GenAI4ELab/papercli-papers huggingface dataset:
Input Margins Can Predict Generalization Too
Authors: Coenraad Mouton; Marthinus Wilhelmus Theunissen; Marelie H Davel
Venue: AAAI 2024 (main)

Abstract: Understanding generalization in deep neural networks is an active area of research. A promising avenue of exploration has been that of margin measurements: the shortest distance to the decision boundary for a given sample or its representation internal to the network. While margins have been shown to be correlated with the generalization ability of a model when measured at its hidden representations (hidden margins), no such link between large margins and generalization has been established for input margins. We show that while input margins are not generally predictive of generalization, they can be if the search space is appropriately constrained.
We develop such a measure based on input margins, which we refer to as 'constrained margins'. The predictive power of this new measure is demonstrated on the 'Predicting Generalization in Deep Learning' (PGDL) dataset and contrasted with hidden representation margins. We find that constrained margins achieve highly competitive scores and outperform other margin measurements in general. This provides a novel insight on the relationship between generalization and classification margins, and highlights the importance of considering the data manifold for investigations of generalization in DNNs.
Beyond TreeSHAP: Efficient Computation of Any-Order Shapley Interactions for Tree Ensembles
Authors: Maximilian Muschalik; Fabian Fumagalli; Barbara Hammer; Eyke Hüllermeier
Venue: AAAI 2024 (main)

Abstract: While shallow decision trees may be interpretable, larger ensemble models like gradient-boosted trees, which often set the state of the art in machine learning problems involving tabular data, still remain black box models. As a remedy, the Shapley value (SV) is a well-known concept in explainable artificial intelligence (XAI) research for quantifying additive feature attributions of predictions. The model-specific TreeSHAP methodology solves the exponential complexity for retrieving exact SVs from tree-based models. Expanding beyond individual feature attribution, Shapley interactions reveal the impact of intricate feature interactions of any order. In this work, we present TreeSHAP-IQ, an efficient method to compute any-order additive Shapley interactions for predictions of tree-based models. TreeSHAP-IQ is supported by a mathematical framework that exploits polynomial arithmetic to compute the interaction scores in a single recursive traversal of the tree, akin to Linear TreeSHAP. We apply TreeSHAP-IQ on state-of-the-art tree ensembles and explore interactions on well-established benchmark datasets.
Continuous Treatment Effect Estimation Using Gradient Interpolation and Kernel Smoothing
Authors: Lokesh Nagalapatti; Akshay Iyer; Abir De; Sunita Sarawagi
Venue: AAAI 2024 (main)

Abstract: We address the Individualized continuous treatment effect
(ICTE) estimation problem where we predict the effect of
any continuous valued treatment on an individual using ob-
servational data. The main challenge in this estimation task
is the potential confounding of treatment assignment with in-
dividual’s covariates in the training data, whereas during in-
ference ICTE requires prediction on independently sampled
treatments. In contrast to prior work that relied on regularizers
or unstable GAN training, we advocate the direct approach
of augmenting training individuals with independently sam-
pled treatments and inferred counterfactual outcomes. We in-
fer counterfactual outcomes using a two-pronged strategy: a
Gradient Interpolation for close-to-observed treatments, and
a Gaussian Process based Kernel Smoothing which allows
us to down weigh high variance inferences. We evaluate our
method on five benchmarks and show that our method out-
performs six state-of-the-art methods on the counterfactual
estimation error. We analyze the superior performance of our
method by showing that (1) our inferred counterfactual re-
sponses are more accurate, and (2) adding them to the train-
ing data reduces the distributional distance between the con-
founded training distribution and test distribution where treat-
ment is independent of covariates. Our proposed method is
model-agnostic and we show that it improves ICTE accuracy
of several existing models.
Revisiting Disentanglement in Downstream Tasks: A Study on Its Necessity for Abstract Visual Reasoning
Authors: Ruiqian Nai; Zixin Wen; Ji Li; Yuanzhi Li; Yang Gao
Venue: AAAI 2024 (main)

