Machine Learning (cs.LG)

Abstract: Efficient differential equation solvers have significantly reduced the sampling time of diffusion models (DMs) while retaining high sampling quality. Among these solvers, exponential integrators (EI) have gained prominence by demonstrating state-of-the-art performance. However, existing high-order EI-based sampling algorithms rely on degenerate EI solvers, resulting in inferior error bounds and reduced accuracy in contrast to the theoretically anticipated results under optimal settings. This situation makes the sampling quality extremely vulnerable to seemingly innocuous design choices such as timestep schedules. For example, an inefficient timestep scheduler might necessitate twice the number of steps to achieve a quality comparable to that obtained through carefully optimized timesteps. To address this issue, we reevaluate the design of high-order differential solvers for DMs. Through a thorough order analysis, we reveal that the degeneration of existing high-order EI solvers can be attributed to the absence of essential order conditions. By reformulating the differential equations in DMs and capitalizing on the theory of exponential integrators, we propose refined EI solvers that fulfill all the order conditions, which we designate as Refined Exponential Solver (RES). Utilizing these improved solvers, RES exhibits more favorable error bounds theoretically and achieves superior sampling efficiency and stability in practical applications. For instance, a simple switch from the single-step DPM-Solver++ to our order-satisfied RES solver when Number of Function Evaluations (NFE) $=9$, results in a reduction of numerical defects by $25.2\%$ and FID improvement of $25.4\%$ (16.77 vs 12.51) on a pre-trained ImageNet diffusion model.

Abstract: The crystal diffusion variational autoencoder (CDVAE) is a machine learning model that leverages score matching to generate realistic crystal structures that preserve crystal symmetry. In this study, we leverage novel diffusion probabilistic (DP) models to denoise atomic coordinates rather than adopting the standard score matching approach in CDVAE. Our proposed DP-CDVAE model can reconstruct and generate crystal structures whose qualities are statistically comparable to those of the original CDVAE. Furthermore, notably, when comparing the carbon structures generated by the DP-CDVAE model with relaxed structures obtained from density functional theory calculations, we find that the DP-CDVAE generated structures are remarkably closer to their respective ground states. The energy differences between these structures and the true ground states are, on average, 68.1 meV/atom lower than those generated by the original CDVAE. This significant improvement in the energy accuracy highlights the effectiveness of the DP-CDVAE model in generating crystal structures that better represent their ground-state configurations.

Abstract: Time series remains one of the most challenging modalities in machine learning research. The out-of-distribution (OOD) detection and generalization on time series tend to suffer due to its non-stationary property, i.e., the distribution changes over time. The dynamic distributions inside time series pose great challenges to existing algorithms to identify invariant distributions since they mainly focus on the scenario where the domain information is given as prior knowledge. In this paper, we attempt to exploit subdomains within a whole dataset to counteract issues induced by non-stationary for generalized representation learning. We propose DIVERSIFY, a general framework, for OOD detection and generalization on dynamic distributions of time series. DIVERSIFY takes an iterative process: it first obtains the "worst-case" latent distribution scenario via adversarial training, then reduces the gap between these latent distributions. We implement DIVERSIFY via combining existing OOD detection methods according to either extracted features or outputs of models for detection while we also directly utilize outputs for classification. In addition, theoretical insights illustrate that DIVERSIFY is theoretically supported. Extensive experiments are conducted on seven datasets with different OOD settings across gesture recognition, speech commands recognition, wearable stress and affect detection, and sensor-based human activity recognition. Qualitative and quantitative results demonstrate that DIVERSIFY learns more generalized features and significantly outperforms other baselines.

Abstract: Empirical risk minimization (ERM) is a fundamental machine learning paradigm. However, its generalization ability is limited in various tasks. In this paper, we devise Dummy Risk Minimization (DuRM), a frustratingly easy and general technique to improve the generalization of ERM. DuRM is extremely simple to implement: just enlarging the dimension of the output logits and then optimizing using standard gradient descent. Moreover, we validate the efficacy of DuRM on both theoretical and empirical analysis. Theoretically, we show that DuRM derives greater variance of the gradient, which facilitates model generalization by observing better flat local minima. Empirically, we conduct evaluations of DuRM across different datasets, modalities, and network architectures on diverse tasks, including conventional classification, semantic segmentation, out-of-distribution generalization, adverserial training, and long-tailed recognition. Results demonstrate that DuRM could consistently improve the performance under all tasks with an almost free lunch manner. Furthermore, we show that DuRM is compatible with existing generalization techniques and we discuss possible limitations. We hope that DuRM could trigger new interest in the fundamental research on risk minimization.

