Daily Papers

This paper addresses the challenge of localization of anatomical landmarks in knee X-ray images at different stages of osteoarthritis (OA). Landmark localization can be viewed as regression problem, where the landmark position is directly predicted by using the region of interest or even full-size images leading to large memory footprint, especially in case of high resolution medical images. In this work, we propose an efficient deep neural networks framework with an hourglass architecture utilizing a soft-argmax layer to directly predict normalized coordinates of the landmark points. We provide an extensive evaluation of different regularization techniques and various loss functions to understand their influence on the localization performance. Furthermore, we introduce the concept of transfer learning from low-budget annotations, and experimentally demonstrate that such approach is improving the accuracy of landmark localization. Compared to the prior methods, we validate our model on two datasets that are independent from the train data and assess the performance of the method for different stages of OA severity. The proposed approach demonstrates better generalization performance compared to the current state-of-the-art.

Recent work has shown that depth estimation from a stereo pair of images can be formulated as a supervised learning task to be resolved with convolutional neural networks (CNNs). However, current architectures rely on patch-based Siamese networks, lacking the means to exploit context information for finding correspondence in illposed regions. To tackle this problem, we propose PSMNet, a pyramid stereo matching network consisting of two main modules: spatial pyramid pooling and 3D CNN. The spatial pyramid pooling module takes advantage of the capacity of global context information by aggregating context in different scales and locations to form a cost volume. The 3D CNN learns to regularize cost volume using stacked multiple hourglass networks in conjunction with intermediate supervision. The proposed approach was evaluated on several benchmark datasets. Our method ranked first in the KITTI 2012 and 2015 leaderboards before March 18, 2018. The codes of PSMNet are available at: https://github.com/JiaRenChang/PSMNet.

The task of reconstructing detailed 3D human body models from images is interesting but challenging in computer vision due to the high freedom of human bodies. In order to tackle the problem, we propose a coarse-to-fine method to reconstruct a detailed 3D human body from multi-view images combining voxel super-resolution based on learning the implicit representation. Firstly, the coarse 3D models are estimated by learning an implicit representation based on multi-scale features which are extracted by multi-stage hourglass networks from the multi-view images. Then, taking the low resolution voxel grids which are generated by the coarse 3D models as input, the voxel super-resolution based on an implicit representation is learned through a multi-stage 3D convolutional neural network. Finally, the refined detailed 3D human body models can be produced by the voxel super-resolution which can preserve the details and reduce the false reconstruction of the coarse 3D models. Benefiting from the implicit representation, the training process in our method is memory efficient and the detailed 3D human body produced by our method from multi-view images is the continuous decision boundary with high-resolution geometry. In addition, the coarse-to-fine method based on voxel super-resolution can remove false reconstructions and preserve the appearance details in the final reconstruction, simultaneously. In the experiments, our method quantitatively and qualitatively achieves the competitive 3D human body reconstructions from images with various poses and shapes on both the real and synthetic datasets.

Dense Transformer language models have largely adhered to one consistent architectural shape: each layer consists of an attention module followed by a feed-forward network (FFN) with a narrow-wide-narrow MLP, allocating most parameters to the MLP at expansion ratios between 2 and 4. Motivated by recent results that residual wide-narrow-wide (hourglass) MLPs offer superior function approximation capabilities, we revisit the long-standing MLP shape convention in Transformer, challenging the necessity of the narrow-wide-narrow design. To study this, we develop a Transformer variant that replaces the conventional FFN with a deeper hourglass-shaped FFN, comprising a stack of hourglass sub-MLPs connected by residual pathways. We posit that a deeper but lighter hourglass FFN can serve as a competitive alternative to the conventional FFN, and that parameters saved by using a lighter hourglass FFN can be more effectively utilized, such as by enlarging model hidden dimensions under fixed budgets. We confirm these through empirical validations across model scales: hourglass FFNs outperform conventional FFNs up to 400M and achieve comparable performance at larger scales to 1B parameters; hourglass FFN variants with reduced FFN and increased attention parameters show consistent improvements over conventional configurations at matched budgets. Together, these findings shed new light on recent work and prompt a rethinking of the narrow-wide-narrow MLP convention and the balance between attention and FFN towards efficient and expressive modern language models.

