pwc-archive/papers-with-abstracts huggingface dataset:
Online Importance Sampling for Stochastic Gradient Optimization
Authors: Corentin Salaün, Xingchang Huang, Iliyan Georgiev, Niloy J. Mitra, Gurprit Singh
Date: 2023-11-24 00:00:00
Tasks: Computational Efficiency

Machine learning optimization often depends on stochastic gradient descent, where the precision of gradient estimation is vital for model performance. Gradients are calculated from mini-batches formed by uniformly selecting data samples from the training dataset. However, not all data samples contribute equally to gradient estimation. To address this, various importance sampling strategies have been developed to prioritize more significant samples. Despite these advancements, all current importance sampling methods encounter challenges related to computational efficiency and seamless integration into practical machine learning pipelines. In this work, we propose a practical algorithm that efficiently computes data importance on-the-fly during training, eliminating the need for dataset preprocessing. We also introduce a novel metric based on the derivative of the loss w.r.t. the network output, designed for mini-batch importance sampling. Our metric prioritizes influential data points, thereby enhancing gradient estimation accuracy. We demonstrate the effectiveness of our approach across various applications. We first perform classification and regression tasks to demonstrate improvements in accuracy. Then, we show how our approach can also be used for online data pruning by identifying and discarding data samples that contribute minimally towards the training loss. This significantly reduce training time with negligible loss in the accuracy of the model.
Finite Volume Features, Global Geometry Representations, and Residual Training for Deep Learning-based CFD Simulation
Authors: Loh Sher En Jessica, Naheed Anjum Arafat, Wei Xian Lim, Wai Lee Chan, Adams Wai Kin Kong
Date: 2023-11-24 00:00:00
Tasks: Graph Neural Network

Computational fluid dynamics (CFD) simulation is an irreplaceable modelling step in many engineering designs, but it is often computationally expensive. Some graph neural network (GNN)-based CFD methods have been proposed. However, the current methods inherit the weakness of traditional numerical simulators, as well as ignore the cell characteristics in the mesh used in the finite volume method, a common method in practical CFD applications. Specifically, the input nodes in these GNN methods have very limited information about any object immersed in the simulation domain and its surrounding environment. Also, the cell characteristics of the mesh such as cell volume, face surface area, and face centroid are not included in the message-passing operations in the GNN methods. To address these weaknesses, this work proposes two novel geometric representations: Shortest Vector (SV) and Directional Integrated Distance (DID). Extracted from the mesh, the SV and DID provide global geometry perspective to each input node, thus removing the need to collect this information through message-passing. This work also introduces the use of Finite Volume Features (FVF) in the graph convolutions as node and edge attributes, enabling its message-passing operations to adjust to different nodes. Finally, this work is the first to demonstrate how residual training, with the availability of low-resolution data, can be adopted to improve the flow field prediction accuracy. Experimental results on two datasets with five different state-of-the-art GNN methods for CFD indicate that SV, DID, FVF and residual training can effectively reduce the predictive error of current GNN-based methods by as much as 41%.
Disentangling the Spectral Properties of the Hodge Laplacian: Not All Small Eigenvalues Are Equal
Authors: Vincent P. Grande, Michael T. Schaub
Date: 2023-11-24 00:00:00
Tasks: All, Clustering, Graph Classification

The rich spectral information of the graph Laplacian has been instrumental in graph theory, machine learning, and graph signal processing for applications such as graph classification, clustering, or eigenmode analysis. Recently, the Hodge Laplacian has come into focus as a generalisation of the ordinary Laplacian for higher-order graph models such as simplicial and cellular complexes. Akin to the traditional analysis of graph Laplacians, many authors analyse the smallest eigenvalues of the Hodge Laplacian, which are connected to important topological properties such as homology. However, small eigenvalues of the Hodge Laplacian can carry different information depending on whether they are related to curl or gradient eigenmodes, and thus may not be comparable. We therefore introduce the notion of persistent eigenvector similarity and provide a method to track individual harmonic, curl, and gradient eigenvectors/-values through the so-called persistence filtration, leveraging the full information contained in the Hodge-Laplacian spectrum across all possible scales of a point cloud. Finally, we use our insights (a) to introduce a novel form of Hodge spectral clustering and (b) to classify edges and higher-order simplices based on their relationship to the smallest harmonic, curl, and gradient eigenvectors.
Approximation of Convex Envelope Using Reinforcement Learning
Authors: Vivek S. Borkar, Adit Akarsh
Date: 2023-11-24 00:00:00
Tasks: Q-Learning, reinforcement-learning, Reinforcement Learning

