environments. In indoors, certain spatial constraints, such as the relative positioning of planes, remain consistent despite variations in layout. This paper explores how these invariant relationships can be captured in a graph SLAM framework by representing high-level concepts like rooms and walls, linking them to geometric elements like planes through an optimizable factor graph. Several efforts have tackled this issue with add-hoc solutions for each concept generation and with manually-defined factors. This paper proposes a novel method for metric-semantic factor graph generation which includes defining a semantic scene graph, integrating geometric information, and learning the interconnecting factors, all based on Graph Neural Networks (GNNs). An edge classification network (G-GNN) sorts the edges between planes into same room, same wall or none types. The resulting relations are clustered, generating a room or wall for each cluster. A second family of networks (F-GNN) infers the geometrical origin of the new nodes. The definition of the factors employs the same F-GNN used for the metric attribute of the generated nodes. Furthermore, share the new factor graph with the S-Graphs+ algorithm, extending its graph expressiveness and scene representation with the ultimate goal of improving the SLAM performance. The complexity of the environments is increased to N-plane rooms by training the networks on L-shaped rooms. The framework is evaluated in synthetic and simulated scenarios as no real datasets of the required complex layouts are available.
In the last years, many neural network-based approaches have been proposed to tackle combinatorial optimization problems such as routing problems. Many of these approaches are based on graph neural networks (GNNs) or related transformers, operating on the Euclidean coordinates representing the routing problems. However, GNNs are inherently not well suited to operate on dense graphs, such as in routing problems. Furthermore, models operating on Euclidean coordinates cannot be applied to non-Euclidean versions of routing problems that are often found in real-world settings. To overcome these limitations, we propose a novel GNN-related edge-based neural model called Graph Edge Attention Network (GREAT). We evaluate the performance of GREAT in the edge-classification task to predict optimal edges in the Traveling Salesman Problem (TSP). We can use such a trained GREAT model to produce sparse TSP graph instances, keeping only the edges GREAT finds promising. Compared to other, non-learning-based methods to sparsify TSP graphs, GREAT can produce very sparse graphs while keeping most of the optimal edges. Furthermore, we build a reinforcement learning-based GREAT framework which we apply to Euclidean and non-Euclidean asymmetric TSP. This framework achieves state-of-the-art results.
Data association is an essential part in the tracking-by-detection based Multi-Object Tracking (MOT). Most trackers focus on how to design a better data association strategy to improve the tracking performance. The rule-based handcrafted association methods are simple and highly efficient but lack generalization capability to deal with complex scenes. While the learnt association methods can learn high-order contextual information to deal with various complex scenes, but they have the limitations of higher complexity and cost. To address these limitations, we propose a Robust Two-stage Association Tracker, named RTAT. The first-stage association is performed between tracklets and detections to generate tracklets with high purity, and the second-stage association is performed between tracklets to form complete trajectories. For the first-stage association, we use a simple data association strategy to generate tracklets with high purity by setting a low threshold for the matching cost in the assignment process. We conduct the tracklet association in the second-stage based on the framework of message-passing GNN. Our method models the tracklet association as a series of edge classification problem in hierarchical graphs, which can recursively merge short tracklets into longer ones. Our tracker RTAT ranks first on the test set of MOT17 and MOT20 benchmarks in most of the main MOT metrics: HOTA, IDF1, and AssA. We achieve 67.2 HOTA, 84.7 IDF1, and 69.7 AssA on MOT17, and 66.2 HOTA, 82.5 IDF1, and 68.1 AssA on MOT20.
Track reconstruction is a crucial task in particle experiments and is traditionally very computationally expensive due to its combinatorial nature. Recently, graph neural networks (GNNs) have emerged as a promising approach that can improve scalability. Most of these GNN-based methods, including the edge classification (EC) and the object condensation (OC) approach, require an input graph that needs to be constructed beforehand. In this work, we consider a one-shot OC approach that reconstructs particle tracks directly from a set of hits (point cloud) by recursively applying graph attention networks with an evolving graph structure. This approach iteratively updates the graphs and can better facilitate the message passing across each graph. Preliminary studies on the TrackML dataset show better track performance compared to the methods that require a fixed input graph.
