Daily Papers

We consider a number of graph kernels and proximity measures including commute time kernel, regularized Laplacian kernel, heat kernel, exponential diffusion kernel (also called "communicability"), etc., and the corresponding distances as applied to clustering nodes in random graphs and several well-known datasets. The model of generating random graphs involves edge probabilities for the pairs of nodes that belong to the same class or different predefined classes of nodes. It turns out that in most cases, logarithmic measures (i.e., measures resulting after taking logarithm of the proximities) perform better while distinguishing underlying classes than the "plain" measures. A comparison in terms of reject curves of inter-class and intra-class distances confirms this conclusion. A similar conclusion can be made for several well-known datasets. A possible origin of this effect is that most kernels have a multiplicative nature, while the nature of distances used in cluster algorithms is an additive one (cf. the triangle inequality). The logarithmic transformation is a tool to transform the first nature to the second one. Moreover, some distances corresponding to the logarithmic measures possess a meaningful cutpoint additivity property. In our experiments, the leader is usually the logarithmic Communicability measure. However, we indicate some more complicated cases in which other measures, typically, Communicability and plain Walk, can be the winners.

Recent advances in large language models (LLMs) demonstrate their effectiveness in scaling test-time compute for software engineering tasks. However, these approaches often focus on high-level solutions, with limited attention to optimizing low-level CUDA kernel implementations. Additionally, existing kernel generation benchmarks suffer from exploitable loopholes and insufficient diversity in testing conditions, hindering true generalization assessment. To address these limitations, we introduce robust-kbench, a new benchmark for rigorous evaluation of kernel performance and correctness across varied scenarios. Furthermore, we present a comprehensive agentic framework that automates CUDA kernel discovery, verification, and optimization. This pipeline enables frontier LLMs to translate torch code to CUDA kernels and iteratively improve their runtime within our robust evaluation setting. Our sequential workflow first translates PyTorch code into equivalent CUDA kernels. It then optimizes their runtime using a novel evolutionary meta-generation procedure tailored to the CUDA ecosystem, guided by LLM-based verifiers for correctness and efficient filtering. Evaluated on robust-kbench, our approach produces CUDA kernels outperforming torch implementations for practical applications, including forward and backward passes. It can fuse operations and deploy various runtime optimization strategies. The verifier workflow accurately classifies incorrect kernels, enhancing hardware verification efficiency.

Human mobility has a significant impact on several layers of society, from infrastructural planning and economics to the spread of diseases and crime. Representing the system as a complex network, in which nodes are assigned to regions (e.g., a city) and links indicate the flow of people between two of them, physics-inspired models have been proposed to quantify the number of people migrating from one city to the other. Despite the advances made by these models, our ability to predict the number of commuters and reconstruct mobility networks remains limited. Here, we propose an alternative approach using machine learning and 22 urban indicators to predict the flow of people and reconstruct the intercity commuters network. Our results reveal that predictions based on machine learning algorithms and urban indicators can reconstruct the commuters network with 90.4% of accuracy and describe 77.6% of the variance observed in the flow of people between cities. We also identify essential features to recover the network structure and the urban indicators mostly related to commuting patterns. As previously reported, distance plays a significant role in commuting, but other indicators, such as Gross Domestic Product (GDP) and unemployment rate, are also driven-forces for people to commute. We believe that our results shed new lights on the modeling of migration and reinforce the role of urban indicators on commuting patterns. Also, because link-prediction and network reconstruction are still open challenges in network science, our results have implications in other areas, like economics, social sciences, and biology, where node attributes can give us information about the existence of links connecting entities in the network.

We discuss how to define a kernel for Signal Temporal Logic (STL) formulae. Such a kernel allows us to embed the space of formulae into a Hilbert space, and opens up the use of kernel-based machine learning algorithms in the context of STL. We show an application of this idea to a regression problem in formula space for probabilistic models.

Symmetric Positive Definite (SPD) matrices are ubiquitous in data analysis under the form of covariance matrices or correlation matrices. Several O(n)-invariant Riemannian metrics were defined on the SPD cone, in particular the kernel metrics introduced by Hiai and Petz. The class of kernel metrics interpolates between many classical O(n)-invariant metrics and it satisfies key results of stability and completeness. However, it does not contain all the classical O(n)-invariant metrics. Therefore in this work, we investigate super-classes of kernel metrics and we study which key results remain true. We also introduce an additional key result called cometric-stability, a crucial property to implement geodesics with a Hamiltonian formulation. Our method to build intermediate embedded classes between O(n)-invariant metrics and kernel metrics is to give a characterization of the whole class of O(n)-invariant metrics on SPD matrices and to specify requirements on metrics one by one until we reach kernel metrics. As a secondary contribution, we synthesize the literature on the main O(n)-invariant metrics, we provide the complete formula of the sectional curvature of the affine-invariant metric and the formula of the geodesic parallel transport between commuting matrices for the Bures-Wasserstein metric.

Accurate Urban SpatioTemporal Prediction (USTP) is of great importance to the development and operation of the smart city. As an emerging building block, multi-sourced urban data are usually integrated as urban knowledge graphs (UrbanKGs) to provide critical knowledge for urban spatiotemporal prediction models. However, existing UrbanKGs are often tailored for specific downstream prediction tasks and are not publicly available, which limits the potential advancement. This paper presents UUKG, the unified urban knowledge graph dataset for knowledge-enhanced urban spatiotemporal predictions. Specifically, we first construct UrbanKGs consisting of millions of triplets for two metropolises by connecting heterogeneous urban entities such as administrative boroughs, POIs, and road segments. Moreover, we conduct qualitative and quantitative analysis on constructed UrbanKGs and uncover diverse high-order structural patterns, such as hierarchies and cycles, that can be leveraged to benefit downstream USTP tasks. To validate and facilitate the use of UrbanKGs, we implement and evaluate 15 KG embedding methods on the KG completion task and integrate the learned KG embeddings into 9 spatiotemporal models for five different USTP tasks. The extensive experimental results not only provide benchmarks of knowledge-enhanced USTP models under different task settings but also highlight the potential of state-of-the-art high-order structure-aware UrbanKG embedding methods. We hope the proposed UUKG fosters research on urban knowledge graphs and broad smart city applications. The dataset and source code are available at https://github.com/usail-hkust/UUKG/.

Human mobility prediction is a fundamental task essential for various applications in urban planning, location-based services and intelligent transportation systems. Existing methods often ignore activity information crucial for reasoning human preferences and routines, or adopt a simplified representation of the dependencies between time, activities and locations. To address these issues, we present Hierarchical Graph Attention Recurrent Network (HGARN) for human mobility prediction. Specifically, we construct a hierarchical graph based on past mobility records and employ a Hierarchical Graph Attention Module to capture complex time-activity-location dependencies. This way, HGARN can learn representations with rich human travel semantics to model user preferences at the global level. We also propose a model-agnostic history-enhanced confidence (MAHEC) label to incorporate each user's individual-level preferences. Finally, we introduce a Temporal Module, which employs recurrent structures to jointly predict users' next activities and their associated locations, with the former used as an auxiliary task to enhance the latter prediction. For model evaluation, we test the performance of HGARN against existing state-of-the-art methods in both the recurring (i.e., returning to a previously visited location) and explorative (i.e., visiting a new location) settings. Overall, HGARN outperforms other baselines significantly in all settings based on two real-world human mobility data benchmarks. These findings confirm the important role that human activities play in determining mobility decisions, illustrating the need to develop activity-aware intelligent transportation systems. Source codes of this study are available at https://github.com/YihongT/HGARN.