Oberman gave a stochastic control formulation of the problem of estimating the convex envelope of a non-convex function. Based on this, we develop a reinforcement learning scheme to approximate the convex envelope, using a variant of Q-learning for controlled optimal stopping. It shows very promising results on a standard library of test problems.
A Comparison of PDF Projection with Normalizing Flows and SurVAE
Authors: Paul M. Baggenstoss, Felix Govaers
Date: 2023-11-24 00:00:00

Normalizing flows (NF) recently gained attention as a way to construct generative networks with exact likelihood calculation out of composable layers. However, NF is restricted to dimension-preserving transformations. Surjection VAE (SurVAE) has been proposed to extend NF to dimension-altering transformations. Such networks are desirable because they are expressive and can be precisely trained. We show that the approaches are a re-invention of PDF projection, which appeared over twenty years earlier and is much further developed.
Unveiling The Factors of Aesthetic Preferences with Explainable AI
Authors: Derya Soydaner, Johan Wagemans
Date: 2023-11-24 00:00:00

The allure of aesthetic appeal in images captivates our senses, yet the underlying intricacies of aesthetic preferences remain elusive. In this study, we pioneer a novel perspective by utilizing several different machine learning (ML) models that focus on aesthetic attributes known to influence preferences. Our models process these attributes as inputs to predict the aesthetic scores of images. Moreover, to delve deeper and obtain interpretable explanations regarding the factors driving aesthetic preferences, we utilize the popular Explainable AI (XAI) technique known as SHapley Additive exPlanations (SHAP). Our methodology compares the performance of various ML models, including Random Forest, XGBoost, Support Vector Regression, and Multilayer Perceptron, in accurately predicting aesthetic scores, and consistently observing results in conjunction with SHAP. We conduct experiments on three image aesthetic benchmarks, namely Aesthetics with Attributes Database (AADB), Explainable Visual Aesthetics (EVA), and Personalized image Aesthetics database with Rich Attributes (PARA), providing insights into the roles of attributes and their interactions. Finally, our study presents ML models for aesthetics research, alongside the introduction of XAI. Our aim is to shed light on the complex nature of aesthetic preferences in images through ML and to provide a deeper understanding of the attributes that influence aesthetic judgements.
BHGNN-RT: Network embedding for directed heterogeneous graphs
Authors: Xiyang Sun, Fumiyasu Komaki
Date: 2023-11-24 00:00:00
Tasks: Graph Neural Network, Network Embedding, Node Classification

Networks are one of the most valuable data structures for modeling problems in the real world. However, the most recent node embedding strategies have focused on undirected graphs, with limited attention to directed graphs, especially directed heterogeneous graphs. In this study, we first investigated the network properties of directed heterogeneous graphs. Based on network analysis, we proposed an embedding method, a bidirectional heterogeneous graph neural network with random teleport (BHGNN-RT), for directed heterogeneous graphs, that leverages bidirectional message-passing process and network heterogeneity. With the optimization of teleport proportion, BHGNN-RT is beneficial to overcome the over-smoothing problem. Extensive experiments on various datasets were conducted to verify the efficacy and efficiency of BHGNN-RT. Furthermore, we investigated the effects of message components, model layer, and teleport proportion on model performance. The performance comparison with all other baselines illustrates that BHGNN-RT achieves state-of-the-art performance, outperforming the benchmark methods in both node classification and unsupervised clustering tasks.
TEA: Test-time Energy Adaptation
Authors: Yige Yuan, Bingbing Xu, Liang Hou, Fei Sun, HuaWei Shen, Xueqi Cheng
Date: 2023-11-24 00:00:00
Proceeding: CVPR 2024 1
Tasks: Test-time Adaptation