Abstract: Graph classification is a crucial task in many real-world multimedia applications, where graphs can represent various multimedia data types such as images, videos, and social networks. Previous efforts have applied graph neural networks (GNNs) in balanced situations where the class distribution is balanced. However, real-world data typically exhibit long-tailed class distributions, resulting in a bias towards the head classes when using GNNs and limited generalization ability over the tail classes. Recent approaches mainly focus on re-balancing different classes during model training, which fails to explicitly introduce new knowledge and sacrifices the performance of the head classes. To address these drawbacks, we propose a novel framework called Retrieval Augmented Hybrid Network (RAHNet) to jointly learn a robust feature extractor and an unbiased classifier in a decoupled manner. In the feature extractor training stage, we develop a graph retrieval module to search for relevant graphs that directly enrich the intra-class diversity for the tail classes. Moreover, we innovatively optimize a category-centered supervised contrastive loss to obtain discriminative representations, which is more suitable for long-tailed scenarios. In the classifier fine-tuning stage, we balance the classifier weights with two weight regularization techniques, i.e., Max-norm and weight decay. Experiments on various popular benchmarks verify the superiority of the proposed method against state-of-the-art approaches.

Abstract: Graph neural networks have been shown to be very effective in utilizing pairwise relationships across samples. Recently, there have been several successful proposals to generalize graph neural networks to hypergraph neural networks to exploit more complex relationships. In particular, the hypergraph collaborative networks yield superior results compared to other hypergraph neural networks for various semi-supervised learning tasks. The collaborative network can provide high quality vertex embeddings and hyperedge embeddings together by formulating them as a joint optimization problem and by using their consistency in reconstructing the given hypergraph. In this paper, we aim to establish the algorithmic stability of the core layer of the collaborative network and provide generalization guarantees. The analysis sheds light on the design of hypergraph filters in collaborative networks, for instance, how the data and hypergraph filters should be scaled to achieve uniform stability of the learning process. Some experimental results on real-world datasets are presented to illustrate the theory.

Abstract: Quantization has emerged as an essential technique for deploying deep neural networks (DNNs) on devices with limited resources. However, quantized models exhibit vulnerabilities when exposed to various noises in real-world applications. Despite the importance of evaluating the impact of quantization on robustness, existing research on this topic is limited and often disregards established principles of robustness evaluation, resulting in incomplete and inconclusive findings. To address this gap, we thoroughly evaluated the robustness of quantized models against various noises (adversarial attacks, natural corruptions, and systematic noises) on ImageNet. The comprehensive evaluation results empirically provide valuable insights into the robustness of quantized models in various scenarios, for example: (1) quantized models exhibit higher adversarial robustness than their floating-point counterparts, but are more vulnerable to natural corruptions and systematic noises; (2) in general, increasing the quantization bit-width results in a decrease in adversarial robustness, an increase in natural robustness, and an increase in systematic robustness; (3) among corruption methods, \textit{impulse noise} and \textit{glass blur} are the most harmful to quantized models, while \textit{brightness} has the least impact; (4) among systematic noises, the \textit{nearest neighbor interpolation} has the highest impact, while bilinear interpolation, cubic interpolation, and area interpolation are the three least harmful. Our research contributes to advancing the robust quantization of models and their deployment in real-world scenarios.