Abstract: In representation learning, a disentangled representation is highly desirable as it encodes generative factors of data in a separable and compact pattern. Researchers have advocated leveraging disentangled representations to complete downstream tasks with encouraging empirical evidence. This paper further investigates the necessity of disentangled representation in downstream applications. Specifically, we show that dimension-wise disentangled representations are unnecessary on a fundamental downstream task, abstract visual reasoning. We provide extensive empirical evidence against the necessity of disentanglement, covering multiple datasets, representation learning methods, and downstream network architectures. Furthermore, our findings suggest that the informativeness of representations is a better indicator of downstream performance than disentanglement. Finally, the positive correlation between informativeness and disentanglement explains the claimed usefulness of disentangled representations in previous works.  The source code is available at https://github.com/Richard-coder-Nai/disentanglement-lib-necessity.git
Thompson Sampling for Real-Valued Combinatorial Pure Exploration of Multi-Armed Bandit
Authors: Shintaro Nakamura; Masashi Sugiyama
Venue: AAAI 2024 (main)

Abstract: We study the real-valued combinatorial pure exploration of the multi-armed bandit (R-CPE-MAB) problem. In R-CPE-MAB, a player is given stochastic arms, and the reward of each arm follows an unknown distribution. In each time step, a player pulls a single arm and observes its reward. The player's goal is to identify the optimal action from a finite-sized real-valued action set with as few arm pulls as possible. Previous methods in the R-CPE-MAB require enumerating all of the feasible actions of the combinatorial optimization problem one is considering. In general, since the size of the action set grows exponentially large with respect to the number of arms, this is almost practically impossible when the number of arms is large. We introduce an algorithm named the Generalized Thompson Sampling Explore (GenTS-Explore) algorithm, which is the first algorithm that can work even when the size of the action set is exponentially large with respect to the number of arms. We also introduce a novel problem-dependent sample complexity lower bound of the R-CPE-MAB problem, and show that the GenTS-Explore algorithm achieves the optimal sample complexity up to a problem-dependent constant factor.
Efficient Learning of PDEs via Taylor Expansion and Sparse Decomposition into Value and Fourier Domains
Authors: Md Nasim; Yexiang Xue
Venue: AAAI 2024 (main)

Abstract: Accelerating the learning of Partial Differential Equations (PDEs) from experimental data will speed up the pace of scientific discovery. Previous randomized algorithms exploit sparsity in PDE updates for acceleration. However such methods are applicable to a limited class of decomposable PDEs, which have sparse features in the value domain. We propose Reel, which accelerates the learning of PDEs via random projection and has much broader applicability. Reel exploits the sparsity by decomposing dense updates into sparse ones in both the value and frequency domains. This decomposition enables efficient learning when the source of the updates consists of gradually changing terms across large areas (sparse in the frequency domain) in addition to a few rapid updates concentrated in a small set of “interfacial” regions (sparse in the value domain). Random projection is then applied to compress the sparse signals for learning. To expand the model applicability, Taylor series expansion is used in Reel to approximate the nonlinear PDE updates with polynomials in the decomposable form. Theoretically, we derive a constant factor approximation between the projected loss function and the original one with poly-logarithmic number of projected dimensions. Experimentally, we provide empirical evidence that our proposed Reel can lead to faster learning of PDE models (70-98% reduction in training time when the data is compressed to 1% of its original size) with comparable quality as the non-compressed models.
Secure Distributed Sparse Gaussian Process Models Using Multi-Key Homomorphic Encryption
Authors: Adil Nawaz; Guopeng Chen; Muhammad Umair Raza; Zahid Iqbal; Jianqiang  Li; Victor C.M. Leung; Jie Chen
Venue: AAAI 2024 (main)