In this work, we present a novel conformal prediction method for time-series, which we call Kernel-based Optimally Weighted Conformal Prediction Intervals (KOWCPI). Specifically, KOWCPI adapts the classic Reweighted Nadaraya-Watson (RNW) estimator for quantile regression on dependent data and learns optimal data-adaptive weights. Theoretically, we tackle the challenge of establishing a conditional coverage guarantee for non-exchangeable data under strong mixing conditions on the non-conformity scores. We demonstrate the superior performance of KOWCPI on real and synthetic time-series data against state-of-the-art methods, where KOWCPI achieves narrower confidence intervals without losing coverage.

Temporal point processes (TPP) are a natural tool for modeling event-based data. Among all TPP models, Hawkes processes have proven to be the most widely used, mainly due to their adequate modeling for various applications, particularly when considering exponential or non-parametric kernels. Although non-parametric kernels are an option, such models require large datasets. While exponential kernels are more data efficient and relevant for specific applications where events immediately trigger more events, they are ill-suited for applications where latencies need to be estimated, such as in neuroscience. This work aims to offer an efficient solution to TPP inference using general parametric kernels with finite support. The developed solution consists of a fast ell_2 gradient-based solver leveraging a discretized version of the events. After theoretically supporting the use of discretization, the statistical and computational efficiency of the novel approach is demonstrated through various numerical experiments. Finally, the method's effectiveness is evaluated by modeling the occurrence of stimuli-induced patterns from brain signals recorded with magnetoencephalography (MEG). Given the use of general parametric kernels, results show that the proposed approach leads to an improved estimation of pattern latency than the state-of-the-art.

Self-supervised learning has garnered increasing attention in time series analysis for benefiting various downstream tasks and reducing reliance on labeled data. Despite its effectiveness, existing methods often struggle to comprehensively capture both long-term dynamic evolution and subtle local patterns in a unified manner. In this work, we propose TimeDART, a novel self-supervised time series pre-training framework that unifies two powerful generative paradigms to learn more transferable representations. Specifically, we first employ a causal Transformer encoder, accompanied by a patch-based embedding strategy, to model the evolving trends from left to right. Building on this global modeling, we further introduce a denoising diffusion process to capture fine-grained local patterns through forward diffusion and reverse denoising. Finally, we optimize the model in an autoregressive manner. As a result, TimeDART effectively accounts for both global and local sequence features in a coherent way. We conduct extensive experiments on public datasets for time series forecasting and classification. The experimental results demonstrate that TimeDART consistently outperforms previous compared methods, validating the effectiveness of our approach. Our code is available at https://github.com/Melmaphother/TimeDART.

Motivated by the problem of fast processing of attention matrices, we study fast algorithms for computing matrix-vector products for asymmetric Gaussian Kernel matrices Kin R^{ntimes n}. K's columns are indexed by a set of n keys k_1,k_2ldots, k_nin R^d, rows by a set of n queries q_1,q_2,ldots,q_nin R^d , and its i,j entry is K_{ij} = e^{-|q_i-k_j|_2^2/2sigma^2} for some bandwidth parameter sigma>0. Given a vector xin R^n and error parameter epsilon>0, our task is to output a yin R^n such that |Kx-y|_2leq epsilon |x|_2 in time subquadratic in n and linear in d. Our algorithms rely on the following modelling assumption about the matrices K: the sum of the entries of K scales linearly in n, as opposed to worst case quadratic growth. We validate this assumption experimentally, for Gaussian kernel matrices encountered in various settings such as fast attention computation in LLMs. We obtain the first subquadratic-time algorithm that works under this assumption, for unrestricted vectors.

Multivariate time-series data in numerous real-world applications (e.g., healthcare and industry) are informative but challenging due to the lack of labels and high dimensionality. Recent studies in self-supervised learning have shown their potential in learning rich representations without relying on labels, yet they fall short in learning disentangled embeddings and addressing issues of inductive bias (e.g., transformation-invariance). To tackle these challenges, we propose TimeDRL, a generic multivariate time-series representation learning framework with disentangled dual-level embeddings. TimeDRL is characterized by three novel features: (i) disentangled derivation of timestamp-level and instance-level embeddings from patched time-series data using a [CLS] token strategy; (ii) utilization of timestamp-predictive and instance-contrastive tasks for disentangled representation learning, with the former optimizing timestamp-level embeddings with predictive loss, and the latter optimizing instance-level embeddings with contrastive loss; and (iii) avoidance of augmentation methods to eliminate inductive biases, such as transformation-invariance from cropping and masking. Comprehensive experiments on 6 time-series forecasting datasets and 5 time-series classification datasets have shown that TimeDRL consistently surpasses existing representation learning approaches, achieving an average improvement of forecasting by 58.02% in MSE and classification by 1.48% in accuracy. Furthermore, extensive ablation studies confirmed the relative contribution of each component in TimeDRL's architecture, and semi-supervised learning evaluations demonstrated its effectiveness in real-world scenarios, even with limited labeled data. The code is available at https://github.com/blacksnail789521/TimeDRL.

Recent advances have discussed cell complexes as ideal learning representations. However, there is a lack of available machine learning methods suitable for learning on CW complexes. In this paper, we derive an explicit expression for the Wasserstein distance between cell complex signal distributions in terms of a Hodge-Laplacian matrix. This leads to a structurally meaningful measure to compare CW complexes and define the optimal transportation map. In order to simultaneously include both feature and structure information, we extend the Fused Gromov-Wasserstein distance to CW complexes. Finally, we introduce novel kernels over the space of probability measures on CW complexes based on the dual formulation of optimal transport.

Recent years have witnessed remarkable advances in spatiotemporal predictive learning, with methods incorporating auxiliary inputs, complex neural architectures, and sophisticated training strategies. While SimVP has introduced a simpler, CNN-based baseline for this task, it still relies on heavy Unet-like architectures for spatial and temporal modeling, which still suffers from high complexity and computational overhead. In this paper, we propose SimVPv2, a streamlined model that eliminates the need for Unet architectures and demonstrates that plain stacks of convolutional layers, enhanced with an efficient Gated Spatiotemporal Attention mechanism, can deliver state-of-the-art performance. SimVPv2 not only simplifies the model architecture but also improves both performance and computational efficiency. On the standard Moving MNIST benchmark, SimVPv2 achieves superior performance compared to SimVP, with fewer FLOPs, about half the training time, and 60% faster inference efficiency. Extensive experiments across eight diverse datasets, including real-world tasks such as traffic forecasting and climate prediction, further demonstrate that SimVPv2 offers a powerful yet straightforward solution, achieving robust generalization across various spatiotemporal learning scenarios. We believe the proposed SimVPv2 can serve as a solid baseline to benefit the spatiotemporal predictive learning community.

In trajectory forecasting tasks for traffic, future output trajectories can be computed by advancing the ego vehicle's state with predicted actions according to a kinematics model. By unrolling predicted trajectories via time integration and models of kinematic dynamics, predicted trajectories should not only be kinematically feasible but also relate uncertainty from one timestep to the next. While current works in probabilistic prediction do incorporate kinematic priors for mean trajectory prediction, variance is often left as a learnable parameter, despite uncertainty in one time step being inextricably tied to uncertainty in the previous time step. In this paper, we show simple and differentiable analytical approximations describing the relationship between variance at one timestep and that at the next with the kinematic bicycle model. These approximations can be easily incorporated with negligible additional overhead into any existing trajectory forecasting framework utilizing probabilistic predictions, whether it is autoregressive or one-shot prediction. In our results, we find that encoding the relationship between variance across timesteps works especially well in unoptimal settings, such as with small or noisy datasets. We observe up to a 50% performance boost in partial dataset settings and up to an 8% performance boost in large-scale learning compared to previous kinematic prediction methods on SOTA trajectory forecasting architectures out-of-the-box, with no fine-tuning. In this paper, we show four analytical formulations of probabilistic kinematic priors which can be used for any Gaussian Mixture Model (GMM)-based deep learning models, quantify the error bound on linear approximations applied during trajectory unrolling, and show results to evaluate each formulation in trajectory forecasting.