Multi-layer perceptrons (MLPs) conventionally follow a narrow-wide-narrow design where skip connections operate at the input/output dimensions while processing occurs in expanded hidden spaces. We challenge this convention by proposing wide-narrow-wide (Hourglass) MLP blocks where skip connections operate at expanded dimensions while residual computation flows through narrow bottlenecks. This inversion leverages higher-dimensional spaces for incremental refinement while maintaining computational efficiency through parameter-matched designs. Implementing Hourglass MLPs requires an initial projection to lift input signals to expanded dimensions. We propose that this projection can remain fixed at random initialization throughout training, enabling efficient training and inference implementations. We evaluate both architectures on generative tasks over popular image datasets, characterizing performance-parameter Pareto frontiers through systematic architectural search. Results show that Hourglass architectures consistently achieve superior Pareto frontiers compared to conventional designs. As parameter budgets increase, optimal Hourglass configurations favor deeper networks with wider skip connections and narrower bottlenecks-a scaling pattern distinct from conventional MLPs. Our findings suggest reconsidering skip connection placement in modern architectures, with potential applications extending to Transformers and other residual networks.

Photometric stereo typically demands intricate data acquisition setups involving multiple light sources to recover surface normals accurately. In this paper, we propose MERLiN, an attention-based hourglass network that integrates single image-based inverse rendering and relighting within a single unified framework. We evaluate the performance of photometric stereo methods using these relit images and demonstrate how they can circumvent the underlying challenge of complex data acquisition. Our physically-based model is trained on a large synthetic dataset containing complex shapes with spatially varying BRDF and is designed to handle indirect illumination effects to improve material reconstruction and relighting. Through extensive qualitative and quantitative evaluation, we demonstrate that the proposed framework generalizes well to real-world images, achieving high-quality shape, material estimation, and relighting. We assess these synthetically relit images over photometric stereo benchmark methods for their physical correctness and resulting normal estimation accuracy, paving the way towards single-shot photometric stereo through physically-based relighting. This work allows us to address the single image-based inverse rendering problem holistically, applying well to both synthetic and real data and taking a step towards mitigating the challenge of data acquisition in photometric stereo.

Point cloud obtained from 3D scanning is often sparse, noisy, and irregular. To cope with these issues, recent studies have been separately conducted to densify, denoise, and complete inaccurate point cloud. In this paper, we advocate that jointly solving these tasks leads to significant improvement for point cloud reconstruction. To this end, we propose a deep point cloud reconstruction network consisting of two stages: 1) a 3D sparse stacked-hourglass network as for the initial densification and denoising, 2) a refinement via transformers converting the discrete voxels into 3D points. In particular, we further improve the performance of transformer by a newly proposed module called amplified positional encoding. This module has been designed to differently amplify the magnitude of positional encoding vectors based on the points' distances for adaptive refinements. Extensive experiments demonstrate that our network achieves state-of-the-art performance among the recent studies in the ScanNet, ICL-NUIM, and ShapeNetPart datasets. Moreover, we underline the ability of our network to generalize toward real-world and unmet scenes.

We present the Hourglass Diffusion Transformer (HDiT), an image generative model that exhibits linear scaling with pixel count, supporting training at high-resolution (e.g. 1024 times 1024) directly in pixel-space. Building on the Transformer architecture, which is known to scale to billions of parameters, it bridges the gap between the efficiency of convolutional U-Nets and the scalability of Transformers. HDiT trains successfully without typical high-resolution training techniques such as multiscale architectures, latent autoencoders or self-conditioning. We demonstrate that HDiT performs competitively with existing models on ImageNet 256^2, and sets a new state-of-the-art for diffusion models on FFHQ-1024^2.

Diffusion models have shown exceptional performance in visual generation tasks. Recently, these models have shifted from traditional U-Shaped CNN-Attention hybrid structures to fully transformer-based isotropic architectures. While these transformers exhibit strong scalability and performance, their reliance on complicated self-attention operation results in slow inference speeds. Contrary to these works, we rethink one of the simplest yet fastest module in deep learning, 3x3 Convolution, to construct a scaled-up purely convolutional diffusion model. We first discover that an Encoder-Decoder Hourglass design outperforms scalable isotropic architectures for Conv3x3, but still under-performing our expectation. Further improving the architecture, we introduce sparse skip connections to reduce redundancy and improve scalability. Based on the architecture, we introduce conditioning improvements including stage-specific embeddings, mid-block condition injection, and conditional gating. These improvements lead to our proposed Diffusion CNN (DiC), which serves as a swift yet competitive diffusion architecture baseline. Experiments on various scales and settings show that DiC surpasses existing diffusion transformers by considerable margins in terms of performance while keeping a good speed advantage. Project page: https://github.com/YuchuanTian/DiC