Abstract: Distributed sparse Gaussian process (dGP) models provide an ability to achieve accurate predictive performance using data from multiple devices in a time efficient and scalable manner. The distributed computation of model, however, risks exposure of privately owned data to public manipulation. In this paper we propose a secure solution for dGP regression models using multi-key homomorphic encryption. Experimental results show that with a little sacrifice in terms of time complexity, we achieve a secure dGP model without deteriorating the predictive performance compared to traditional non-secure dGP models. We also present a practical implementation of the proposed model using several Nvidia Jetson Nano Developer Kit modules to simulate a real-world scenario. Thus, secure dGP model plugs the data security issues of dGP and provide a secure and trustworthy solution for multiple devices to use privately owned data for model computation in a distributed environment availing speed, scalability and robustness of dGP.
Multiple Hypothesis Dropout: Estimating the Parameters of Multi-Modal Output Distributions
Authors: David D. Nguyen; David Liebowitz; Salil S. Kanhere; Surya Nepal
Venue: AAAI 2024 (main)

Abstract: In many real-world applications, from robotics to pedestrian trajectory prediction, there is a need to predict multiple real-valued outputs to represent several potential scenarios. Current deep learning techniques to address multiple-output problems are based on two main methodologies: (1) mixture density networks, which suffer from poor stability at high dimensions, or (2) multiple choice learning (MCL), an approach that uses M single-output functions, each only producing a point estimate hypothesis. This paper presents a Mixture of Multiple-Output functions (MoM) approach using a novel variant of dropout, Multiple Hypothesis Dropout. Unlike traditional MCL-based approaches, each multiple-output function not only estimates the mean but also the variance for its hypothesis. This is achieved through a novel stochastic winner-take-all loss which allows each multiple-output function to estimate variance through the spread of its subnetwork predictions.
Experiments on supervised learning problems illustrate that our approach outperforms existing solutions for reconstructing multimodal output distributions.
Additional studies on unsupervised learning problems show that estimating the parameters of latent posterior distributions within a discrete autoencoder significantly improves codebook efficiency, sample quality, precision and recall.
On Inference Stability for Diffusion Models
Authors: Viet Nguyen; Giang Vu; Tung Nguyen Thanh; Khoat Than; Toan Tran
Venue: AAAI 2024 (main)

Abstract: Denoising Probabilistic Models (DPMs) represent an emerging domain of generative models that excel in generating diverse and high-quality images. However, most current training methods for DPMs often neglect the correlation between timesteps, limiting the model's performance in generating images effectively. Notably, we theoretically point out that this issue can be caused by the cumulative estimation gap between the predicted and the actual trajectory. To minimize that gap, we propose a novel sequence-aware loss that aims to reduce the estimation gap to enhance the sampling quality. Furthermore, we theoretically show that our proposed loss function is a tighter upper bound of the estimation loss in comparison with the conventional loss in DPMs. Experimental results on several benchmark datasets including CIFAR10, CelebA, and CelebA-HQ consistently show a remarkable improvement of our proposed method regarding the image generalization quality measured by FID and Inception Score compared to several DPM baselines. Our code and pre-trained checkpoints are available at https://github.com/VinAIResearch/SA-DPM.
Improve Robustness of Reinforcement Learning against Observation Perturbations via l∞ Lipschitz Policy Networks
Authors: Buqing Nie; Jingtian Ji; Yangqing Fu; Yue Gao
Venue: AAAI 2024 (main)

Abstract: Deep Reinforcement Learning (DRL) has achieved remarkable advances in sequential decision tasks. However, recent works have revealed that DRL agents are susceptible to slight perturbations in observations. This vulnerability raises concerns regarding the effectiveness and robustness of deploying such agents in real-world applications. In this work, we propose a novel robust reinforcement learning method called SortRL, which improves the robustness of DRL policies against observation perturbations from the perspective of the network architecture. We employ a novel architecture for the policy network that incorporates global $l_\infty$ Lipschitz continuity and provide a convenient method to enhance policy robustness based on the output margin. Besides, a training framework is designed for SortRL, which solves given tasks while maintaining robustness against $l_\infty$ bounded perturbations on the observations. Several experiments are conducted to evaluate the effectiveness of our method, including classic control tasks and video games. The results demonstrate that SortRL achieves state-of-the-art robustness performance against different perturbation strength.
Multi-Class Support Vector Machine with Maximizing Minimum Margin
Authors: Feiping Nie; Zhezheng Hao; Rong Wang
Venue: AAAI 2024 (main)