This paper studies the online node classification problem under a transductive learning setting. Current methods either invert a graph kernel matrix with O(n^3) runtime and O(n^2) space complexity or sample a large volume of random spanning trees, thus are difficult to scale to large graphs. In this work, we propose an improvement based on the online relaxation technique introduced by a series of works (Rakhlin et al.,2012; Rakhlin and Sridharan, 2015; 2017). We first prove an effective regret O(n^{1+gamma}) when suitable parameterized graph kernels are chosen, then propose an approximate algorithm FastONL enjoying O(kn^{1+gamma}) regret based on this relaxation. The key of FastONL is a generalized local push method that effectively approximates inverse matrix columns and applies to a series of popular kernels. Furthermore, the per-prediction cost is O(vol({S})log 1/epsilon) locally dependent on the graph with linear memory cost. Experiments show that our scalable method enjoys a better tradeoff between local and global consistency.

MATSim (Multi-Agent Transport Simulation Toolkit) is an open source large-scale agent-based transportation planning project applied to various areas like road transport, public transport, freight transport, regional evacuation, etc. BEAM (Behavior, Energy, Autonomy, and Mobility) framework extends MATSim to enable powerful and scalable analysis of urban transportation systems. The agents from the BEAM simulation exhibit 'mode choice' behavior based on multinomial logit model. In our study, we consider eight mode choices viz. bike, car, walk, ride hail, driving to transit, walking to transit, ride hail to transit, and ride hail pooling. The 'alternative specific constants' for each mode choice are critical hyperparameters in a configuration file related to a particular scenario under experimentation. We use the 'Urbansim-10k' BEAM scenario (with 10,000 population size) for all our experiments. Since these hyperparameters affect the simulation in complex ways, manual calibration methods are time consuming. We present a parallel Bayesian optimization method with early stopping rule to achieve fast convergence for the given multi-in-multi-out problem to its optimal configurations. Our model is based on an open source HpBandSter package. This approach combines hierarchy of several 1D Kernel Density Estimators (KDE) with a cheap evaluator (Hyperband, a single multidimensional KDE). Our model has also incorporated extrapolation based early stopping rule. With our model, we could achieve a 25% L1 norm for a large-scale BEAM simulation in fully autonomous manner. To the best of our knowledge, our work is the first of its kind applied to large-scale multi-agent transportation simulations. This work can be useful for surrogate modeling of scenarios with very large populations.

Empirical neural tangent kernels (eNTKs) can provide a good understanding of a given network's representation: they are often far less expensive to compute and applicable more broadly than infinite width NTKs. For networks with O output units (e.g. an O-class classifier), however, the eNTK on N inputs is of size NO times NO, taking O((NO)^2) memory and up to O((NO)^3) computation. Most existing applications have therefore used one of a handful of approximations yielding N times N kernel matrices, saving orders of magnitude of computation, but with limited to no justification. We prove that one such approximation, which we call "sum of logits", converges to the true eNTK at initialization for any network with a wide final "readout" layer. Our experiments demonstrate the quality of this approximation for various uses across a range of settings.

This paper focuses on solving a fault detection problem using multivariate time series of vibration signals collected from planetary gearboxes in a test rig. Various traditional machine learning and deep learning methods have been proposed for multivariate time-series classification, including distance-based, functional data-oriented, feature-driven, and convolution kernel-based methods. Recent studies have shown using convolution kernel-based methods like ROCKET, and 1D convolutional neural networks with ResNet and FCN, have robust performance for multivariate time-series data classification. We propose an ensemble of three convolution kernel-based methods and show its efficacy on this fault detection problem by outperforming other approaches and achieving an accuracy of more than 98.8\%.

In the misspecified kernel ridge regression problem, researchers usually assume the underground true function f_{rho}^{*} in [H]^{s}, a less-smooth interpolation space of a reproducing kernel Hilbert space (RKHS) H for some sin (0,1). The existing minimax optimal results require |f_{rho}^{*}|_{L^{infty}}<infty which implicitly requires s > alpha_{0} where alpha_{0}in (0,1) is the embedding index, a constant depending on H. Whether the KRR is optimal for all sin (0,1) is an outstanding problem lasting for years. In this paper, we show that KRR is minimax optimal for any sin (0,1) when the H is a Sobolev RKHS.

Time series models face significant challenges in scaling to handle large and complex datasets, akin to the scaling achieved by large language models (LLMs). The unique characteristics of time series data and the computational demands of model scaling necessitate innovative approaches. While researchers have explored various architectures such as Transformers, LSTMs, and GRUs to address these challenges, we propose a novel solution using RWKV-7, which incorporates meta-learning into its state update mechanism. By integrating RWKV-7's time mix and channel mix components into the transformer-based time series model Timer, we achieve a substantial performance improvement of approximately 1.13 to 43.3x and a 4.5x reduction in training time with 1/23 parameters, all while utilizing fewer parameters. Our code and model weights are publicly available for further research and development at https://github.com/Alic-Li/BlackGoose_Rimer.

Traffic prediction is a typical spatio-temporal data mining task and has great significance to the public transportation system. Considering the demand for its grand application, we recognize key factors for an ideal spatio-temporal prediction method: efficient, lightweight, and effective. However, the current deep model-based spatio-temporal prediction solutions generally own intricate architectures with cumbersome optimization, which can hardly meet these expectations. To accomplish the above goals, we propose an intuitive and novel framework, MLPST, a pure multi-layer perceptron architecture for traffic prediction. Specifically, we first capture spatial relationships from both local and global receptive fields. Then, temporal dependencies in different intervals are comprehensively considered. Through compact and swift MLP processing, MLPST can well capture the spatial and temporal dependencies while requiring only linear computational complexity, as well as model parameters that are more than an order of magnitude lower than baselines. Extensive experiments validated the superior effectiveness and efficiency of MLPST against advanced baselines, and among models with optimal accuracy, MLPST achieves the best time and space efficiency.

Most methods for time series classification that attain state-of-the-art accuracy have high computational complexity, requiring significant training time even for smaller datasets, and are intractable for larger datasets. Additionally, many existing methods focus on a single type of feature such as shape or frequency. Building on the recent success of convolutional neural networks for time series classification, we show that simple linear classifiers using random convolutional kernels achieve state-of-the-art accuracy with a fraction of the computational expense of existing methods.

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.

The use of kernel functions is a common technique to extract important features from data sets. A quantum computer can be used to estimate kernel entries as transition amplitudes of unitary circuits. Quantum kernels exist that, subject to computational hardness assumptions, cannot be computed classically. It is an important challenge to find quantum kernels that provide an advantage in the classification of real-world data. We introduce a class of quantum kernels that can be used for data with a group structure. The kernel is defined in terms of a unitary representation of the group and a fiducial state that can be optimized using a technique called kernel alignment. We apply this method to a learning problem on a coset-space that embodies the structure of many essential learning problems on groups. We implement the learning algorithm with 27 qubits on a superconducting processor.

The challenge of mapping AI architectures to GPU hardware is creating a critical bottleneck in AI progress. Despite substantial efforts, hand-written custom kernels fail to meet their theoretical performance thresholds, even on well-established operations like linear attention. The diverse hardware capabilities of GPUs might suggest that we need a wide variety of techniques to achieve high performance. However, our work explores whether a small number of key abstractions can drastically simplify the process. We present ThunderKittens (TK), a framework for writing performant AI kernels while remaining easy to use and maintain. Our abstractions map to the three levels of the GPU hierarchy: (1) at the warp-level, we provide 16x16 matrix tiles as basic data structures and PyTorch-like parallel compute operations over tiles, (2) at the thread-block level, we provide a template for overlapping asynchronous operations across parallel warps, and (3) at the grid-level, we provide support to help hide the block launch and tear-down, and memory costs. We show the value of TK by providing kernels that match or outperform prior kernels for a range of AI operations. We match CuBLAS and FlashAttention-3 on GEMM and attention inference performance and outperform the strongest baselines by 10-40% on attention backwards, 8times on state space models, and 14times on linear attention.