Temporal networks have been widely used to model real-world complex systems such as financial systems and e-commerce systems. In a temporal network, the joint neighborhood of a set of nodes often provides crucial structural information useful for predicting whether they may interact at a certain time. However, recent representation learning methods for temporal networks often fail to extract such information or depend on online construction of structural features, which is time-consuming. To address the issue, this work proposes Neighborhood-Aware Temporal network model (NAT). For each node in the network, NAT abandons the commonly-used one-single-vector-based representation while adopting a novel dictionary-type neighborhood representation. Such a dictionary representation records a downsampled set of the neighboring nodes as keys, and allows fast construction of structural features for a joint neighborhood of multiple nodes. We also design a dedicated data structure termed N-cache to support parallel access and update of those dictionary representations on GPUs. NAT gets evaluated over seven real-world large-scale temporal networks. NAT not only outperforms all cutting-edge baselines by averaged 1.2% and 4.2% in transductive and inductive link prediction accuracy, respectively, but also keeps scalable by achieving a speed-up of 4.1-76.7x against the baselines that adopt joint structural features and achieves a speed-up of 1.6-4.0x against the baselines that cannot adopt those features. The link to the code: https: //github.com/Graph-COM/Neighborhood-Aware-Temporal-Network.

Neural architecture search (NAS) automatically finds the best task-specific neural network topology, outperforming many manual architecture designs. However, it can be prohibitively expensive as the search requires training thousands of different networks, while each can last for hours. In this work, we propose the Graph HyperNetwork (GHN) to amortize the search cost: given an architecture, it directly generates the weights by running inference on a graph neural network. GHNs model the topology of an architecture and therefore can predict network performance more accurately than regular hypernetworks and premature early stopping. To perform NAS, we randomly sample architectures and use the validation accuracy of networks with GHN generated weights as the surrogate search signal. GHNs are fast -- they can search nearly 10 times faster than other random search methods on CIFAR-10 and ImageNet. GHNs can be further extended to the anytime prediction setting, where they have found networks with better speed-accuracy tradeoff than the state-of-the-art manual designs.

Wind power is attracting increasing attention around the world due to its renewable, pollution-free, and other advantages. However, safely and stably integrating the high permeability intermittent power energy into electric power systems remains challenging. Accurate wind power forecasting (WPF) can effectively reduce power fluctuations in power system operations. Existing methods are mainly designed for short-term predictions and lack effective spatial-temporal feature augmentation. In this work, we propose a novel end-to-end wind power forecasting model named Hierarchical Spatial-Temporal Transformer Network (HSTTN) to address the long-term WPF problems. Specifically, we construct an hourglass-shaped encoder-decoder framework with skip-connections to jointly model representations aggregated in hierarchical temporal scales, which benefits long-term forecasting. Based on this framework, we capture the inter-scale long-range temporal dependencies and global spatial correlations with two parallel Transformer skeletons and strengthen the intra-scale connections with downsampling and upsampling operations. Moreover, the complementary information from spatial and temporal features is fused and propagated in each other via Contextual Fusion Blocks (CFBs) to promote the prediction further. Extensive experimental results on two large-scale real-world datasets demonstrate the superior performance of our HSTTN over existing solutions.

The recovery of time-varying graph signals is a fundamental problem with numerous applications in sensor networks and forecasting in time series. Effectively capturing the spatio-temporal information in these signals is essential for the downstream tasks. Previous studies have used the smoothness of the temporal differences of such graph signals as an initial assumption. Nevertheless, this smoothness assumption could result in a degradation of performance in the corresponding application when the prior does not hold. In this work, we relax the requirement of this hypothesis by including a learning module. We propose a Time Graph Neural Network (TimeGNN) for the recovery of time-varying graph signals. Our algorithm uses an encoder-decoder architecture with a specialized loss composed of a mean squared error function and a Sobolev smoothness operator.TimeGNN shows competitive performance against previous methods in real datasets.