Abstract: We introduce a novel semi-supervised Graph Counterfactual Explainer (GCE) methodology, Dynamic GRAph Counterfactual Explainer (DyGRACE). It leverages initial knowledge about the data distribution to search for valid counterfactuals while avoiding using information from potentially outdated decision functions in subsequent time steps. Employing two graph autoencoders (GAEs), DyGRACE learns the representation of each class in a binary classification scenario. The GAEs minimise the reconstruction error between the original graph and its learned representation during training. The method involves (i) optimising a parametric density function (implemented as a logistic regression function) to identify counterfactuals by maximising the factual autoencoder's reconstruction error, (ii) minimising the counterfactual autoencoder's error, and (iii) maximising the similarity between the factual and counterfactual graphs. This semi-supervised approach is independent of an underlying black-box oracle. A logistic regression model is trained on a set of graph pairs to learn weights that aid in finding counterfactuals. At inference, for each unseen graph, the logistic regressor identifies the best counterfactual candidate using these learned weights, while the GAEs can be iteratively updated to represent the continual adaptation of the learned graph representation over iterations. DyGRACE is quite effective and can act as a drift detector, identifying distributional drift based on differences in reconstruction errors between iterations. It avoids reliance on the oracle's predictions in successive iterations, thereby increasing the efficiency of counterfactual discovery. DyGRACE, with its capacity for contrastive learning and drift detection, will offer new avenues for semi-supervised learning and explanation generation.

Abstract: In the marked temporal point processes (MTPP), a core problem is to parameterize the conditional joint PDF (probability distribution function) $p^*(m,t)$ for inter-event time $t$ and mark $m$, conditioned on the history. The majority of existing studies predefine intensity functions. Their utility is challenged by specifying the intensity function's proper form, which is critical to balance expressiveness and processing efficiency. Recently, there are studies moving away from predefining the intensity function -- one models $p^*(t)$ and $p^*(m)$ separately, while the other focuses on temporal point processes (TPPs), which do not consider marks. This study aims to develop high-fidelity $p^*(m,t)$ for discrete events where the event marks are either categorical or numeric in a multi-dimensional continuous space. We propose a solution framework IFIB (\underline{I}ntensity-\underline{f}ree \underline{I}ntegral-\underline{b}ased process) that models conditional joint PDF $p^*(m,t)$ directly without intensity functions. It remarkably simplifies the process to compel the essential mathematical restrictions. We show the desired properties of IFIB and the superior experimental results of IFIB on real-world and synthetic datasets. The code is available at \url{https://github.com/StepinSilence/IFIB}.

Abstract: Traffic signals play an important role in transportation by enabling traffic flow management, and ensuring safety at intersections. In addition, knowing the traffic signal phase and timing data can allow optimal vehicle routing for time and energy efficiency, eco-driving, and the accurate simulation of signalized road networks. In this paper, we present a machine learning (ML) method for estimating traffic signal timing information from vehicle probe data. To the authors best knowledge, very few works have presented ML techniques for determining traffic signal timing parameters from vehicle probe data. In this work, we develop an Extreme Gradient Boosting (XGBoost) model to estimate signal cycle lengths and a neural network model to determine the corresponding red times per phase from probe data. The green times are then be derived from the cycle length and red times. Our results show an error of less than 0.56 sec for cycle length, and red times predictions within 7.2 sec error on average.

Abstract: Survival analysis is a fundamental tool in medicine, modeling the time until an event of interest occurs in a population. However, in real-world applications, survival data are often incomplete, censored, distributed, and confidential, especially in healthcare settings where privacy is critical. The scarcity of data can severely limit the scalability of survival models to distributed applications that rely on large data pools. Federated learning is a promising technique that enables machine learning models to be trained on multiple datasets without compromising user privacy, making it particularly well-suited for addressing the challenges of survival data and large-scale survival applications. Despite significant developments in federated learning for classification and regression, many directions remain unexplored in the context of survival analysis. In this work, we propose an extension of the Federated Survival Forest algorithm, called FedSurF++. This federated ensemble method constructs random survival forests in heterogeneous federations. Specifically, we investigate several new tree sampling methods from client forests and compare the results with state-of-the-art survival models based on neural networks. The key advantage of FedSurF++ is its ability to achieve comparable performance to existing methods while requiring only a single communication round to complete. The extensive empirical investigation results in a significant improvement from the algorithmic and privacy preservation perspectives, making the original FedSurF algorithm more efficient, robust, and private. We also present results on two real-world datasets demonstrating the success of FedSurF++ in real-world healthcare studies. Our results underscore the potential of FedSurF++ to improve the scalability and effectiveness of survival analysis in distributed settings while preserving user privacy.