Most kernel-based methods, such as kernel or Gaussian process regression, kernel PCA, ICA, or k-means clustering, do not scale to large datasets, because constructing and storing the kernel matrix K_n requires at least O(n^2) time and space for n samples. Recent works show that sampling points with replacement according to their ridge leverage scores (RLS) generates small dictionaries of relevant points with strong spectral approximation guarantees for K_n. The drawback of RLS-based methods is that computing exact RLS requires constructing and storing the whole kernel matrix. In this paper, we introduce SQUEAK, a new algorithm for kernel approximation based on RLS sampling that sequentially processes the dataset, storing a dictionary which creates accurate kernel matrix approximations with a number of points that only depends on the effective dimension d_{eff}(γ) of the dataset. Moreover since all the RLS estimations are efficiently performed using only the small dictionary, SQUEAK is the first RLS sampling algorithm that never constructs the whole matrix K_n, runs in linear time mathcal{O}(nd_{eff}(γ)^3) w.r.t. n, and requires only a single pass over the dataset. We also propose a parallel and distributed version of SQUEAK that linearly scales across multiple machines, achieving similar accuracy in as little as mathcal{O}(log(n)d_{eff}(γ)^3) time.

Spatio-temporal predictive learning is a learning paradigm that enables models to learn spatial and temporal patterns by predicting future frames from given past frames in an unsupervised manner. Despite remarkable progress in recent years, a lack of systematic understanding persists due to the diverse settings, complex implementation, and difficult reproducibility. Without standardization, comparisons can be unfair and insights inconclusive. To address this dilemma, we propose OpenSTL, a comprehensive benchmark for spatio-temporal predictive learning that categorizes prevalent approaches into recurrent-based and recurrent-free models. OpenSTL provides a modular and extensible framework implementing various state-of-the-art methods. We conduct standard evaluations on datasets across various domains, including synthetic moving object trajectory, human motion, driving scenes, traffic flow and weather forecasting. Based on our observations, we provide a detailed analysis of how model architecture and dataset properties affect spatio-temporal predictive learning performance. Surprisingly, we find that recurrent-free models achieve a good balance between efficiency and performance than recurrent models. Thus, we further extend the common MetaFormers to boost recurrent-free spatial-temporal predictive learning. We open-source the code and models at https://github.com/chengtan9907/OpenSTL.

Black box optimisation of an unknown function from expensive and noisy evaluations is a ubiquitous problem in machine learning, academic research and industrial production. An abstraction of the problem can be formulated as a kernel based bandit problem (also known as Bayesian optimisation), where a learner aims at optimising a kernelized function through sequential noisy observations. The existing work predominantly assumes feedback is immediately available; an assumption which fails in many real world situations, including recommendation systems, clinical trials and hyperparameter tuning. We consider a kernel bandit problem under stochastically delayed feedback, and propose an algorithm with mathcal{O}(Gamma_k(T)T+E[tau]) regret, where T is the number of time steps, Gamma_k(T) is the maximum information gain of the kernel with T observations, and tau is the delay random variable. This represents a significant improvement over the state of the art regret bound of mathcal{O}(Gamma_k(T)T+E[tau]Gamma_k(T)) reported in Verma et al. (2022). In particular, for very non-smooth kernels, the information gain grows almost linearly in time, trivializing the existing results. We also validate our theoretical results with simulations.

This paper is the second in the series Commutative Scaling of Width and Depth (WD) about commutativity of infinite width and depth limits in deep neural networks. Our aim is to understand the behaviour of neural functions (functions that depend on a neural network model) as width and depth go to infinity (in some sense), and eventually identify settings under which commutativity holds, i.e. the neural function tends to the same limit no matter how width and depth limits are taken. In this paper, we formally introduce and define the commutativity framework, and discuss its implications on neural network design and scaling. We study commutativity for the neural covariance kernel which reflects how network layers separate data. Our findings extend previous results established in [55] by showing that taking the width and depth to infinity in a deep neural network with skip connections, when branches are suitably scaled to avoid exploding behaviour, result in the same covariance structure no matter how that limit is taken. This has a number of theoretical and practical implications that we discuss in the paper. The proof techniques in this paper are novel and rely on tools that are more accessible to readers who are not familiar with stochastic calculus (used in the proofs of WD(I))).

A recent trend in explainable AI research has focused on surrogate modeling, where neural networks are approximated as simpler ML algorithms such as kernel machines. A second trend has been to utilize kernel functions in various explain-by-example or data attribution tasks. In this work, we combine these two trends to analyze approximate empirical neural tangent kernels (eNTK) for data attribution. Approximation is critical for eNTK analysis due to the high computational cost to compute the eNTK. We define new approximate eNTK and perform novel analysis on how well the resulting kernel machine surrogate models correlate with the underlying neural network. We introduce two new random projection variants of approximate eNTK which allow users to tune the time and memory complexity of their calculation. We conclude that kernel machines using approximate neural tangent kernel as the kernel function are effective surrogate models, with the introduced trace NTK the most consistent performer. Open source software allowing users to efficiently calculate kernel functions in the PyTorch framework is available (https://github.com/pnnl/projection\_ntk).

Privacy-utility tradeoff remains as one of the fundamental issues of differentially private machine learning. This paper introduces a geometrically inspired kernel-based approach to mitigate the accuracy-loss issue in classification. In this approach, a representation of the affine hull of given data points is learned in Reproducing Kernel Hilbert Spaces (RKHS). This leads to a novel distance measure that hides privacy-sensitive information about individual data points and improves the privacy-utility tradeoff via significantly reducing the risk of membership inference attacks. The effectiveness of the approach is demonstrated through experiments on MNIST dataset, Freiburg groceries dataset, and a real biomedical dataset. It is verified that the approach remains computationally practical. The application of the approach to federated learning is considered and it is observed that the accuracy-loss due to data being distributed is either marginal or not significantly high.

Traffic prediction is essential for the progression of Intelligent Transportation Systems (ITS) and the vision of smart cities. While Spatial-Temporal Graph Neural Networks (STGNNs) have shown promise in this domain by leveraging Graph Neural Networks (GNNs) integrated with either RNNs or Transformers, they present challenges such as computational complexity, gradient issues, and resource-intensiveness. This paper addresses these challenges, advocating for three main solutions: a node-embedding approach, time series decomposition, and periodicity learning. We introduce STLinear, a minimalist model architecture designed for optimized efficiency and performance. Unlike traditional STGNNs, STlinear operates fully locally, avoiding inter-node data exchanges, and relies exclusively on linear layers, drastically cutting computational demands. Our empirical studies on real-world datasets confirm STLinear's prowess, matching or exceeding the accuracy of leading STGNNs, but with significantly reduced complexity and computation overhead (more than 95% reduction in MACs per epoch compared to state-of-the-art STGNN baseline published in 2023). In summary, STLinear emerges as a potent, efficient alternative to conventional STGNNs, with profound implications for the future of ITS and smart city initiatives.

Conventional neural architectures for sequential data present important limitations. Recurrent networks suffer from exploding and vanishing gradients, small effective memory horizons, and must be trained sequentially. Convolutional networks are unable to handle sequences of unknown size and their memory horizon must be defined a priori. In this work, we show that all these problems can be solved by formulating convolutional kernels in CNNs as continuous functions. The resulting Continuous Kernel Convolution (CKConv) allows us to model arbitrarily long sequences in a parallel manner, within a single operation, and without relying on any form of recurrence. We show that Continuous Kernel Convolutional Networks (CKCNNs) obtain state-of-the-art results in multiple datasets, e.g., permuted MNIST, and, thanks to their continuous nature, are able to handle non-uniformly sampled datasets and irregularly-sampled data natively. CKCNNs match or perform better than neural ODEs designed for these purposes in a faster and simpler manner.