Predicting the bandwidth utilization on network links can be extremely useful for detecting congestion in order to correct them before they occur. In this paper, we present a solution to predict the bandwidth utilization between different network links with a very high accuracy. A simulated network is created to collect data related to the performance of the network links on every interface. These data are processed and expanded with feature engineering in order to create a training set. We evaluate and compare three types of machine learning algorithms, namely ARIMA (AutoRegressive Integrated Moving Average), MLP (Multi Layer Perceptron) and LSTM (Long Short-Term Memory), in order to predict the future bandwidth consumption. The LSTM outperforms ARIMA and MLP with very accurate predictions, rarely exceeding a 3\% error (40\% for ARIMA and 20\% for the MLP). We then show that the proposed solution can be used in real time with a reaction managed by a Software-Defined Networking (SDN) platform.

Time series analysis is of immense importance in extensive applications, such as weather forecasting, anomaly detection, and action recognition. This paper focuses on temporal variation modeling, which is the common key problem of extensive analysis tasks. Previous methods attempt to accomplish this directly from the 1D time series, which is extremely challenging due to the intricate temporal patterns. Based on the observation of multi-periodicity in time series, we ravel out the complex temporal variations into the multiple intraperiod- and interperiod-variations. To tackle the limitations of 1D time series in representation capability, we extend the analysis of temporal variations into the 2D space by transforming the 1D time series into a set of 2D tensors based on multiple periods. This transformation can embed the intraperiod- and interperiod-variations into the columns and rows of the 2D tensors respectively, making the 2D-variations to be easily modeled by 2D kernels. Technically, we propose the TimesNet with TimesBlock as a task-general backbone for time series analysis. TimesBlock can discover the multi-periodicity adaptively and extract the complex temporal variations from transformed 2D tensors by a parameter-efficient inception block. Our proposed TimesNet achieves consistent state-of-the-art in five mainstream time series analysis tasks, including short- and long-term forecasting, imputation, classification, and anomaly detection. Code is available at this repository: https://github.com/thuml/TimesNet.

Dynamic graph learning methods have recently emerged as powerful tools for modelling relational data evolving through time. However, despite extensive benchmarking efforts, it remains unclear whether current Temporal Graph Neural Networks (TGNNs) effectively capture core temporal patterns such as periodicity, cause-and-effect, and long-range dependencies. In this work, we introduce the Temporal Graph Reasoning Benchmark (T-GRAB), a comprehensive set of synthetic tasks designed to systematically probe the capabilities of TGNNs to reason across time. T-GRAB provides controlled, interpretable tasks that isolate key temporal skills: counting/memorizing periodic repetitions, inferring delayed causal effects, and capturing long-range dependencies over both spatial and temporal dimensions. We evaluate 11 temporal graph learning methods on these tasks, revealing fundamental shortcomings in their ability to generalize temporal patterns. Our findings offer actionable insights into the limitations of current models, highlight challenges hidden by traditional real-world benchmarks, and motivate the development of architectures with stronger temporal reasoning abilities. The code for T-GRAB can be found at: https://github.com/alirezadizaji/T-GRAB.

The natural world is full of complex systems characterized by intricate relations between their components: from social interactions between individuals in a social network to electrostatic interactions between atoms in a protein. Topological Deep Learning (TDL) provides a comprehensive framework to process and extract knowledge from data associated with these systems, such as predicting the social community to which an individual belongs or predicting whether a protein can be a reasonable target for drug development. TDL has demonstrated theoretical and practical advantages that hold the promise of breaking ground in the applied sciences and beyond. However, the rapid growth of the TDL literature has also led to a lack of unification in notation and language across Topological Neural Network (TNN) architectures. This presents a real obstacle for building upon existing works and for deploying TNNs to new real-world problems. To address this issue, we provide an accessible introduction to TDL, and compare the recently published TNNs using a unified mathematical and graphical notation. Through an intuitive and critical review of the emerging field of TDL, we extract valuable insights into current challenges and exciting opportunities for future development.

We present the Temporal Graph Benchmark (TGB), a collection of challenging and diverse benchmark datasets for realistic, reproducible, and robust evaluation of machine learning models on temporal graphs. TGB datasets are of large scale, spanning years in duration, incorporate both node and edge-level prediction tasks and cover a diverse set of domains including social, trade, transaction, and transportation networks. For both tasks, we design evaluation protocols based on realistic use-cases. We extensively benchmark each dataset and find that the performance of common models can vary drastically across datasets. In addition, on dynamic node property prediction tasks, we show that simple methods often achieve superior performance compared to existing temporal graph models. We believe that these findings open up opportunities for future research on temporal graphs. Finally, TGB provides an automated machine learning pipeline for reproducible and accessible temporal graph research, including data loading, experiment setup and performance evaluation. TGB will be maintained and updated on a regular basis and welcomes community feedback. TGB datasets, data loaders, example codes, evaluation setup, and leaderboards are publicly available at https://tgb.complexdatalab.com/.

