pwc-archive/papers-with-abstracts huggingface dataset:
Improving the Weighting Strategy in KernelSHAP
Authors: Lars Henry Berge Olsen, Martin Jullum
Date: 2024-10-07 00:00:00

In Explainable AI (XAI), Shapley values are a popular model-agnostic framework for explaining predictions made by complex machine learning models. The computation of Shapley values requires estimating non-trivial contribution functions representing predictions with only a subset of the features present. As the number of these terms grows exponentially with the number of features, computational costs escalate rapidly, creating a pressing need for efficient and accurate approximation methods. For tabular data, the KernelSHAP framework is considered the state-of-the-art model-agnostic approximation framework. KernelSHAP approximates the Shapley values using a weighted sample of the contribution functions for different feature subsets. We propose a novel modification of KernelSHAP which replaces the stochastic weights with deterministic ones to reduce the variance of the resulting Shapley value approximations. This may also be combined with our simple, yet effective modification to the KernelSHAP variant implemented in the popular Python library SHAP. Additionally, we provide an overview of established methods. Numerical experiments demonstrate that our methods can reduce the required number of contribution function evaluations by $5\%$ to $50\%$ while preserving the same accuracy of the approximated Shapley values -- essentially reducing the running time by up to $50\%$. These computational advancements push the boundaries of the feature dimensionality and number of predictions that can be accurately explained with Shapley values within a feasible runtime.
On the Optimization and Generalization of Two-layer Transformers with Sign Gradient Descent
Authors: Bingrui Li, Wei Huang, Andi Han, Zhanpeng Zhou, Taiji Suzuki, Jun Zhu, Jianfei Chen
Date: 2024-10-07 00:00:00

The Adam optimizer is widely used for transformer optimization in practice, which makes understanding the underlying optimization mechanisms an important problem. However, due to the Adam's complexity, theoretical analysis of how it optimizes transformers remains a challenging task. Fortunately, Sign Gradient Descent (SignGD) serves as an effective surrogate for Adam. Despite its simplicity, theoretical understanding of how SignGD optimizes transformers still lags behind. In this work, we study how SignGD optimizes a two-layer transformer -- consisting of a softmax attention layer with trainable query-key parameterization followed by a linear layer -- on a linearly separable noisy dataset. We identify four stages in the training dynamics, each exhibiting intriguing behaviors. Based on the training dynamics, we prove the fast convergence but poor generalization of the learned transformer on the noisy dataset. We also show that Adam behaves similarly to SignGD in terms of both optimization and generalization in this setting. Additionally, we find that the poor generalization of SignGD is not solely due to data noise, suggesting that both SignGD and Adam requires high-quality data for real-world tasks. Finally, experiments on synthetic and real-world datasets empirically support our theoretical results.
Strong Model Collapse
Authors: Elvis Dohmatob, Yunzhen Feng, Arjun Subramonian, Julia Kempe
Date: 2024-10-07 00:00:00
Tasks: model

Within the scaling laws paradigm, which underpins the training of large neural networks like ChatGPT and Llama, we consider a supervised regression setting and establish the existance of a strong form of the model collapse phenomenon, a critical performance degradation due to synthetic data in the training corpus. Our results show that even the smallest fraction of synthetic data (e.g., as little as 1\% of the total training dataset) can still lead to model collapse: larger and larger training sets do not enhance performance. We further investigate whether increasing model size, an approach aligned with current trends in training large language models, exacerbates or mitigates model collapse. In a simplified regime where neural networks are approximated via random projections of tunable size, we both theoretically and empirically show that larger models can amplify model collapse. Interestingly, our theory also indicates that, beyond the interpolation threshold (which can be extremely high for very large datasets), larger models may mitigate the collapse, although they do not entirely prevent it. Our theoretical findings are empirically verified through experiments on language models and feed-forward neural networks for images.
Taming Gradient Oversmoothing and Expansion in Graph Neural Networks
Authors: Moonjeong Park, Dongwoo Kim
Date: 2024-10-07 00:00:00