Abstract: Support Vector Machine (SVM) stands out as a prominent machine learning technique widely applied in practical pattern recognition tasks. It achieves binary classification by maximizing the "margin", which represents the minimum distance between instances and the decision boundary. Although many efforts have been dedicated to expanding SVM for multi-class case through strategies such as one versus one and one versus the rest, satisfactory solutions remain to be developed. In this paper, we propose a novel method for multi-class SVM that incorporates pairwise class loss considerations and maximizes the minimum margin. Adhering to this concept, we embrace a new formulation that imparts heightened flexibility to multi-class SVM.
Furthermore, the correlations between the proposed method and multiple forms of multi-class SVM are analyzed. The proposed regularizer, akin to the concept of "margin", can serve as a seamless enhancement over the softmax in deep learning, providing guidance for network parameter learning. Empirical evaluations demonstrate the effectiveness and superiority of our proposed 
method over existing multi-classification methods. Complete version is available at https://arxiv.org/pdf/2312.06578.pdf. Code is available at https://github.com/zz-haooo/M3SVM.
Symmetric Q-learning: Reducing Skewness of Bellman Error in Online Reinforcement Learning
Authors: Motoki Omura; Takayuki Osa; Yusuke Mukuta; Tatsuya Harada
Venue: AAAI 2024 (main)

Abstract: In deep reinforcement learning, estimating the value function to evaluate the quality of states and actions is essential. The value function is often trained using the least squares method, which implicitly assumes a Gaussian error distribution. However, a recent study suggested that the error distribution for training the value function is often skewed because of the properties of the Bellman operator, and violates the implicit assumption of normal error distribution in the least squares method. To address this, we proposed a method called Symmetric Q-learning, in which the synthetic noise generated from a zero-mean distribution is added to the target values to generate a Gaussian error distribution. We evaluated the proposed method on continuous control benchmark tasks in MuJoCo. It improved the sample efficiency of a state-of-the-art reinforcement learning method by reducing the skewness of the error distribution.
A Primal-Dual Algorithm for Hybrid Federated Learning
Authors: Tom Overman; Garrett Blum; Diego Klabjan
Venue: AAAI 2024 (main)

Abstract: Very few methods for hybrid federated learning, where clients only hold subsets of both features and samples, exist. Yet, this scenario is very important in practical settings. We provide a fast, robust algorithm for hybrid federated learning that hinges on Fenchel Duality. We prove the convergence of the algorithm to the same solution as if the model was trained centrally in a variety of practical regimes. Furthermore, we provide experimental results that demonstrate the performance improvements of the algorithm over a commonly used method in federated learning, FedAvg, and an existing hybrid FL algorithm, HyFEM. We also provide privacy considerations and necessary steps to protect client data.
Multi-Objective Bayesian Optimization with Active Preference Learning
Authors: Ryota Ozaki; Kazuki Ishikawa; Youhei Kanzaki; Shion Takeno; Ichiro Takeuchi; Masayuki Karasuyama
Venue: AAAI 2024 (main)

Abstract: There are a lot of real-world black-box optimization problems that need to optimize multiple criteria simultaneously. However, in a multi-objective optimization (MOO) problem, identifying the whole Pareto front requires the prohibitive search cost, while in many practical scenarios, the decision maker (DM) only needs a specific solution among the set of the Pareto optimal solutions. We propose a Bayesian optimization (BO) approach to identifying the most preferred solution in the MOO with expensive objective functions, in which a Bayesian preference model of the DM is adaptively estimated by an interactive manner based on the two types of supervisions called the pairwise preference and improvement request. To explore the most preferred solution, we define an acquisition function in which the uncertainty both in the objective function and the DM preference is incorporated. Further, to minimize the interaction cost with the DM, we also propose an active learning strategy for the preference estimation. We empirically demonstrate the effectiveness of our proposed method through the benchmark function optimization and the hyper-parameter optimization problems for machine learning models.
Towards Fair Graph Federated Learning via Incentive Mechanisms
Authors: Chenglu Pan; Jiarong Xu; Yue Yu; Ziqi Yang; Qingbiao Wu; Chunping Wang; Lei Chen; Yang Yang
Venue: AAAI 2024 (main)