Message passing neural networks (MPNNs) have been shown to suffer from the phenomenon of over-squashing that causes poor performance for tasks relying on long-range interactions. This can be largely attributed to message passing only occurring locally, over a node's immediate neighbours. Rewiring approaches attempting to make graphs 'more connected', and supposedly better suited to long-range tasks, often lose the inductive bias provided by distance on the graph since they make distant nodes communicate instantly at every layer. In this paper we propose a framework, applicable to any MPNN architecture, that performs a layer-dependent rewiring to ensure gradual densification of the graph. We also propose a delay mechanism that permits skip connections between nodes depending on the layer and their mutual distance. We validate our approach on several long-range tasks and show that it outperforms graph Transformers and multi-hop MPNNs.

Real-world networks, with their evolving relations, are best captured as temporal graphs. However, existing software libraries are largely designed for static graphs where the dynamic nature of temporal graphs is ignored. Bridging this gap, we introduce TGX, a Python package specially designed for analysis of temporal networks that encompasses an automated pipeline for data loading, data processing, and analysis of evolving graphs. TGX provides access to eleven built-in datasets and eight external Temporal Graph Benchmark (TGB) datasets as well as any novel datasets in the .csv format. Beyond data loading, TGX facilitates data processing functionalities such as discretization of temporal graphs and node subsampling to accelerate working with larger datasets. For comprehensive investigation, TGX offers network analysis by providing a diverse set of measures, including average node degree and the evolving number of nodes and edges per timestamp. Additionally, the package consolidates meaningful visualization plots indicating the evolution of temporal patterns, such as Temporal Edge Appearance (TEA) and Temporal Edge Trafficc (TET) plots. The TGX package is a robust tool for examining the features of temporal graphs and can be used in various areas like studying social networks, citation networks, and tracking user interactions. We plan to continuously support and update TGX based on community feedback. TGX is publicly available on: https://github.com/ComplexData-MILA/TGX.

Many machine learning tasks involve learning functions that are known to be invariant or equivariant to certain symmetries of the input data. However, it is often challenging to design neural network architectures that respect these symmetries while being expressive and computationally efficient. For example, Euclidean motion invariant/equivariant graph or point cloud neural networks. We introduce Frame Averaging (FA), a general purpose and systematic framework for adapting known (backbone) architectures to become invariant or equivariant to new symmetry types. Our framework builds on the well known group averaging operator that guarantees invariance or equivariance but is intractable. In contrast, we observe that for many important classes of symmetries, this operator can be replaced with an averaging operator over a small subset of the group elements, called a frame. We show that averaging over a frame guarantees exact invariance or equivariance while often being much simpler to compute than averaging over the entire group. Furthermore, we prove that FA-based models have maximal expressive power in a broad setting and in general preserve the expressive power of their backbone architectures. Using frame averaging, we propose a new class of universal Graph Neural Networks (GNNs), universal Euclidean motion invariant point cloud networks, and Euclidean motion invariant Message Passing (MP) GNNs. We demonstrate the practical effectiveness of FA on several applications including point cloud normal estimation, beyond 2-WL graph separation, and n-body dynamics prediction, achieving state-of-the-art results in all of these benchmarks.

Temporal hypergraphs provide a powerful paradigm for modeling time-dependent, higher-order interactions in complex systems. Representation learning for hypergraphs is essential for extracting patterns of the higher-order interactions that are critically important in real-world problems in social network analysis, neuroscience, finance, etc. However, existing methods are typically designed only for specific tasks or static hypergraphs. We present CAT-Walk, an inductive method that learns the underlying dynamic laws that govern the temporal and structural processes underlying a temporal hypergraph. CAT-Walk introduces a temporal, higher-order walk on hypergraphs, SetWalk, that extracts higher-order causal patterns. CAT-Walk uses a novel adaptive and permutation invariant pooling strategy, SetMixer, along with a set-based anonymization process that hides the identity of hyperedges. Finally, we present a simple yet effective neural network model to encode hyperedges. Our evaluation on 10 hypergraph benchmark datasets shows that CAT-Walk attains outstanding performance on temporal hyperedge prediction benchmarks in both inductive and transductive settings. It also shows competitive performance with state-of-the-art methods for node classification. (https://github.com/ubc-systopia/CATWalk)

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.