Test-time adaptation (TTA) aims to improve model generalizability when test data diverges from training distribution, offering the distinct advantage of not requiring access to training data and processes, especially valuable in the context of large pre-trained models. However, current TTA methods fail to address the fundamental issue: covariate shift, i.e., the decreased generalizability can be attributed to the model's reliance on the marginal distribution of the training data, which may impair model calibration and introduce confirmation bias. To address this, we propose a novel energy-based perspective, enhancing the model's perception of target data distributions without requiring access to training data or processes. Building on this perspective, we introduce $\textbf{T}$est-time $\textbf{E}$nergy $\textbf{A}$daptation ($\textbf{TEA}$), which transforms the trained classifier into an energy-based model and aligns the model's distribution with the test data's, enhancing its ability to perceive test distributions and thus improving overall generalizability. Extensive experiments across multiple tasks, benchmarks and architectures demonstrate TEA's superior generalization performance against state-of-the-art methods. Further in-depth analyses reveal that TEA can equip the model with a comprehensive perception of test distribution, ultimately paving the way toward improved generalization and calibration.
Achieving Margin Maximization Exponentially Fast via Progressive Norm Rescaling
Authors: Mingze Wang, Zeping Min, Lei Wu
Date: 2023-11-24 00:00:00

In this work, we investigate the margin-maximization bias exhibited by gradient-based algorithms in classifying linearly separable data. We present an in-depth analysis of the specific properties of the velocity field associated with (normalized) gradients, focusing on their role in margin maximization. Inspired by this analysis, we propose a novel algorithm called Progressive Rescaling Gradient Descent (PRGD) and show that PRGD can maximize the margin at an {\em exponential rate}. This stands in stark contrast to all existing algorithms, which maximize the margin at a slow {\em polynomial rate}. Specifically, we identify mild conditions on data distribution under which existing algorithms such as gradient descent (GD) and normalized gradient descent (NGD) {\em provably fail} in maximizing the margin efficiently. To validate our theoretical findings, we present both synthetic and real-world experiments. Notably, PRGD also shows promise in enhancing the generalization performance when applied to linearly non-separable datasets and deep neural networks.
Deciphering and integrating invariants for neural operator learning with various physical mechanisms
Authors: Rui Zhang, Qi Meng, Zhi-Ming Ma
Date: 2023-11-24 00:00:00
Tasks: Operator learning, Self-Supervised Learning

Neural operators have been explored as surrogate models for simulating physical systems to overcome the limitations of traditional partial differential equation (PDE) solvers. However, most existing operator learning methods assume that the data originate from a single physical mechanism, limiting their applicability and performance in more realistic scenarios. To this end, we propose Physical Invariant Attention Neural Operator (PIANO) to decipher and integrate the physical invariants (PI) for operator learning from the PDE series with various physical mechanisms. PIANO employs self-supervised learning to extract physical knowledge and attention mechanisms to integrate them into dynamic convolutional layers. Compared to existing techniques, PIANO can reduce the relative error by 13.6\%-82.2\% on PDE forecasting tasks across varying coefficients, forces, or boundary conditions. Additionally, varied downstream tasks reveal that the PI embeddings deciphered by PIANO align well with the underlying invariants in the PDE systems, verifying the physical significance of PIANO. The source code will be publicly available at: https://github.com/optray/PIANO.
Thompson sampling for zero-inflated count outcomes with an application to the Drink Less mobile health study
Authors: Xueqing Liu, Nina Deliu, Tanujit Chakraborty, Lauren Bell, Bibhas Chakraborty
Date: 2023-11-24 00:00:00
Tasks: Decision Making, Multi-Armed Bandits, Thompson Sampling