Graph representation learning (GRL) is to encode graph elements into informative vector representations, which can be used in downstream tasks for analyzing graph-structured data and has seen extensive applications in various domains. However, the majority of extant studies on GRL are geared towards generating node representations, which cannot be readily employed to perform edge-based analytics tasks in edge-attributed bipartite graphs (EABGs) that pervade the real world, e.g., spam review detection in customer-product reviews and identifying fraudulent transactions in user-merchant networks. Compared to node-wise GRL, learning edge representations (ERL) on such graphs is challenging due to the need to incorporate the structure and attribute semantics from the perspective of edges while considering the separate influence of two heterogeneous node sets U and V in bipartite graphs. To our knowledge, despite its importance, limited research has been devoted to this frontier, and existing workarounds all suffer from sub-par results. Motivated by this, this paper designs EAGLE, an effective ERL method for EABGs. Building on an in-depth and rigorous theoretical analysis, we propose the factorized feature propagation (FFP) scheme for edge representations with adequate incorporation of long-range dependencies of edges/features without incurring tremendous computation overheads. We further ameliorate FFP as a dual-view FFP by taking into account the influences from nodes in U and V severally in ERL. Extensive experiments on 5 real datasets showcase the effectiveness of the proposed EAGLE models in semi-supervised edge classification tasks. In particular, EAGLE can attain a considerable gain of at most 38.11% in AP and 1.86% in AUC when compared to the best baselines.
Dynamic text-attributed graphs (DyTAGs) are prevalent in various real-world scenarios, where each node and edge are associated with text descriptions, and both the graph structure and text descriptions evolve over time. Despite their broad applicability, there is a notable scarcity of benchmark datasets tailored to DyTAGs, which hinders the potential advancement in many research fields. To address this gap, we introduce Dynamic Text-attributed Graph Benchmark (DTGB), a collection of large-scale, time-evolving graphs from diverse domains, with nodes and edges enriched by dynamically changing text attributes and categories. To facilitate the use of DTGB, we design standardized evaluation procedures based on four real-world use cases: future link prediction, destination node retrieval, edge classification, and textual relation generation. These tasks require models to understand both dynamic graph structures and natural language, highlighting the unique challenges posed by DyTAGs. Moreover, we conduct extensive benchmark experiments on DTGB, evaluating 7 popular dynamic graph learning algorithms and their variants of adapting to text attributes with LLM embeddings, along with 6 powerful large language models (LLMs). Our results show the limitations of existing models in handling DyTAGs. Our analysis also demonstrates the utility of DTGB in investigating the incorporation of structural and textual dynamics. The proposed DTGB fosters research on DyTAGs and their broad applications. It offers a comprehensive benchmark for evaluating and advancing models to handle the interplay between dynamic graph structures and natural language. The dataset and source code are available at https://github.com/zjs123/DTGB.
We introduce a new framework for molecular graph generation with 3D molecular generative models. Our Synthetic Coordinate Embedding (SyCo) framework maps molecular graphs to Euclidean point clouds via synthetic conformer coordinates and learns the inverse map using an E(n)-Equivariant Graph Neural Network (EGNN). The induced point cloud-structured latent space is well-suited to apply existing 3D molecular generative models. This approach simplifies the graph generation problem - without relying on molecular fragments nor autoregressive decoding - into a point cloud generation problem followed by node and edge classification tasks. Further, we propose a novel similarity-constrained optimization scheme for 3D diffusion models based on inpainting and guidance. As a concrete implementation of our framework, we develop EDM-SyCo based on the E(3) Equivariant Diffusion Model (EDM). EDM-SyCo achieves state-of-the-art performance in distribution learning of molecular graphs, outperforming the best non-autoregressive methods by more than 30% on ZINC250K and 16% on the large-scale GuacaMol dataset while improving conditional generation by up to 3.9 times.
Recent years have witnessed the remarkable success of applying Graph machine learning (GML) to node/graph classification and link prediction. However, edge classification task that enjoys numerous real-world applications such as social network analysis and cybersecurity, has not seen significant advancement. To address this gap, our study pioneers a comprehensive approach to edge classification. We identify a novel `Topological Imbalance Issue', which arises from the skewed distribution of edges across different classes, affecting the local subgraph of each edge and harming the performance of edge classifications. Inspired by the recent studies in node classification that the performance discrepancy exists with varying local structural patterns, we aim to investigate if the performance discrepancy in topological imbalanced edge classification can also be mitigated by characterizing the local class distribution variance. To overcome this challenge, we introduce Topological Entropy (TE), a novel topological-based metric that measures the topological imbalance for each edge. Our empirical studies confirm that TE effectively measures local class distribution variance, and indicate that prioritizing edges with high TE values can help address the issue of topological imbalance. Based on this, we develop two strategies - Topological Reweighting and TE Wedge-based Mixup - to focus training on (synthetic) edges based on their TEs. While topological reweighting directly manipulates training edge weights according to TE, our wedge-based mixup interpolates synthetic edges between high TE wedges. Ultimately, we integrate these strategies into a novel topological imbalance strategy for edge classification: TopoEdge. Through extensive experiments, we demonstrate the efficacy of our proposed strategies on newly curated datasets and thus establish a new benchmark for (imbalanced) edge classification.