Oversmoothing has been claimed as a primary bottleneck for multi-layered graph neural networks (GNNs). Multiple analyses have examined how and why oversmoothing occurs. However, none of the prior work addressed how optimization is performed under the oversmoothing regime. In this work, we show the presence of $\textit{gradient oversmoothing}$ preventing optimization during training. We further analyze that GNNs with residual connections, a well-known solution to help gradient flow in deep architecture, introduce $\textit{gradient expansion}$, a phenomenon of the gradient explosion in diverse directions. Therefore, adding residual connections cannot be a solution for making a GNN deep. Our analysis reveals that constraining the Lipschitz bound of each layer can neutralize the gradient expansion. To this end, we provide a simple yet effective normalization method to prevent the gradient expansion. An empirical study shows that the residual GNNs with hundreds of layers can be efficiently trained with the proposed normalization without compromising performance. Additional studies show that the empirical observations corroborate our theoretical analysis.
Physics-Informed GNN for non-linear constrained optimization: PINCO a solver for the AC-optimal power flow
Authors: Anna Varbella, Damien Briens, Blazhe Gjorgiev, Giuseppe Alessio D'Inverno, Giovanni Sansavini
Date: 2024-10-07 00:00:00
Tasks: Graph Neural Network

The energy transition is driving the integration of large shares of intermittent power sources in the electric power grid. Therefore, addressing the AC optimal power flow (AC-OPF) effectively becomes increasingly essential. The AC-OPF, which is a fundamental optimization problem in power systems, must be solved more frequently to ensure the safe and cost-effective operation of power systems. Due to its non-linear nature, AC-OPF is often solved in its linearized form, despite inherent inaccuracies. Non-linear solvers, such as the interior point method, are typically employed to solve the full OPF problem. However, these iterative methods may not converge for large systems and do not guarantee global optimality. This work explores a physics-informed graph neural network, PINCO, to solve the AC-OPF. We demonstrate that this method provides accurate solutions in a fraction of the computational time when compared to the established non-linear programming solvers. Remarkably, PINCO generalizes effectively across a diverse set of loading conditions in the power system. We show that our method can solve the AC-OPF without violating inequality constraints. Furthermore, it can function both as a solver and as a hybrid universal function approximator. Moreover, the approach can be easily adapted to different power systems with minimal adjustments to the hyperparameters, including systems with multiple generators at each bus. Overall, this work demonstrates an advancement in the field of power system optimization to tackle the challenges of the energy transition. The code and data utilized in this paper are available at https://anonymous.4open.science/r/opf_pinn_iclr-B83E/.
Timer-XL: Long-Context Transformers for Unified Time Series Forecasting
Authors: Yong liu, Guo Qin, Xiangdong Huang, Jianmin Wang, Mingsheng Long
Date: 2024-10-07 00:00:00
Tasks: Time Series, Time Series Forecasting

We present Timer-XL, a generative Transformer for unified time series forecasting. To uniformly predict 1D and 2D time series, we generalize next token prediction, predominantly adopted for causal generation of 1D sequences, to multivariate next token prediction. The proposed paradigm uniformly formulates various forecasting scenarios as a long-context generation problem. We opt for the generative Transformer, which can capture global-range and causal dependencies while providing contextual flexibility, to implement unified forecasting on univariate series characterized by non-stationarity, multivariate time series with complicated dynamics and correlations, and covariate-informed contexts that include both endogenous and exogenous time series. Technically, we propose a universal TimeAttention to facilitate generative Transformers on multiple time series, which can effectively capture fine-grained intra- and inter-series dependencies of flattened time series tokens (patches), and is further enhanced by deftly designed position embeddings for the temporal and variable dimensions. Timer-XL achieves state-of-the-art performance across challenging forecasting benchmarks through a unified approach. Based on large-scale pre-training, Timer-XL also demonstrates notable zero-shot performance, making it a promising architecture for large time series models.
OmniBuds: A Sensory Earable Platform for Advanced Bio-Sensing and On-Device Machine Learning
Authors: Alessandro Montanari, Ashok Thangarajan, Khaldoon Al-Naimi, Andrea Ferlini, Yang Liu, Ananta Narayanan Balaji, Fahim Kawsar
Date: 2024-10-07 00:00:00
Tasks: Management