Mobile health (mHealth) interventions often aim to improve distal outcomes, such as clinical conditions, by optimizing proximal outcomes through just-in-time adaptive interventions. Contextual bandits provide a suitable framework for customizing such interventions according to individual time-varying contexts. However, unique challenges, such as modeling count outcomes within bandit frameworks, have hindered the widespread application of contextual bandits to mHealth studies. The current work addresses this challenge by leveraging count data models into online decision-making approaches. Specifically, we combine four common offline count data models (Poisson, negative binomial, zero-inflated Poisson, and zero-inflated negative binomial regressions) with Thompson sampling, a popular contextual bandit algorithm. The proposed algorithms are motivated by and evaluated on a real dataset from the Drink Less trial, where they are shown to improve user engagement with the mHealth platform. The proposed methods are further evaluated on simulated data, achieving improvement in maximizing cumulative proximal outcomes over existing algorithms. Theoretical results on regret bounds are also derived. The countts R package provides an implementation of our approach.
Cycle Invariant Positional Encoding for Graph Representation Learning
Authors: Zuoyu Yan, Tengfei Ma, Liangcai Gao, Zhi Tang, Chao Chen, Yusu Wang
Date: 2023-11-24 00:00:00
Tasks: Graph Learning, Graph Representation Learning, Representation Learning

Cycles are fundamental elements in graph-structured data and have demonstrated their effectiveness in enhancing graph learning models. To encode such information into a graph learning framework, prior works often extract a summary quantity, ranging from the number of cycles to the more sophisticated persistence diagram summaries. However, more detailed information, such as which edges are encoded in a cycle, has not yet been used in graph neural networks. In this paper, we make one step towards addressing this gap, and propose a structure encoding module, called CycleNet, that encodes cycle information via edge structure encoding in a permutation invariant manner. To efficiently encode the space of all cycles, we start with a cycle basis (i.e., a minimal set of cycles generating the cycle space) which we compute via the kernel of the 1-dimensional Hodge Laplacian of the input graph. To guarantee the encoding is invariant w.r.t. the choice of cycle basis, we encode the cycle information via the orthogonal projector of the cycle basis, which is inspired by BasisNet proposed by Lim et al. We also develop a more efficient variant which however requires that the input graph has a unique shortest cycle basis. To demonstrate the effectiveness of the proposed module, we provide some theoretical understandings of its expressive power. Moreover, we show via a range of experiments that networks enhanced by our CycleNet module perform better in various benchmarks compared to several existing SOTA models.
GATGPT: A Pre-trained Large Language Model with Graph Attention Network for Spatiotemporal Imputation
Authors: Yakun Chen, Xianzhi Wang, Guandong Xu
Date: 2023-11-24 00:00:00
Tasks: Graph Attention, Imputation, Language Modeling, Language Modelling, Large Language Model, Missing Elements, Missing Values, Time Series

The analysis of spatiotemporal data is increasingly utilized across diverse domains, including transportation, healthcare, and meteorology. In real-world settings, such data often contain missing elements due to issues like sensor malfunctions and data transmission errors. The objective of spatiotemporal imputation is to estimate these missing values by understanding the inherent spatial and temporal relationships in the observed multivariate time series. Traditionally, spatiotemporal imputation has relied on specific, intricate architectures designed for this purpose, which suffer from limited applicability and high computational complexity. In contrast, our approach integrates pre-trained large language models (LLMs) into spatiotemporal imputation, introducing a groundbreaking framework, GATGPT. This framework merges a graph attention mechanism with LLMs. We maintain most of the LLM parameters unchanged to leverage existing knowledge for learning temporal patterns, while fine-tuning the upper layers tailored to various applications. The graph attention component enhances the LLM's ability to understand spatial relationships. Through tests on three distinct real-world datasets, our innovative approach demonstrates comparable results to established deep learning benchmarks.
AdaMedGraph: Adaboosting Graph Neural Networks for Personalized Medicine
Authors: Jie Lian, Xufang Luo, Caihua Shan, Dongqi Han, Varut Vardhanabhuti, Dongsheng Li
Date: 2023-11-24 00:00:00

Precision medicine tailored to individual patients has gained significant attention in recent times. Machine learning techniques are now employed to process personalized data from various sources, including images, genetics, and assessments. These techniques have demonstrated good outcomes in many clinical prediction tasks. Notably, the approach of constructing graphs by linking similar patients and then applying graph neural networks (GNNs) stands out, because related information from analogous patients are aggregated and considered for prediction. However, selecting the appropriate edge feature to define patient similarity and construct the graph is challenging, given that each patient is depicted by high-dimensional features from diverse sources. Previous studies rely on human expertise to select the edge feature, which is neither scalable nor efficient in pinpointing crucial edge features for complex diseases. In this paper, we propose a novel algorithm named \ours, which can automatically select important features to construct multiple patient similarity graphs, and train GNNs based on these graphs as weak learners in adaptive boosting. \ours{} is evaluated on two real-world medical scenarios and shows superiors performance.
Out-of-Distribution Generalized Dynamic Graph Neural Network with Disentangled Intervention and Invariance Promotion
Authors: Zeyang Zhang, Xin Wang, Ziwei Zhang, Haoyang Li, Wenwu Zhu
Date: 2023-11-24 00:00:00
Tasks: Graph Attention, Graph Neural Network