Classifying 3D MRI images for early detection of Alzheimer's disease is a critical task in medical imaging. Traditional approaches using Convolutional Neural Networks (CNNs) and Transformers face significant challenges in this domain. CNNs, while effective in capturing local spatial features, struggle with long-range dependencies and often require extensive computational resources for high-resolution 3D data. Transformers, on the other hand, excel in capturing global context but suffer from quadratic complexity in inference time and require substantial memory, making them less efficient for large-scale 3D MRI data. To address these limitations, we propose the use of Vision Mamba, an advanced model based on State Space Models (SSMs), for the classification of 3D MRI images to detect Alzheimer's disease. Vision Mamba leverages dynamic state representations and the selective scan algorithm, allowing it to efficiently capture and retain important spatial information across 3D volumes. By dynamically adjusting state transitions based on input features, Vision Mamba can selectively retain relevant information, leading to more accurate and computationally efficient processing of 3D MRI data. Our approach combines the parallelizable nature of convolutional operations during training with the efficient, recurrent processing of states during inference. This architecture not only improves computational efficiency but also enhances the model's ability to handle long-range dependencies within 3D medical images. Experimental results demonstrate that Vision Mamba outperforms traditional CNN and Transformer models accuracy, making it a promising tool for the early detection of Alzheimer's disease using 3D MRI data.
This technical report presents the 1st winning model for UG2+, a task in CVPR 2024 UAV Tracking and Pose-Estimation Challenge. This challenge faces difficulties in drone detection, UAV-type classification and 2D/3D trajectory estimation in extreme weather conditions with multi-modal sensor information, including stereo vision, various Lidars, Radars, and audio arrays. Leveraging this information, we propose a multi-modal UAV detection, classification, and 3D tracking method for accurate UAV classification and tracking. A novel classification pipeline which incorporates sequence fusion, region of interest (ROI) cropping, and keyframe selection is proposed. Our system integrates cutting-edge classification techniques and sophisticated post-processing steps to boost accuracy and robustness. The designed pose estimation pipeline incorporates three modules: dynamic points analysis, a multi-object tracker, and trajectory completion techniques. Extensive experiments have validated the effectiveness and precision of our approach. In addition, we also propose a novel dataset pre-processing method and conduct a comprehensive ablation study for our design. We finally achieved the best performance in the classification and tracking of the MMUAD dataset. The code and configuration of our method are available at https://github.com/dtc111111/Multi-Modal-UAV.
The development of artificial intelligence systems with advanced reasoning capabilities represents a persistent and long-standing research question. Traditionally, the primary strategy to address this challenge involved the adoption of symbolic approaches, where knowledge was explicitly represented by means of symbols and explicitly programmed rules. However, with the advent of machine learning, there has been a paradigm shift towards systems that can autonomously learn from data, requiring minimal human guidance. In light of this shift, in latest years, there has been increasing interest and efforts at endowing neural networks with the ability to reason, bridging the gap between data-driven learning and logical reasoning. Within this context, Neural Algorithmic Reasoning (NAR) stands out as a promising research field, aiming to integrate the structured and rule-based reasoning of algorithms with the adaptive learning capabilities of neural networks, typically by tasking neural models to mimic classical algorithms. In this dissertation, we provide theoretical and practical contributions to this area of research. We explore the connections between neural networks and tropical algebra, deriving powerful architectures that are aligned with algorithm execution. Furthermore, we discuss and show the ability of such neural reasoners to learn and manipulate complex algorithmic and combinatorial optimization concepts, such as the principle of strong duality. Finally, in our empirical efforts, we validate the real-world utility of NAR networks across different practical scenarios. This includes tasks as diverse as planning problems, large-scale edge classification tasks and the learning of polynomial-time approximate algorithms for NP-hard combinatorial problems. Through this exploration, we aim to showcase the potential integrating algorithmic reasoning in machine learning models.