Knowledge graph (KG) learning offers a powerful framework for generating new knowledge and making inferences. Training KG embedding can take a significantly long time, especially for larger datasets. Our analysis shows that the gradient computation of embedding is one of the dominant functions in the translation-based KG embedding training loop. We address this issue by replacing the core embedding computation with SpMM (Sparse-Dense Matrix Multiplication) kernels. This allows us to unify multiple scatter (and gather) operations as a single operation, reducing training time and memory usage. We create a general framework for training KG models using sparse kernels and implement four models, namely TransE, TransR, TransH, and TorusE. Our sparse implementations exhibit up to 5.3x speedup on the CPU and up to 4.2x speedup on the GPU with a significantly low GPU memory footprint. The speedups are consistent across large and small datasets for a given model. Our proposed sparse approach can be extended to accelerate other translation-based (such as TransC, TransM, etc.) and non-translational (such as DistMult, ComplEx, RotatE, etc.) models as well. An implementation of the SpTransX framework is publicly available as a Python package in https://github.com/HipGraph/SpTransX.

Generative models have shown great promise in generating 3D geometric systems, which is a fundamental problem in many natural science domains such as molecule and protein design. However, existing approaches only operate on static structures, neglecting the fact that physical systems are always dynamic in nature. In this work, we propose geometric trajectory diffusion models (GeoTDM), the first diffusion model for modeling the temporal distribution of 3D geometric trajectories. Modeling such distribution is challenging as it requires capturing both the complex spatial interactions with physical symmetries and temporal correspondence encapsulated in the dynamics. We theoretically justify that diffusion models with equivariant temporal kernels can lead to density with desired symmetry, and develop a novel transition kernel leveraging SE(3)-equivariant spatial convolution and temporal attention. Furthermore, to induce an expressive trajectory distribution for conditional generation, we introduce a generalized learnable geometric prior into the forward diffusion process to enhance temporal conditioning. We conduct extensive experiments on both unconditional and conditional generation in various scenarios, including physical simulation, molecular dynamics, and pedestrian motion. Empirical results on a wide suite of metrics demonstrate that GeoTDM can generate realistic geometric trajectories with significantly higher quality.

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

Spatio-temporal forecasting is essential for real-world applications such as traffic management and urban computing. Although recent methods have shown improved accuracy, they often fail to account for dynamic deviations between current inputs and historical patterns. These deviations contain critical signals that can significantly affect model performance. To fill this gap, we propose ST-SSDL, a Spatio-Temporal time series forecasting framework that incorporates a Self-Supervised Deviation Learning scheme to capture and utilize such deviations. ST-SSDL anchors each input to its historical average and discretizes the latent space using learnable prototypes that represent typical spatio-temporal patterns. Two auxiliary objectives are proposed to refine this structure: a contrastive loss that enhances inter-prototype discriminability and a deviation loss that regularizes the distance consistency between input representations and corresponding prototypes to quantify deviation. Optimized jointly with the forecasting objective, these components guide the model to organize its hidden space and improve generalization across diverse input conditions. Experiments on six benchmark datasets show that ST-SSDL consistently outperforms state-of-the-art baselines across multiple metrics. Visualizations further demonstrate its ability to adaptively respond to varying levels of deviation in complex spatio-temporal scenarios. Our code and datasets are available at https://github.com/Jimmy-7664/ST-SSDL.

Traffic forecasting has emerged as a core component of intelligent transportation systems. However, timely accurate traffic forecasting, especially long-term forecasting, still remains an open challenge due to the highly nonlinear and dynamic spatial-temporal dependencies of traffic flows. In this paper, we propose a novel paradigm of Spatial-Temporal Transformer Networks (STTNs) that leverages dynamical directed spatial dependencies and long-range temporal dependencies to improve the accuracy of long-term traffic forecasting. Specifically, we present a new variant of graph neural networks, named spatial transformer, by dynamically modeling directed spatial dependencies with self-attention mechanism to capture realtime traffic conditions as well as the directionality of traffic flows. Furthermore, different spatial dependency patterns can be jointly modeled with multi-heads attention mechanism to consider diverse relationships related to different factors (e.g. similarity, connectivity and covariance). On the other hand, the temporal transformer is utilized to model long-range bidirectional temporal dependencies across multiple time steps. Finally, they are composed as a block to jointly model the spatial-temporal dependencies for accurate traffic prediction. Compared to existing works, the proposed model enables fast and scalable training over a long range spatial-temporal dependencies. Experiment results demonstrate that the proposed model achieves competitive results compared with the state-of-the-arts, especially forecasting long-term traffic flows on real-world PeMS-Bay and PeMSD7(M) datasets.

User preferences follow a dynamic pattern over a day, e.g., at 8 am, a user might prefer to read news, while at 8 pm, they might prefer to watch movies. Time modeling aims to enable recommendation systems to perceive time changes to capture users' dynamic preferences over time, which is an important and challenging problem in recommendation systems. Especially, streaming recommendation systems in the industry, with only available samples of the current moment, present greater challenges for time modeling. There is still a lack of effective time modeling methods for streaming recommendation systems. In this paper, we propose an effective and universal method Interest Clock to perceive time information in recommendation systems. Interest Clock first encodes users' time-aware preferences into a clock (hour-level personalized features) and then uses Gaussian distribution to smooth and aggregate them into the final interest clock embedding according to the current time for the final prediction. By arming base models with Interest Clock, we conduct online A/B tests, obtaining +0.509% and +0.758% improvements on user active days and app duration respectively. Besides, the extended offline experiments show improvements as well. Interest Clock has been deployed on Douyin Music App.

Large-kernel convolutional neural networks (ConvNets) have recently received extensive research attention, but there are two unresolved and critical issues that demand further investigation. 1) The architectures of existing large-kernel ConvNets largely follow the design principles of conventional ConvNets or transformers, while the architectural design for large-kernel ConvNets remains under-addressed. 2) As transformers have dominated multiple modalities, it remains to be investigated whether ConvNets also have a strong universal perception ability in domains beyond vision. In this paper, we contribute from two aspects. 1) We propose four architectural guidelines for designing large-kernel ConvNets, the core of which is to exploit the essential characteristics of large kernels that distinguish them from small kernels - they can see wide without going deep. Following such guidelines, our proposed large-kernel ConvNet shows leading performance in image recognition. For example, our models achieve an ImageNet accuracy of 88.0%, ADE20K mIoU of 55.6%, and COCO box AP of 56.4%, demonstrating better performance and higher speed than a number of recently proposed powerful competitors. 2) We discover that large kernels are the key to unlocking the exceptional performance of ConvNets in domains where they were originally not proficient. With certain modality-related preprocessing approaches, the proposed model achieves state-of-the-art performance on time-series forecasting and audio recognition tasks even without modality-specific customization to the architecture. Code and all the models at https://github.com/AILab-CVC/UniRepLKNet.

Time-series data is critical across many scientific and industrial domains, including environmental analysis, agriculture, transportation, and finance. However, mining insights from this data typically requires deep domain expertise, a process that is both time-consuming and labor-intensive. In this paper, we propose Insight Miner, a large-scale multimodal model (LMM) designed to generate high-quality, comprehensive time-series descriptions enriched with domain-specific knowledge. To facilitate this, we introduce TS-InsightsAvailable at \href{https://huggingface.co/datasets/zhykoties/time-series-language-alignment{https://huggingface.co/datasets/zhykoties/time-series-language-alignment}.}, the first general-domain dataset for time series and language alignment. TS-Insights contains 100k time-series windows sampled from 20 forecasting datasets. We construct this dataset using a novel agentic workflow, where we use statistical tools to extract features from raw time series before synthesizing them into coherent trend descriptions with GPT-4. Following instruction tuning on TS-Insights, Insight Miner outperforms state-of-the-art multimodal models, such as LLaVA liu2023llava and GPT-4, in generating time-series descriptions and insights. Our findings suggest a promising direction for leveraging LMMs in time series analysis, and serve as a foundational step toward enabling LLMs to interpret time series as a native input modality.