Dynamic graph neural networks (DyGNNs) have demonstrated powerful predictive abilities by exploiting graph structural and temporal dynamics. However, the existing DyGNNs fail to handle distribution shifts, which naturally exist in dynamic graphs, mainly because the patterns exploited by DyGNNs may be variant with respect to labels under distribution shifts. In this paper, we propose Disentangled Intervention-based Dynamic graph Attention networks with Invariance Promotion (I-DIDA) to handle spatio-temporal distribution shifts in dynamic graphs by discovering and utilizing invariant patterns, i.e., structures and features whose predictive abilities are stable across distribution shifts. Specifically, we first propose a disentangled spatio-temporal attention network to capture the variant and invariant patterns. By utilizing the disentangled patterns, we design a spatio-temporal intervention mechanism to create multiple interventional distributions and an environment inference module to infer the latent spatio-temporal environments, and minimize the variance of predictions among these intervened distributions and environments, so that our model can make predictions based on invariant patterns with stable predictive abilities under distribution shifts. Extensive experiments demonstrate the superiority of our method over state-of-the-art baselines under distribution shifts. Our work is the first study of spatio-temporal distribution shifts in dynamic graphs, to the best of our knowledge.
Risk Bounds of Accelerated SGD for Overparameterized Linear Regression
Authors: Xuheng Li, Yihe Deng, Jingfeng Wu, Dongruo Zhou, Quanquan Gu
Date: 2023-11-23 00:00:00
Tasks: regression

Accelerated stochastic gradient descent (ASGD) is a workhorse in deep learning and often achieves better generalization performance than SGD. However, existing optimization theory can only explain the faster convergence of ASGD, but cannot explain its better generalization. In this paper, we study the generalization of ASGD for overparameterized linear regression, which is possibly the simplest setting of learning with overparameterization. We establish an instance-dependent excess risk bound for ASGD within each eigen-subspace of the data covariance matrix. Our analysis shows that (i) ASGD outperforms SGD in the subspace of small eigenvalues, exhibiting a faster rate of exponential decay for bias error, while in the subspace of large eigenvalues, its bias error decays slower than SGD; and (ii) the variance error of ASGD is always larger than that of SGD. Our result suggests that ASGD can outperform SGD when the difference between the initialization and the true weight vector is mostly confined to the subspace of small eigenvalues. Additionally, when our analysis is specialized to linear regression in the strongly convex setting, it yields a tighter bound for bias error than the best-known result.
Assumption-Lean and Data-Adaptive Post-Prediction Inference
Authors: Jiacheng Miao, Xinran Miao, Yixuan Wu, Jiwei Zhao, Qiongshi Lu
Date: 2023-11-23 00:00:00
Tasks: Prediction, valid

A primary challenge facing modern scientific research is the limited availability of gold-standard data which can be costly, labor-intensive, or invasive to obtain. With the rapid development of machine learning (ML), scientists can now employ ML algorithms to predict gold-standard outcomes with variables that are easier to obtain. However, these predicted outcomes are often used directly in subsequent statistical analyses, ignoring imprecision and heterogeneity introduced by the prediction procedure. This will likely result in false positive findings and invalid scientific conclusions. In this work, we introduce PoSt-Prediction Adaptive inference (PSPA) that allows valid and powerful inference based on ML-predicted data. Its "assumption-lean" property guarantees reliable statistical inference without assumptions on the ML prediction. Its "data-adaptive" feature guarantees an efficiency gain over existing methods, regardless of the accuracy of ML prediction. We demonstrate the statistical superiority and broad applicability of our method through simulations and real-data applications.