Recent work has demonstrated that graph neural networks (GNNs) can match the performance of traditional algorithms for charged particle tracking while improving scalability to meet the computing challenges posed by the HL-LHC. Most GNN tracking algorithms are based on edge classification and identify tracks as connected components from an initial graph containing spurious connections. In this talk, we consider an alternative based on object condensation (OC), a multi-objective learning framework designed to cluster points (hits) belonging to an arbitrary number of objects (tracks) and regress the properties of each object. Building on our previous results, we present a streamlined model and show progress toward a one-shot OC tracking algorithm in a high-pileup environment.
Synthetic lethality (SL) prediction is used to identify if the co-mutation of two genes results in cell death. The prevalent strategy is to abstract SL prediction as an edge classification task on gene nodes within SL data and achieve it through graph neural networks (GNNs). However, GNNs suffer from limitations in their message passing mechanisms, including over-smoothing and over-squashing issues. Moreover, harnessing the information of non-SL gene relationships within large-scale multi-omics data to facilitate SL prediction poses a non-trivial challenge. To tackle these issues, we propose a new multi-omics sampling-based graph transformer for SL prediction (MSGT-SL). Concretely, we introduce a shallow multi-view GNN to acquire local structural patterns from both SL and multi-omics data. Further, we input gene features that encode multi-view information into the standard self-attention to capture long-range dependencies. Notably, starting with batch genes from SL data, we adopt parallel random walk sampling across multiple omics gene graphs encompassing them. Such sampling effectively and modestly incorporates genes from omics in a structure-aware manner before using self-attention. We showcase the effectiveness of MSGT-SL on real-world SL tasks, demonstrating the empirical benefits gained from the graph transformer and multi-omics data.
Tracking 3D objects accurately and consistently is crucial for autonomous vehicles, enabling more reliable downstream tasks such as trajectory prediction and motion planning. Based on the substantial progress in object detection in recent years, the tracking-by-detection paradigm has become a popular choice due to its simplicity and efficiency. State-of-the-art 3D multi-object tracking (MOT) approaches typically rely on non-learned model-based algorithms such as Kalman Filter but require many manually tuned parameters. On the other hand, learning-based approaches face the problem of adapting the training to the online setting, leading to inevitable distribution mismatch between training and inference as well as suboptimal performance. In this work, we propose 3DMOTFormer, a learned geometry-based 3D MOT framework building upon the transformer architecture. We use an Edge-Augmented Graph Transformer to reason on the track-detection bipartite graph frame-by-frame and conduct data association via edge classification. To reduce the distribution mismatch between training and inference, we propose a novel online training strategy with an autoregressive and recurrent forward pass as well as sequential batch optimization. Using CenterPoint detections, our approach achieves 71.2% and 68.2% AMOTA on the nuScenes validation and test split, respectively. In addition, a trained 3DMOTFormer model generalizes well across different object detectors. Code is available at: https://github.com/dsx0511/3DMOTFormer.
Aiming to support Retrieval Augmented Generation (RAG) in the design process, we present a method to identify explicit, engineering design facts - {head entity :: relationship :: tail entity} from patented artefact descriptions. Given a sentence with a pair of entities (based on noun phrases) marked in a unique manner, our method extracts the relationship that is explicitly communicated in the sentence. For this task, we create a dataset of 375,084 examples and fine-tune language models for relation identification (token classification) and elicitation (sequence-to-sequence). The token classification approach achieves up to 99.7% accuracy. Upon applying the method to a domain of 4,870 fan system patents, we populate a knowledge base of over 2.93 million facts. Using this knowledge base, we demonstrate how Large Language Models (LLMs) are guided by explicit facts to synthesise knowledge and generate technical and cohesive responses when sought out for knowledge retrieval tasks in the design process.
In-time particle trajectory reconstruction in the Large Hadron Collider is challenging due to the high collision rate and numerous particle hits. Using GNN (Graph Neural Network) on FPGA has enabled superior accuracy with flexible trajectory classification. However, existing GNN architectures have inefficient resource usage and insufficient parallelism for edge classification. This paper introduces a resource-efficient GNN architecture on FPGAs for low latency particle tracking. The modular architecture facilitates design scalability to support large graphs. Leveraging the geometric properties of hit detectors further reduces graph complexity and resource usage. Our results on Xilinx UltraScale+ VU9P demonstrate 1625x and 1574x performance improvement over CPU and GPU respectively.