Abstract: Graph federated learning (FL) has emerged as a pivotal paradigm enabling  multiple agents to collaboratively train a graph model while preserving local data privacy. Yet, current efforts overlook a key issue: agents are self-interested and would hesitant to share data without fair and satisfactory incentives. This paper is the first endeavor to address this issue by studying the incentive mechanism for graph federated learning. We identify a unique phenomenon in graph federated learning: the presence of agents posing potential harm to the federation and agents contributing with delays. This stands in contrast to previous FL incentive mechanisms that assume all agents contribute positively and in a timely manner. 
In view of this, this paper presents a novel incentive mechanism  tailored for fair graph federated learning, integrating incentives derived from both model gradient and payoff. To achieve this, we first introduce an agent valuation function aimed at quantifying agent contributions through the introduction of two criteria: gradient alignment and graph diversity. Moreover, due to the high heterogeneity in graph federated learning, striking a balance between accuracy and fairness becomes particularly crucial. We introduce motif prototypes to enhance accuracy, communicated between the server and agents, enhancing global model aggregation and aiding agents in local model optimization. Extensive experiments show that our model achieves the best trade-off between accuracy and the fairness of model gradient, as well as superior payoff fairness.
A Graph Dynamics Prior for Relational Inference
Authors: Liming Pan; Cheng Shi; Ivan Dokmanic
Venue: AAAI 2024 (main)

Abstract: Relational inference aims to identify interactions between parts of a dynamical system from the observed dynamics. Current state-of-the-art methods fit the dynamics with a graph neural network (GNN) on a learnable graph. They use one-step message-passing GNNs---intuitively the right choice since non-locality of multi-step or spectral GNNs may confuse direct and indirect interactions. But the effective interaction graph depends on the sampling rate and it is rarely localized to direct neighbors, leading to poor local optima for the one-step model. In this work, we propose a graph dynamics prior (GDP) for relational inference. GDP constructively uses error amplification in non-local polynomial filters to steer the solution to the ground-truth graph. To deal with non-uniqueness, GDP simultaneously fits a ``shallow'' one-step model and a polynomial multi-step model with shared graph topology. Experiments show that GDP reconstructs graphs far more accurately than earlier methods, with remarkable robustness to under-sampling. Since appropriate sampling rates for unknown dynamical systems are not known a priori, this robustness makes GDP suitable for real applications in scientific machine learning. Reproducible code is available at https://github.com/DaDaCheng/GDP.
Learning Reduced Fluid Dynamics
Authors: Zherong Pan; Xifeng Gao; Kui Wu
Venue: AAAI 2024 (main)

Abstract: Predicting the state evolution of ultra high-dimensional, time-reversible fluid dynamic systems is a crucial but computationally expensive task. Existing physics-informed neural networks either incur high inference cost or cannot preserve the time-reversible nature of the underlying dynamics system. We propose a model-based approach to identify low-dimensional, time reversible, nonlinear fluid dynamic systems. Our method utilizes the symplectic structure of reduced Eulerian fluid and use stochastic Riemann optimization to obtain a low-dimensional bases that minimize the expected trajectory-wise dimension-reduction error over a given distribution of initial conditions. We show that such minimization is well-defined since the reduced trajectories are differentiable with respect to the subspace bases over the entire Grassmannian manifold, under proper choices of timestep sizes and numerical integrators. Finally, we propose a loss function measuring the trajectory-wise discrepancy between the original and reduced models. By tensor precomputation, we show that gradient information of such loss function can be evaluated efficiently over a long trajectory without time-integrating the high-dimensional dynamic system. Through evaluations on a row of simulation benchmarks, we show that our method reduces the discrepancy by 50-90 percent over conventional reduced models and we outperform PINNs by exactly preserving the time reversibility.