Despite the successful application of Temporal Graph Networks (TGNs) for tasks such as dynamic node classification and link prediction, they still perform poorly on the task of dynamic node affinity prediction -- where the goal is to predict 'how much' two nodes will interact in the future. In fact, simple heuristic approaches such as persistent forecasts and moving averages over ground-truth labels significantly and consistently outperform TGNs. Building on this observation, we find that computing heuristics over messages is an equally competitive approach, outperforming TGN and all current temporal graph (TG) models on dynamic node affinity prediction. In this paper, we prove that no formulation of TGN can represent persistent forecasting or moving averages over messages, and propose to enhance the expressivity of TGNs by adding source-target identification to each interaction event message. We show that this modification is required to represent persistent forecasting, moving averages, and the broader class of autoregressive models over messages. Our proposed method, TGNv2, significantly outperforms TGN and all current TG models on all Temporal Graph Benchmark (TGB) dynamic node affinity prediction datasets.

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/.

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.

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.

The Dragonfly network, with its high-radix and low-diameter structure, is a leading interconnect in high-performance computing. A major challenge is workload interference on shared network links. Parallel discrete event simulation (PDES) is commonly used to analyze workload interference. However, high-fidelity PDES is computationally expensive, making it impractical for large-scale or real-time scenarios. Hybrid simulation that incorporates data-driven surrogate models offers a promising alternative, especially for forecasting application runtime, a task complicated by the dynamic behavior of network traffic. We present \ourmodel, a surrogate model that combines graph neural networks (GNNs) and large language models (LLMs) to capture both spatial and temporal patterns from port level router data. \ourmodel outperforms existing statistical and machine learning baselines, enabling accurate runtime prediction and supporting efficient hybrid simulation of Dragonfly networks.

Efforts to overcome catastrophic forgetting have primarily centered around developing more effective Continual Learning (CL) methods. In contrast, less attention was devoted to analyzing the role of network architecture design (e.g., network depth, width, and components) in contributing to CL. This paper seeks to bridge this gap between network architecture design and CL, and to present a holistic study on the impact of network architectures on CL. This work considers architecture design at the network scaling level, i.e., width and depth, and also at the network components, i.e., skip connections, global pooling layers, and down-sampling. In both cases, we first derive insights through systematically exploring how architectural designs affect CL. Then, grounded in these insights, we craft a specialized search space for CL and further propose a simple yet effective ArchCraft method to steer a CL-friendly architecture, namely, this method recrafts AlexNet/ResNet into AlexAC/ResAC. Experimental validation across various CL settings and scenarios demonstrates that improved architectures are parameter-efficient, achieving state-of-the-art performance of CL while being 86%, 61%, and 97% more compact in terms of parameters than the naive CL architecture in Task IL and Class IL. Code is available at https://github.com/byyx666/ArchCraft.

In this paper, we present LiGNN, a deployed large-scale Graph Neural Networks (GNNs) Framework. We share our insight on developing and deployment of GNNs at large scale at LinkedIn. We present a set of algorithmic improvements to the quality of GNN representation learning including temporal graph architectures with long term losses, effective cold start solutions via graph densification, ID embeddings and multi-hop neighbor sampling. We explain how we built and sped up by 7x our large-scale training on LinkedIn graphs with adaptive sampling of neighbors, grouping and slicing of training data batches, specialized shared-memory queue and local gradient optimization. We summarize our deployment lessons and learnings gathered from A/B test experiments. The techniques presented in this work have contributed to an approximate relative improvements of 1% of Job application hearing back rate, 2% Ads CTR lift, 0.5% of Feed engaged daily active users, 0.2% session lift and 0.1% weekly active user lift from people recommendation. We believe that this work can provide practical solutions and insights for engineers who are interested in applying Graph neural networks at large scale.