Abstract: We present an efficient reinforcement learning algorithm that learns the optimal admission control policy in a partially observable queueing network. Specifically, only the arrival and departure times from the network are observable, and optimality refers to the average holding/rejection cost in infinite horizon. While reinforcement learning in Partially Observable Markov Decision Processes (POMDP) is prohibitively expensive in general, we show that our algorithm has a regret that only depends sub-linearly on the maximal number of jobs in the network, $S$. In particular, in contrast with existing regret analyses, our regret bound does not depend on the diameter of the underlying Markov Decision Process (MDP), which in most queueing systems is at least exponential in $S$. The novelty of our approach is to leverage Norton's equivalent theorem for closed product-form queueing networks and an efficient reinforcement learning algorithm for MDPs with the structure of birth-and-death processes.

Abstract: Graph-based kNN algorithms have garnered widespread popularity for machine learning tasks, due to their simplicity and effectiveness. However, the conventional kNN graph's reliance on a fixed value of k can hinder its performance, especially in scenarios involving complex data distributions. Moreover, like other classification models, the presence of ambiguous samples along decision boundaries often presents a challenge, as they are more prone to incorrect classification. To address these issues, we propose the Preferential Attached k-Nearest Neighbors Graph (paNNG), which combines adaptive kNN with distribution-based graph construction. By incorporating distribution information, paNNG can significantly improve performance for ambiguous samples by "pulling" them towards their original classes and hence enable enhanced overall accuracy and generalization capability. Through rigorous evaluations on diverse benchmark datasets, paNNG outperforms state-of-the-art algorithms, showcasing its adaptability and efficacy across various real-world scenarios.

Abstract: One predominant challenge in additive manufacturing (AM) is to achieve specific material properties by manipulating manufacturing process parameters during the runtime. Such manipulation tends to increase the computational load imposed on existing simulation tools employed in AM. The goal of the present work is to construct a fast and accurate reduced-order model (ROM) for an AM model developed within the Multiphysics Object-Oriented Simulation Environment (MOOSE) framework, ultimately reducing the time/cost of AM control and optimization processes. Our adoption of the operator learning (OL) approach enabled us to learn a family of differential equations produced by altering process variables in the laser's Gaussian point heat source. More specifically, we used the Fourier neural operator (FNO) and deep operator network (DeepONet) to develop ROMs for time-dependent responses. Furthermore, we benchmarked the performance of these OL methods against a conventional deep neural network (DNN)-based ROM. Ultimately, we found that OL methods offer comparable performance and, in terms of accuracy and generalizability, even outperform DNN at predicting scalar model responses. The DNN-based ROM afforded the fastest training time. Furthermore, all the ROMs were faster than the original MOOSE model yet still provided accurate predictions. FNO had a smaller mean prediction error than DeepONet, with a larger variance for time-dependent responses. Unlike DNN, both FNO and DeepONet were able to simulate time series data without the need for dimensionality reduction techniques. The present work can help facilitate the AM optimization process by enabling faster execution of simulation tools while still preserving evaluation accuracy.

Abstract: Federated learning enables collaborative training of machine learning models by keeping the raw data of the involved workers private. One of its main objectives is to improve the models' privacy, security, and scalability. Vertical Federated Learning (VFL) offers an efficient cross-silo setting where a few parties collaboratively train a model without sharing the same features. In such a scenario, classification labels are commonly considered sensitive information held exclusively by one (active) party, while other (passive) parties use only their local information. Recent works have uncovered important flaws of VFL, leading to possible label inference attacks under the assumption that the attacker has some, even limited, background knowledge on the relation between labels and data. In this work, we are the first (to the best of our knowledge) to investigate label inference attacks on VFL using a zero-background knowledge strategy. To concretely formulate our proposal, we focus on Graph Neural Networks (GNNs) as a target model for the underlying VFL. In particular, we refer to node classification tasks, which are widely studied, and GNNs have shown promising results. Our proposed attack, BlindSage, provides impressive results in the experiments, achieving nearly 100% accuracy in most cases. Even when the attacker has no information about the used architecture or the number of classes, the accuracy remained above 85% in most instances. Finally, we observe that well-known defenses cannot mitigate our attack without affecting the model's performance on the main classification task.