Sensory earables have evolved from basic audio enhancement devices into sophisticated platforms for clinical-grade health monitoring and wellbeing management. This paper introduces OmniBuds, an advanced sensory earable platform integrating multiple biosensors and onboard computation powered by a machine learning accelerator, all within a real-time operating system (RTOS). The platform's dual-ear symmetric design, equipped with precisely positioned kinetic, acoustic, optical, and thermal sensors, enables highly accurate and real-time physiological assessments. Unlike conventional earables that rely on external data processing, OmniBuds leverage real-time onboard computation to significantly enhance system efficiency, reduce latency, and safeguard privacy by processing data locally. This capability includes executing complex machine learning models directly on the device. We provide a comprehensive analysis of OmniBuds' design, hardware and software architecture demonstrating its capacity for multi-functional applications, accurate and robust tracking of physiological parameters, and advanced human-computer interaction.
Granular Ball Twin Support Vector Machine
Authors: A. Quadir, M. Sajid, M. Tanveer
Date: 2024-10-07 00:00:00
Tasks: Computational Efficiency

On Efficient and Scalable Computation of the Nonparametric Maximum Likelihood Estimator in Mixture ModelsTwin support vector machine (TSVM) is an emerging machine learning model with versatile applicability in classification and regression endeavors. Nevertheless, TSVM confronts noteworthy challenges: $(i)$ the imperative demand for matrix inversions presents formidable obstacles to its efficiency and applicability on large-scale datasets; $(ii)$ the omission of the structural risk minimization (SRM) principle in its primal formulation heightens the vulnerability to overfitting risks; and $(iii)$ the TSVM exhibits a high susceptibility to noise and outliers, and also demonstrates instability when subjected to resampling. In view of the aforementioned challenges, we propose the granular ball twin support vector machine (GBTSVM). GBTSVM takes granular balls, rather than individual data points, as inputs to construct a classifier. These granular balls, characterized by their coarser granularity, exhibit robustness to resampling and reduced susceptibility to the impact of noise and outliers. We further propose a novel large-scale granular ball twin support vector machine (LS-GBTSVM). LS-GBTSVM's optimization formulation ensures two critical facets: $(i)$ it eliminates the need for matrix inversions, streamlining the LS-GBTSVM's computational efficiency, and $(ii)$ it incorporates the SRM principle through the incorporation of regularization terms, effectively addressing the issue of overfitting. The proposed LS-GBTSVM exemplifies efficiency, scalability for large datasets, and robustness against noise and outliers. We conduct a comprehensive evaluation of the GBTSVM and LS-GBTSVM models on benchmark datasets from UCI, KEEL, and NDC datasets. Our experimental findings and statistical analyses affirm the superior generalization prowess of the proposed GBTSVM and LS-GBTSVM models.
From Transparency to Accountability and Back: A Discussion of Access and Evidence in AI Auditing
Authors: Sarah H. Cen, Rohan Alur
Date: 2024-10-07 00:00:00