Geometric deep learning, i.e., designing neural networks to handle the ubiquitous geometric data such as point clouds and graphs, have achieved great successes in the last decade. One critical inductive bias is that the model can maintain invariance towards various transformations such as translation, rotation, and scaling. The existing graph neural network (GNN) approaches can only maintain permutation-invariance, failing to guarantee invariance with respect to other transformations. Besides GNNs, other works design sophisticated transformation-invariant layers, which are computationally expensive and difficult to be extended. To solve this problem, we revisit why the existing neural networks cannot maintain transformation invariance when handling geometric data. Our findings show that transformation-invariant and distance-preserving initial representations are sufficient to achieve transformation invariance rather than needing sophisticated neural layer designs. Motivated by these findings, we propose Transformation Invariant Neural Networks (TinvNN), a straightforward and general framework for geometric data. Specifically, we realize transformation-invariant and distance-preserving initial point representations by modifying multi-dimensional scaling before feeding the representations into neural networks. We prove that TinvNN can strictly guarantee transformation invariance, being general and flexible enough to be combined with the existing neural networks. Extensive experimental results on point cloud analysis and combinatorial optimization demonstrate the effectiveness and general applicability of our proposed method. Based on the experimental results, we advocate that TinvNN should be considered a new starting point and an essential baseline for further studies of transformation-invariant geometric deep learning.

Neural network training can be accelerated when a learnable update rule is used in lieu of classic adaptive optimizers (e.g. Adam). However, learnable update rules can be costly and unstable to train and use. A simpler recently proposed approach to accelerate training is to use Adam for most of the optimization steps and periodically, only every few steps, nowcast (predict future) parameters. We improve this approach by Neuron interaction and Nowcasting (NiNo) networks. NiNo leverages neuron connectivity and graph neural networks to more accurately nowcast parameters by learning in a supervised way from a set of training trajectories over multiple tasks. We show that in some networks, such as Transformers, neuron connectivity is non-trivial. By accurately modeling neuron connectivity, we allow NiNo to accelerate Adam training by up to 50\% in vision and language tasks.

Graph Neural Networks have gained huge interest in the past few years. These powerful algorithms expanded deep learning models to non-Euclidean space and were able to achieve state of art performance in various applications including recommender systems and social networks. However, this performance is based on static graph structures assumption which limits the Graph Neural Networks performance when the data varies with time. Spatiotemporal Graph Neural Networks are extension of Graph Neural Networks that takes the time factor into account. Recently, various Spatiotemporal Graph Neural Network algorithms were proposed and achieved superior performance compared to other deep learning algorithms in several time dependent applications. This survey discusses interesting topics related to Spatiotemporal Graph Neural Networks, including algorithms, applications, and open challenges.

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.

Motivated by applications in chemistry and other sciences, we study the expressive power of message-passing neural networks for geometric graphs, whose node features correspond to 3-dimensional positions. Recent work has shown that such models can separate generic pairs of non-isomorphic geometric graphs, though they may fail to separate some rare and complicated instances. However, these results assume a fully connected graph, where each node possesses complete knowledge of all other nodes. In contrast, often, in application, every node only possesses knowledge of a small number of nearest neighbors. This paper shows that generic pairs of non-isomorphic geometric graphs can be separated by message-passing networks with rotation equivariant features as long as the underlying graph is connected. When only invariant intermediate features are allowed, generic separation is guaranteed for generically globally rigid graphs. We introduce a simple architecture, EGENNET, which achieves our theoretical guarantees and compares favorably with alternative architecture on synthetic and chemical benchmarks. Our code is available at https://github.com/yonatansverdlov/E-GenNet.

Meshes are fundamental representations of 3D surfaces. However, creating high-quality meshes is a labor-intensive task that requires significant time and expertise in 3D modeling. While a delicate object often requires over 10^4 faces to be accurately modeled, recent attempts at generating artist-like meshes are limited to 1.6K faces and heavy discretization of vertex coordinates. Hence, scaling both the maximum face count and vertex coordinate resolution is crucial to producing high-quality meshes of realistic, complex 3D objects. We present Meshtron, a novel autoregressive mesh generation model able to generate meshes with up to 64K faces at 1024-level coordinate resolution --over an order of magnitude higher face count and 8{times} higher coordinate resolution than current state-of-the-art methods. Meshtron's scalability is driven by four key components: (1) an hourglass neural architecture, (2) truncated sequence training, (3) sliding window inference, (4) a robust sampling strategy that enforces the order of mesh sequences. This results in over 50{%} less training memory, 2.5{times} faster throughput, and better consistency than existing works. Meshtron generates meshes of detailed, complex 3D objects at unprecedented levels of resolution and fidelity, closely resembling those created by professional artists, and opening the door to more realistic generation of detailed 3D assets for animation, gaming, and virtual environments.