Multivariate time series forecasting (MTSF) endeavors to predict future observations given historical data, playing a crucial role in time series data management systems. With advancements in large language models (LLMs), recent studies employ textual prompt tuning to infuse the knowledge of LLMs into MTSF. However, the deployment of LLMs often suffers from low efficiency during the inference phase. To address this problem, we introduce TimeKD, an efficient MTSF framework that leverages the calibrated language models and privileged knowledge distillation. TimeKD aims to generate high-quality future representations from the proposed cross-modality teacher model and cultivate an effective student model. The cross-modality teacher model adopts calibrated language models (CLMs) with ground truth prompts, motivated by the paradigm of Learning Under Privileged Information (LUPI). In addition, we design a subtractive cross attention (SCA) mechanism to refine these representations. To cultivate an effective student model, we propose an innovative privileged knowledge distillation (PKD) mechanism including correlation and feature distillation. PKD enables the student to replicate the teacher's behavior while minimizing their output discrepancy. Extensive experiments on real data offer insight into the effectiveness, efficiency, and scalability of the proposed TimeKD.

User profiling and region analysis are two tasks of significant commercial value. However, in practical applications, modeling different features typically involves four main steps: data preparation, data processing, model establishment, evaluation, and optimization. This process is time-consuming and labor-intensive. Repeating this workflow for each feature results in abundant development time for tasks and a reduced overall volume of task development. Indeed, human mobility data contains a wealth of information. Several successful cases suggest that conducting in-depth analysis of population movement data could potentially yield meaningful profiles about users and areas. Nonetheless, most related works have not thoroughly utilized the semantic information within human mobility data and trained on a fixed number of the regions. To tap into the rich information within population movement, based on the perspective that Regions Are Who walk them, we propose a large spatiotemporal model based on trajectories (RAW). It possesses the following characteristics: 1) Tailored for trajectory data, introducing a GPT-like structure with a parameter count of up to 1B; 2) Introducing a spatiotemporal fine-tuning module, interpreting trajectories as collection of users to derive arbitrary region embedding. This framework allows rapid task development based on the large spatiotemporal model. We conducted extensive experiments to validate the effectiveness of our proposed large spatiotemporal model. It's evident that our proposed method, relying solely on human mobility data without additional features, exhibits a certain level of relevance in user profiling and region analysis. Moreover, our model showcases promising predictive capabilities in trajectory generation tasks based on the current state, offering the potential for further innovative work utilizing this large spatiotemporal model.

Invariance and equivariance to geometrical transformations have proven to be very useful inductive biases when training (convolutional) neural network models, especially in the low-data regime. Much work has focused on the case where the symmetry group employed is compact or abelian, or both. Recent work has explored enlarging the class of transformations used to the case of Lie groups, principally through the use of their Lie algebra, as well as the group exponential and logarithm maps. The applicability of such methods to larger transformation groups is limited by the fact that depending on the group of interest G, the exponential map may not be surjective. Further limitations are encountered when G is neither compact nor abelian. Using the structure and geometry of Lie groups and their homogeneous spaces, we present a framework by which it is possible to work with such groups primarily focusing on the Lie groups G = GL^{+}(n, R) and G = SL(n, R), as well as their representation as affine transformations R^{n} rtimes G. Invariant integration as well as a global parametrization is realized by decomposing the `larger` groups into subgroups and submanifolds which can be handled individually. Under this framework, we show how convolution kernels can be parametrized to build models equivariant with respect to affine transformations. We evaluate the robustness and out-of-distribution generalisation capability of our model on the standard affine-invariant benchmark classification task, where we outperform all previous equivariant models as well as all Capsule Network proposals.

We present a novel approach for traffic forecasting in urban traffic scenarios using a combination of spectral graph analysis and deep learning. We predict both the low-level information (future trajectories) as well as the high-level information (road-agent behavior) from the extracted trajectory of each road-agent. Our formulation represents the proximity between the road agents using a weighted dynamic geometric graph (DGG). We use a two-stream graph-LSTM network to perform traffic forecasting using these weighted DGGs. The first stream predicts the spatial coordinates of road-agents, while the second stream predicts whether a road-agent is going to exhibit overspeeding, underspeeding, or neutral behavior by modeling spatial interactions between road-agents. Additionally, we propose a new regularization algorithm based on spectral clustering to reduce the error margin in long-term prediction (3-5 seconds) and improve the accuracy of the predicted trajectories. Moreover, we prove a theoretical upper bound on the regularized prediction error. We evaluate our approach on the Argoverse, Lyft, Apolloscape, and NGSIM datasets and highlight the benefits over prior trajectory prediction methods. In practice, our approach reduces the average prediction error by approximately 75% over prior algorithms and achieves a weighted average accuracy of 91.2% for behavior prediction. Additionally, our spectral regularization improves long-term prediction by up to 70%.

Recent research on time-series self-supervised models shows great promise in learning semantic representations. However, it has been limited to small-scale datasets, e.g., thousands of temporal sequences. In this work, we make key technical contributions that are tailored to the numerical properties of time-series data and allow the model to scale to large datasets, e.g., millions of temporal sequences. We adopt the Transformer architecture by first partitioning the input into non-overlapping windows. Each window is then characterized by its normalized shape and two scalar values denoting the mean and standard deviation within each window. To embed scalar values that may possess arbitrary numerical scales to high-dimensional vectors, we propose a numerically multi-scaled embedding module enumerating all possible scales for the scalar values. The model undergoes pretraining using the proposed numerically multi-scaled embedding with a simple contrastive objective on a large-scale dataset containing over a million sequences. We study its transfer performance on a number of univariate and multivariate classification benchmarks. Our method exhibits remarkable improvement against previous representation learning approaches and establishes the new state of the art, even compared with domain-specific non-learning-based methods.

Classification of time series data is an important task for many application domains. One of the best existing methods for this task, in terms of accuracy and computation time, is MiniROCKET. In this work, we extend this approach to provide better global temporal encodings using hyperdimensional computing (HDC) mechanisms. HDC (also known as Vector Symbolic Architectures, VSA) is a general method to explicitly represent and process information in high-dimensional vectors. It has previously been used successfully in combination with deep neural networks and other signal processing algorithms. We argue that the internal high-dimensional representation of MiniROCKET is well suited to be complemented by the algebra of HDC. This leads to a more general formulation, HDC-MiniROCKET, where the original algorithm is only a special case. We will discuss and demonstrate that HDC-MiniROCKET can systematically overcome catastrophic failures of MiniROCKET on simple synthetic datasets. These results are confirmed by experiments on the 128 datasets from the UCR time series classification benchmark. The extension with HDC can achieve considerably better results on datasets with high temporal dependence without increasing the computational effort for inference.

Standard infinite-width limits of neural networks sacrifice the ability for intermediate layers to learn representations from data. Recent work (A theory of representation learning gives a deep generalisation of kernel methods, Yang et al. 2023) modified the Neural Network Gaussian Process (NNGP) limit of Bayesian neural networks so that representation learning is retained. Furthermore, they found that applying this modified limit to a deep Gaussian process gives a practical learning algorithm which they dubbed the deep kernel machine (DKM). However, they only considered the simplest possible setting: regression in small, fully connected networks with e.g. 10 input features. Here, we introduce convolutional deep kernel machines. This required us to develop a novel inter-domain inducing point approximation, as well as introducing and experimentally assessing a number of techniques not previously seen in DKMs, including analogues to batch normalisation, different likelihoods, and different types of top-layer. The resulting model trains in roughly 77 GPU hours, achieving around 99% test accuracy on MNIST, 72% on CIFAR-100, and 92.7% on CIFAR-10, which is SOTA for kernel methods.