Artificial intelligence (AI) is increasingly intervening in our lives, raising widespread concern about its unintended and undeclared side effects. These developments have brought attention to the problem of AI auditing: the systematic evaluation and analysis of an AI system, its development, and its behavior relative to a set of predetermined criteria. Auditing can take many forms, including pre-deployment risk assessments, ongoing monitoring, and compliance testing. It plays a critical role in providing assurances to various AI stakeholders, from developers to end users. Audits may, for instance, be used to verify that an algorithm complies with the law, is consistent with industry standards, and meets the developer's claimed specifications. However, there are many operational challenges to AI auditing that complicate its implementation. In this work, we examine a key operational issue in AI auditing: what type of access to an AI system is needed to perform a meaningful audit? Addressing this question has direct policy relevance, as it can inform AI audit guidelines and requirements. We begin by discussing the factors that auditors balance when determining the appropriate type of access, and unpack the benefits and drawbacks of four types of access. We conclude that, at minimum, black-box access -- providing query access to a model without exposing its internal implementation -- should be granted to auditors, as it balances concerns related to trade secrets, data privacy, audit standardization, and audit efficiency. We then suggest a framework for determining how much further access (in addition to black-box access) to grant auditors. We show that auditing can be cast as a natural hypothesis test, draw parallels hypothesis testing and legal procedure, and argue that this framing provides clear and interpretable guidance on audit implementation.
Double Oracle Neural Architecture Search for Game Theoretic Deep Learning Models
Authors: Aye Phyu Phyu Aung, Xinrun Wang, Ruiyu Wang, Hau Chan, Bo An, XiaoLi Li, J. Senthilnath
Date: 2024-10-07 00:00:00
Tasks: Neural Architecture Search

In this paper, we propose a new approach to train deep learning models using game theory concepts including Generative Adversarial Networks (GANs) and Adversarial Training (AT) where we deploy a double-oracle framework using best response oracles. GAN is essentially a two-player zero-sum game between the generator and the discriminator. The same concept can be applied to AT with attacker and classifier as players. Training these models is challenging as a pure Nash equilibrium may not exist and even finding the mixed Nash equilibrium is difficult as training algorithms for both GAN and AT have a large-scale strategy space. Extending our preliminary model DO-GAN, we propose the methods to apply the double oracle framework concept to Adversarial Neural Architecture Search (NAS for GAN) and Adversarial Training (NAS for AT) algorithms. We first generalize the players' strategies as the trained models of generator and discriminator from the best response oracles. We then compute the meta-strategies using a linear program. For scalability of the framework where multiple network models of best responses are stored in the memory, we prune the weakly-dominated players' strategies to keep the oracles from becoming intractable. Finally, we conduct experiments on MNIST, CIFAR-10 and TinyImageNet for DONAS-GAN. We also evaluate the robustness under FGSM and PGD attacks on CIFAR-10, SVHN and TinyImageNet for DONAS-AT. We show that all our variants have significant improvements in both subjective qualitative evaluation and quantitative metrics, compared with their respective base architectures.
Stochastic Runge-Kutta Methods: Provable Acceleration of Diffusion Models
Authors: Yuchen Wu, Yuxin Chen, Yuting Wei
Date: 2024-10-07 00:00:00

Diffusion models play a pivotal role in contemporary generative modeling, claiming state-of-the-art performance across various domains. Despite their superior sample quality, mainstream diffusion-based stochastic samplers like DDPM often require a large number of score function evaluations, incurring considerably higher computational cost compared to single-step generators like generative adversarial networks. While several acceleration methods have been proposed in practice, the theoretical foundations for accelerating diffusion models remain underexplored. In this paper, we propose and analyze a training-free acceleration algorithm for SDE-style diffusion samplers, based on the stochastic Runge-Kutta method. The proposed sampler provably attains $\varepsilon^2$ error -- measured in KL divergence -- using $\widetilde O(d^{3/2} / \varepsilon)$ score function evaluations (for sufficiently small $\varepsilon$), strengthening the state-of-the-art guarantees $\widetilde O(d^{3} / \varepsilon)$ in terms of dimensional dependency. Numerical experiments validate the efficiency of the proposed method.
Smart energy management: process structure-based hybrid neural networks for optimal scheduling and economic predictive control in integrated systems
Authors: Long Wu, Xunyuan Yin, Lei Pan, Jinfeng Liu
Date: 2024-10-07 00:00:00
Tasks: energy management, Management, Model Predictive Control, Scheduling, Time Series