Graph Neural Networks (GNNs) have emerged as powerful tools for learning on graph-structured data, but often struggle to balance local and global information. While graph Transformers aim to address this by enabling long-range interactions, they often overlook the inherent locality and efficiency of Message Passing Neural Networks (MPNNs). We propose a new concept called fractal nodes, inspired by the fractal structure observed in real-world networks. Our approach is based on the intuition that graph partitioning naturally induces fractal structure, where subgraphs often reflect the connectivity patterns of the full graph. Fractal nodes are designed to coexist with the original nodes and adaptively aggregate subgraph-level feature representations, thereby enforcing feature similarity within each subgraph. We show that fractal nodes alleviate the over-squashing problem by providing direct shortcut connections that enable long-range propagation of subgraph-level representations. Experiment results show that our method improves the expressive power of MPNNs and achieves comparable or better performance to graph Transformers while maintaining the computational efficiency of MPNN by improving the long-range dependencies of MPNN.

Recent advancements in deep learning models for time series forecasting have been significant. These models often leverage fundamental time series properties such as seasonality and non-stationarity, which may suggest an intrinsic link between model performance and data properties. However, existing benchmark datasets fail to offer diverse and well-defined temporal patterns, restricting the systematic evaluation of such connections. Additionally, there is no effective model recommendation approach, leading to high time and cost expenditures when testing different architectures across different downstream applications. For those reasons, we propose ARIES, a framework for assessing relation between time series properties and modeling strategies, and for recommending deep forcasting models for realistic time series. First, we construct a synthetic dataset with multiple distinct patterns, and design a comprehensive system to compute the properties of time series. Next, we conduct an extensive benchmarking of over 50 forecasting models, and establish the relationship between time series properties and modeling strategies. Our experimental results reveal a clear correlation. Based on these findings, we propose the first deep forecasting model recommender, capable of providing interpretable suggestions for real-world time series. In summary, ARIES is the first study to establish the relations between the properties of time series data and modeling strategies, while also implementing a model recommendation system. The code is available at: https://github.com/blisky-li/ARIES.

As a successful deep model applied in image super-resolution (SR), the Super-Resolution Convolutional Neural Network (SRCNN) has demonstrated superior performance to the previous hand-crafted models either in speed and restoration quality. However, the high computational cost still hinders it from practical usage that demands real-time performance (24 fps). In this paper, we aim at accelerating the current SRCNN, and propose a compact hourglass-shape CNN structure for faster and better SR. We re-design the SRCNN structure mainly in three aspects. First, we introduce a deconvolution layer at the end of the network, then the mapping is learned directly from the original low-resolution image (without interpolation) to the high-resolution one. Second, we reformulate the mapping layer by shrinking the input feature dimension before mapping and expanding back afterwards. Third, we adopt smaller filter sizes but more mapping layers. The proposed model achieves a speed up of more than 40 times with even superior restoration quality. Further, we present the parameter settings that can achieve real-time performance on a generic CPU while still maintaining good performance. A corresponding transfer strategy is also proposed for fast training and testing across different upscaling factors.

Interdisciplinary scientific breakthroughs mostly emerge unexpectedly, and forecasting the formation of novel research fields remains a major challenge. We introduce FOS (Future Of Science), a comprehensive time-aware graph-based benchmark that reconstructs annual co-occurrence graphs of 65,027 research sub-fields (spanning 19 general domains) over the period 1827-2024. In these graphs, edges denote the co-occurrence of two fields in a single publication and are timestamped with the corresponding publication year. Nodes are enriched with semantic embeddings, and edges are characterized by temporal and topological descriptors. We formulate the prediction of new field-pair linkages as a temporal link-prediction task, emphasizing the "first-time" connections that signify pioneering interdisciplinary directions. Through extensive experiments, we evaluate a suite of state-of-the-art temporal graph architectures under multiple negative-sampling regimes and show that (i) embedding long-form textual descriptions of fields significantly boosts prediction accuracy, and (ii) distinct model classes excel under different evaluation settings. Case analyses show that top-ranked link predictions on FOS align with field pairings that emerge in subsequent years of academic publications. We publicly release FOS, along with its temporal data splits and evaluation code, to establish a reproducible benchmark for advancing research in predicting scientific frontiers.