State space models (SSMs) have high performance on long sequence modeling but require sophisticated initialization techniques and specialized implementations for high quality and runtime performance. We study whether a simple alternative can match SSMs in performance and efficiency: directly learning long convolutions over the sequence. We find that a key requirement to achieving high performance is keeping the convolution kernels smooth. We find that simple interventions--such as squashing the kernel weights--result in smooth kernels and recover SSM performance on a range of tasks including the long range arena, image classification, language modeling, and brain data modeling. Next, we develop FlashButterfly, an IO-aware algorithm to improve the runtime performance of long convolutions. FlashButterfly appeals to classic Butterfly decompositions of the convolution to reduce GPU memory IO and increase FLOP utilization. FlashButterfly speeds up convolutions by 2.2times, and allows us to train on Path256, a challenging task with sequence length 64K, where we set state-of-the-art by 29.1 points while training 7.2times faster than prior work. Lastly, we introduce an extension to FlashButterfly that learns the coefficients of the Butterfly decomposition, increasing expressivity without increasing runtime. Using this extension, we outperform a Transformer on WikiText103 by 0.2 PPL with 30% fewer parameters.

Multivariate time series data typically comprises two distinct modalities: variable semantics and sampled numerical observations. Traditional time series models treat variables as anonymous statistical signals, overlooking the rich semantic information embedded in variable names and data descriptions. However, these textual descriptors often encode critical domain knowledge that is essential for robust and interpretable modeling. Here we present TimeMKG, a multimodal causal reasoning framework that elevates time series modeling from low-level signal processing to knowledge informed inference. TimeMKG employs large language models to interpret variable semantics and constructs structured Multivariate Knowledge Graphs that capture inter-variable relationships. A dual-modality encoder separately models the semantic prompts, generated from knowledge graph triplets, and the statistical patterns from historical time series. Cross-modality attention aligns and fuses these representations at the variable level, injecting causal priors into downstream tasks such as forecasting and classification, providing explicit and interpretable priors to guide model reasoning. The experiment in diverse datasets demonstrates that incorporating variable-level knowledge significantly improves both predictive performance and generalization.

Predicting the motion of multiple traffic participants has always been one of the most challenging tasks in autonomous driving. The recently proposed occupancy flow field prediction method has shown to be a more effective and scalable representation compared to general trajectory prediction methods. However, in complex multi-agent traffic scenarios, it remains difficult to model the interactions among various factors and the dependencies among prediction outputs at different time steps. In view of this, we propose a transformer-based hierarchical feature guided network (HGNET), which can efficiently extract features of agents and map information from visual and vectorized inputs, modeling multimodal interaction relationships. Second, we design the Feature-Guided Attention (FGAT) module to leverage the potential guiding effects between different prediction targets, thereby improving prediction accuracy. Additionally, to enhance the temporal consistency and causal relationships of the predictions, we propose a Time Series Memory framework to learn the conditional distribution models of the prediction outputs at future time steps from multivariate time series. The results demonstrate that our model exhibits competitive performance, which ranks 3rd in the 2024 Waymo Occupancy and Flow Prediction Challenge.

This research presents a comprehensive approach to predicting the duration of traffic incidents and classifying them as short-term or long-term across the Sydney Metropolitan Area. Leveraging a dataset that encompasses detailed records of traffic incidents, road network characteristics, and socio-economic indicators, we train and evaluate a variety of advanced machine learning models including Gradient Boosted Decision Trees (GBDT), Random Forest, LightGBM, and XGBoost. The models are assessed using Root Mean Square Error (RMSE) for regression tasks and F1 score for classification tasks. Our experimental results demonstrate that XGBoost and LightGBM outperform conventional models with XGBoost achieving the lowest RMSE of 33.7 for predicting incident duration and highest classification F1 score of 0.62 for a 30-minute duration threshold. For classification, the 30-minute threshold balances performance with 70.84% short-term duration classification accuracy and 62.72% long-term duration classification accuracy. Feature importance analysis, employing both tree split counts and SHAP values, identifies the number of affected lanes, traffic volume, and types of primary and secondary vehicles as the most influential features. The proposed methodology not only achieves high predictive accuracy but also provides stakeholders with vital insights into factors contributing to incident durations. These insights enable more informed decision-making for traffic management and response strategies. The code is available by the link: https://github.com/Future-Mobility-Lab/SydneyIncidents

The existing definitions of graph convolution, either from spatial or spectral perspectives, are inflexible and not unified. Defining a general convolution operator in the graph domain is challenging due to the lack of canonical coordinates, the presence of irregular structures, and the properties of graph symmetries. In this work, we propose a novel and general graph convolution framework by parameterizing the kernels as continuous functions of pseudo-coordinates derived via graph positional encoding. We name this Continuous Kernel Graph Convolution (CKGConv). Theoretically, we demonstrate that CKGConv is flexible and expressive. CKGConv encompasses many existing graph convolutions, and exhibits a stronger expressiveness, as powerful as graph transformers in terms of distinguishing non-isomorphic graphs. Empirically, we show that CKGConv-based Networks outperform existing graph convolutional networks and perform comparably to the best graph transformers across a variety of graph datasets. The code and models are publicly available at https://github.com/networkslab/CKGConv.

Spatiotemporal forecasting techniques are significant for various domains such as transportation, energy, and weather. Accurate prediction of spatiotemporal series remains challenging due to the complex spatiotemporal heterogeneity. In particular, current end-to-end models are limited by input length and thus often fall into spatiotemporal mirage, i.e., similar input time series followed by dissimilar future values and vice versa. To address these problems, we propose a novel self-supervised pre-training framework Spatial-Temporal-Decoupled Masked Pre-training (STD-MAE) that employs two decoupled masked autoencoders to reconstruct spatiotemporal series along the spatial and temporal dimensions. Rich-context representations learned through such reconstruction could be seamlessly integrated by downstream predictors with arbitrary architectures to augment their performances. A series of quantitative and qualitative evaluations on six widely used benchmarks (PEMS03, PEMS04, PEMS07, PEMS08, METR-LA, and PEMS-BAY) are conducted to validate the state-of-the-art performance of STD-MAE. Codes are available at https://github.com/Jimmy-7664/STD-MAE.

Neighborhood attention reduces the cost of self attention by restricting each token's attention span to its nearest neighbors. This restriction, parameterized by a window size and dilation factor, draws a spectrum of possible attention patterns between linear projection and self attention. Neighborhood attention, and more generally sliding window attention patterns, have long been bounded by infrastructure, particularly in higher-rank spaces (2-D and 3-D), calling for the development of custom kernels, which have been limited in either functionality, or performance, if not both. In this work, we first show that neighborhood attention can be represented as a batched GEMM problem, similar to standard attention, and implement it for 1-D and 2-D neighborhood attention. These kernels on average provide 895% and 272% improvement in full precision latency compared to existing naive kernels for 1-D and 2-D neighborhood attention respectively. We find certain inherent inefficiencies in all unfused neighborhood attention kernels that bound their performance and lower-precision scalability. We also developed fused neighborhood attention; an adaptation of fused dot-product attention kernels that allow fine-grained control over attention across different spatial axes. Known for reducing the quadratic time complexity of self attention to a linear complexity, neighborhood attention can now enjoy a reduced and constant memory footprint, and record-breaking half precision latency. We observe that our fused kernels successfully circumvent some of the unavoidable inefficiencies in unfused implementations. While our unfused GEMM-based kernels only improve half precision performance compared to naive kernels by an average of 496% and 113% in 1-D and 2-D problems respectively, our fused kernels improve naive kernels by an average of 1607% and 581% in 1-D and 2-D problems respectively.