Integrated energy systems (IESs) are complex systems consisting of diverse operating units spanning multiple domains. To address its operational challenges, we propose a physics-informed hybrid time-series neural network (NN) surrogate to predict the dynamic performance of IESs across multiple time scales. This neural network-based modeling approach develops time-series multi-layer perceptrons (MLPs) for the operating units and integrates them with prior process knowledge about system structure and fundamental dynamics. This integration forms three hybrid NNs (long-term, slow, and fast MLPs) that predict the entire system dynamics across multiple time scales. Leveraging these MLPs, we design an NN-based scheduler and an NN-based economic model predictive control (NEMPC) framework to meet global operational requirements: rapid electrical power responsiveness to operators requests, adequate cooling supply to customers, and increased system profitability, while addressing the dynamic time-scale multiplicity present in IESs. The proposed day-ahead scheduler is formulated using the ReLU network-based MLP, which effectively represents IES performance under a broad range of conditions from a long-term perspective. The scheduler is then exactly recast into a mixed-integer linear programming problem for efficient evaluation. The real-time NEMPC, based on slow and fast MLPs, comprises two sequential distributed control agents: a slow NEMPC for the cooling-dominant subsystem with slower transient responses and a fast NEMPC for the power-dominant subsystem with faster responses. Extensive simulations demonstrate that the developed scheduler and NEMPC schemes outperform their respective benchmark scheduler and controller by about 25% and 40%. Together, they enhance overall system performance by over 70% compared to benchmark approaches.
A Strategy for Label Alignment in Deep Neural Networks
Authors: Xuanrui Zeng
Date: 2024-10-07 00:00:00
Tasks: Domain Adaptation, regression, Representation Learning, Unsupervised Domain Adaptation

One recent research demonstrated successful application of the label alignment property for unsupervised domain adaptation in a linear regression settings. Instead of regularizing representation learning to be domain invariant, the research proposed to regularize the linear regression model to align with the top singular vectors of the data matrix from the target domain. In this work we expand upon this idea and generalize it to the case of deep learning, where we derive an alternative formulation of the original adaptation algorithm exploiting label alignment suitable for deep neural network. We also perform experiments to demonstrate that our approach achieves comparable performance to mainstream unsupervised domain adaptation methods while having stabler convergence. All experiments and implementations in our work can be found at the following codebase: \url{https://github.com/xuanrui-work/DeepLabelAlignment}.
Neural Fourier Modelling: A Highly Compact Approach to Time-Series Analysis
Authors: Minjung Kim, Yusuke Hioka, Michael Witbrock
Date: 2024-10-07 00:00:00
Tasks: 16k, Anomaly Detection, Time Series, Time Series Analysis

Neural time-series analysis has traditionally focused on modeling data in the time domain, often with some approaches incorporating equivalent Fourier domain representations as auxiliary spectral features. In this work, we shift the main focus to frequency representations, modeling time-series data fully and directly in the Fourier domain. We introduce Neural Fourier Modelling (NFM), a compact yet powerful solution for time-series analysis. NFM is grounded in two key properties of the Fourier transform (FT): (i) the ability to model finite-length time series as functions in the Fourier domain, treating them as continuous-time elements in function space, and (ii) the capacity for data manipulation (such as resampling and timespan extension) within the Fourier domain. We reinterpret Fourier-domain data manipulation as frequency extrapolation and interpolation, incorporating this as a core learning mechanism in NFM, applicable across various tasks. To support flexible frequency extension with spectral priors and effective modulation of frequency representations, we propose two learning modules: Learnable Frequency Tokens (LFT) and Implicit Neural Fourier Filters (INFF). These modules enable compact and expressive modeling in the Fourier domain. Extensive experiments demonstrate that NFM achieves state-of-the-art performance on a wide range of tasks (forecasting, anomaly detection, and classification), including challenging time-series scenarios with previously unseen sampling rates at test time. Moreover, NFM is highly compact, requiring fewer than 40K parameters in each task, with time-series lengths ranging from 100 to 16K.