A primary cost driver for training large models is wall-clock training time. We show that popular time estimates based on FLOPs are poor estimates, and construct a more accurate proxy based on memory copies. We show that with some simple accounting, we can estimate the training speed of a transformer model from its hyperparameters. Combined with a scaling law curve like Chinchilla, this lets us estimate the final loss of the model. We fit our estimate to real data with a linear regression, and apply the result to rewrite Chinchilla in terms of a model's estimated training time as opposed to the amount of training data. This gives an expression for the loss in terms of the model's hyperparameters alone. We show that this expression is accurate across a wide range of model hyperparameter values, enabling us to analytically make architectural decisions and train models more efficiently.

We here propose a machine learning approach for monitoring particle detectors in real-time. The goal is to assess the compatibility of incoming experimental data with a reference dataset, characterising the data behaviour under normal circumstances, via a likelihood-ratio hypothesis test. The model is based on a modern implementation of kernel methods, nonparametric algorithms that can learn any continuous function given enough data. The resulting approach is efficient and agnostic to the type of anomaly that may be present in the data. Our study demonstrates the effectiveness of this strategy on multivariate data from drift tube chamber muon detectors.

Inspired by the long-range modeling ability of ViTs, large-kernel convolutions are widely studied and adopted recently to enlarge the receptive field and improve model performance, like the remarkable work ConvNeXt which employs 7x7 depthwise convolution. Although such depthwise operator only consumes a few FLOPs, it largely harms the model efficiency on powerful computing devices due to the high memory access costs. For example, ConvNeXt-T has similar FLOPs with ResNet-50 but only achieves 60% throughputs when trained on A100 GPUs with full precision. Although reducing the kernel size of ConvNeXt can improve speed, it results in significant performance degradation. It is still unclear how to speed up large-kernel-based CNN models while preserving their performance. To tackle this issue, inspired by Inceptions, we propose to decompose large-kernel depthwise convolution into four parallel branches along channel dimension, i.e. small square kernel, two orthogonal band kernels, and an identity mapping. With this new Inception depthwise convolution, we build a series of networks, namely IncepitonNeXt, which not only enjoy high throughputs but also maintain competitive performance. For instance, InceptionNeXt-T achieves 1.6x higher training throughputs than ConvNeX-T, as well as attains 0.2% top-1 accuracy improvement on ImageNet-1K. We anticipate InceptionNeXt can serve as an economical baseline for future architecture design to reduce carbon footprint. Code is available at https://github.com/sail-sg/inceptionnext.

Efficient GPU kernels are crucial for building performant machine learning architectures, but writing them is a time-consuming challenge that requires significant expertise; therefore, we explore using language models (LMs) to automate kernel generation. We introduce KernelBench, an open-source framework for evaluating LMs' ability to write fast and correct kernels on a suite of 250 carefully selected PyTorch ML workloads. KernelBench represents a real-world engineering environment and making progress on the introduced benchmark directly translates to faster practical kernels. We introduce a new evaluation metric fast_p, which measures the percentage of generated kernels that are functionally correct and offer a speedup greater than an adjustable threshold p over baseline. Our experiments across various state-of-the-art models and test-time methods show that frontier reasoning models perform the best out of the box but still fall short overall, matching the PyTorch baseline in less than 20% of the cases. While we show that results can improve by leveraging execution and profiling feedback during iterative refinement, KernelBench remains a challenging benchmark, with its difficulty increasing as we raise speedup threshold p.

We introduce in this paper the mechanism of graph random features (GRFs). GRFs can be used to construct unbiased randomized estimators of several important kernels defined on graphs' nodes, in particular the regularized Laplacian kernel. As regular RFs for non-graph kernels, they provide means to scale up kernel methods defined on graphs to larger networks. Importantly, they give substantial computational gains also for smaller graphs, while applied in downstream applications. Consequently, GRFs address the notoriously difficult problem of cubic (in the number of the nodes of the graph) time complexity of graph kernels algorithms. We provide a detailed theoretical analysis of GRFs and an extensive empirical evaluation: from speed tests, through Frobenius relative error analysis to kmeans graph-clustering with graph kernels. We show that the computation of GRFs admits an embarrassingly simple distributed algorithm that can be applied if the graph under consideration needs to be split across several machines. We also introduce a (still unbiased) quasi Monte Carlo variant of GRFs, q-GRFs, relying on the so-called reinforced random walks, that might be used to optimize the variance of GRFs. As a byproduct, we obtain a novel approach to solve certain classes of linear equations with positive and symmetric matrices.

Kernel online convex optimization (KOCO) is a framework combining the expressiveness of non-parametric kernel models with the regret guarantees of online learning. First-order KOCO methods such as functional gradient descent require only O(t) time and space per iteration, and, when the only information on the losses is their convexity, achieve a minimax optimal O(T) regret. Nonetheless, many common losses in kernel problems, such as squared loss, logistic loss, and squared hinge loss posses stronger curvature that can be exploited. In this case, second-order KOCO methods achieve O(log(Det(K))) regret, which we show scales as O(d_{eff}log T), where d_{eff} is the effective dimension of the problem and is usually much smaller than O(T). The main drawback of second-order methods is their much higher O(t^2) space and time complexity. In this paper, we introduce kernel online Newton step (KONS), a new second-order KOCO method that also achieves O(d_{eff}log T) regret. To address the computational complexity of second-order methods, we introduce a new matrix sketching algorithm for the kernel matrix K_t, and show that for a chosen parameter γleq 1 our Sketched-KONS reduces the space and time complexity by a factor of γ^2 to O(t^2γ^2) space and time per iteration, while incurring only 1/γ times more regret.

At initialization, artificial neural networks (ANNs) are equivalent to Gaussian processes in the infinite-width limit, thus connecting them to kernel methods. We prove that the evolution of an ANN during training can also be described by a kernel: during gradient descent on the parameters of an ANN, the network function f_theta (which maps input vectors to output vectors) follows the kernel gradient of the functional cost (which is convex, in contrast to the parameter cost) w.r.t. a new kernel: the Neural Tangent Kernel (NTK). This kernel is central to describe the generalization features of ANNs. While the NTK is random at initialization and varies during training, in the infinite-width limit it converges to an explicit limiting kernel and it stays constant during training. This makes it possible to study the training of ANNs in function space instead of parameter space. Convergence of the training can then be related to the positive-definiteness of the limiting NTK. We prove the positive-definiteness of the limiting NTK when the data is supported on the sphere and the non-linearity is non-polynomial. We then focus on the setting of least-squares regression and show that in the infinite-width limit, the network function f_theta follows a linear differential equation during training. The convergence is fastest along the largest kernel principal components of the input data with respect to the NTK, hence suggesting a theoretical motivation for early stopping. Finally we study the NTK numerically, observe its behavior for wide networks, and compare it to the infinite-width limit.

comma.ai presents comma2k19, a dataset of over 33 hours of commute in California's 280 highway. This means 2019 segments, 1 minute long each, on a 20km section of highway driving between California's San Jose and San Francisco. The dataset was collected using comma EONs that have sensors similar to those of any modern smartphone including a road-facing camera, phone GPS, thermometers and a 9-axis IMU. Additionally, the EON captures raw GNSS measurements and all CAN data sent by the car with a comma grey panda. Laika, an open-source GNSS processing library, is also introduced here. Laika produces 40% more accurate positions than the GNSS module used to collect the raw data. This dataset includes pose (position + orientation) estimates in a global reference frame of the recording camera. These poses were computed with a tightly coupled INS/GNSS/Vision optimizer that relies on data processed by Laika. comma2k19 is ideal for development and validation of tightly coupled GNSS algorithms and mapping algorithms that work with commodity sensors.