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Applications · Neuroscience, Cognitive Science

Shanglin Li, Motoaki Kawanabe, Reinmar Kobler

The non-stationary nature of electroencephalography (EEG) introduces distribution shifts across domains (e.g., days and subjects), posing a significant challenge to EEG-based neurotechnology generalization.Without labeled calibration data for target domains, the problem is a source-free unsupervised domain adaptation (SFUDA) problem.For scenarios with constant label distribution, Riemannian geometry-aware statistical alignment frameworks on the symmetric positive definite (SPD) manifold are considered state-of-the-art.However, many practical scenarios, including EEG-based sleep staging, exhibit label shifts.Here, we propose a geometric deep learning framework for SFUDA problems under specific distribution shifts, including label shifts.We introduce a novel, realistic generative model and show that prior Riemannian statistical alignment methods on the SPD manifold can compensate for specific marginal and conditional distribution shifts but hurt generalization under label shifts.As a remedy, we propose a parameter-efficient manifold optimization strategy termed SPDIM.SPDIM uses the information maximization principle to learn a single SPD-manifold-constrained parameter per target domain.In simulations, we demonstrate that SPDIM can compensate for the shifts under our generative model.Moreover, using public EEG-based brain-computer interface and sleep staging datasets, we show that SPDIM outperforms prior approaches.

Theory · Domain Adaptation and Transfer Learning

Zhen Zhang, Xin Liu, Shaoli Wang, Jiaye Teng

Covariate shift occurs when the distribution of input features differs between the training and testing phases. In covariate shift, estimating an unknown function's moment is a classical problem that remains under-explored, despite its common occurrence in real-world scenarios. In this paper, we investigate the minimax lower bound of the problem when the source and target distributions are known. To achieve the minimax optimal bound (up to a logarithmic factor), we propose a two-stage algorithm. Specifically, it first trains an optimal estimator for the function under the source distribution, and then uses a likelihood ratio reweighting procedure to calibrate the moment estimator. In practice, the source and target distributions are typically unknown, and estimating the likelihood ratio may be unstable. To solve this problem, we propose a truncated version of the estimator that ensures double robustness and provide the corresponding upper bound. Extensive numerical studies on synthetic examples confirm our theoretical findings and further illustrate the effectiveness of our proposed method.

Probabilistic Methods · Gaussian Processes

Ameer Qaqish, Didong Li

Gaussian processes (GPs) are widely recognized for their robustness and flexibility across various domains, including machine learning, time series, spatial statistics, and biomedicine. In addition to their common usage in regression tasks, GP kernel parameters are frequently interpreted in various applications. For example, in spatial transcriptomics, estimated kernel parameters are used to identify spatial variable genes, which exhibit significant expression patterns across different tissue locations. However, before these parameters can be meaningfully interpreted, it is essential to establish their identifiability. Existing studies of GP parameter identifiability have focused primarily on Mat\'ern-type kernels, as their spectral densities allow for more established mathematical tools. In many real-world applications, particuarly in time series analysis, other kernels such as the squared exponential, periodic, and rational quadratic kernels, as well as their combinations, are also widely used. These kernels share the property of being holomorphic around zero, and their parameter identifiability remains underexplored.In this paper, we bridge this gap by developing a novel theoretical framework for determining kernel parameter identifiability for kernels holomorphic near zero. Our findings enable practitioners to determine which parameters are identifiable in both existing and newly constructed kernels, supporting application-specific interpretation of the identifiable parameters, and highlighting non-identifiable parameters that require careful interpretation.

Deep Learning · Other Representation Learning

Krunoslav Lehman Pavasovic, Giulio Biroli, Levent Sagun

In this paper, we leverage existing statistical methods to better understand feature learning from data. We tackle this by modifying the model-free variable selection method, Feature Ordering by Conditional Independence (FOCI), which is introduced in Azadkia & Chatterjee (2021). While FOCI is based on a non-parametric coefficient of conditional dependence, we introduce its parametric, differentiable approximation. With this approximate coefficient of correlation, we present a new algorithm called difFOCI, which is applicable to a wider range of machine learning problems thanks to its differentiable nature and learnable parameters. We present difFOCI in three contexts: (1) as a variable selection method with baseline comparisons to FOCI, (2) as a trainable model parametrized with a neural network, and (3) as a generic, widely applicable neural network regularizer, one that improves feature learning with better management of spurious correlations. We evaluate difFOCI on increasingly complex problems ranging from basic variable selection in toy examples to saliency map comparisons in convolutional networks. We then show how difFOCI can be incorporated in the context of fairness to facilitate classifications without relying on sensitive data.

Miscellaneous Aspects of Machine Learning · Causality

Haining Yu, Yizhou Sun

We present unexpected findings from a large-scale benchmark study evaluating Conditional Average Treatment Effect (CATE) estimation algorithms. By running 16 modern CATE models across 43,200 datasets, we find that: (a) 62\% of CATE estimates have a higher Mean Squared Error (MSE) than a trivial zero-effect predictor, rendering them ineffective; (b) in datasets with at least one useful CATE estimate, 80\% still have higher MSE than a constant-effect model; and (c) Orthogonality-based models outperform other models only 30\% of the time, despite widespread optimism about their performance. These findings expose significant limitations in current CATE models and suggest ample opportunities for further research.Our findings stem from a novel application of \textit{observational sampling}, originally developed to evaluate Average Treatment Effect (ATE) estimates from observational methods with experiment data. To adapt observational sampling for CATE evaluation, we introduce a statistical parameter, $Q$, equal to MSE minus a constant and preserves the ranking of models by their MSE. We then derive a family of sample statistics, collectively called $\hat{Q}$, that can be computed from real-world data. We prove that $\hat{Q}$ is a consistent estimator of $Q$ under mild technical conditions. When used in observational sampling, $\hat{Q}$ is unbiased and asymptotically selects the model with the smallest MSE. To ensure the benchmark reflects real-world heterogeneity, we handpick datasets where outcomes come from field rather than simulation. By combining the new observational sampling method, new statistics, and real-world datasets, the benchmark provides a unique perspective on CATE estimator performance and uncover gaps in capturing real-world heterogeneity.

Social Aspects · Privacy-preserving Statistics and Machine Learning

Weiwei Kong, Andres Munoz medina, Mónica Ribero

Unsupervised pre-training is a common step in developing computer vision models and large language models. In this setting, the absence of labels requires the use of similarity-based loss functions, such as the contrastive loss, that favor minimizing the distance between similar inputs and maximizing the distance between distinct inputs. As privacy concerns mount, training these models using differential privacy has become more important. However, due to how inputs are generated for these losses, one of their undesirable properties is that their $L_2$ sensitivity grows with the batch size. This property is particularly disadvantageous for differentially private training methods, such as DP-SGD. To overcome this issue, we develop a new DP-SGD variant for similarity based loss functions --- in particular, the commonly-used contrastive loss --- that manipulates gradients of the objective function in a novel way to obtain a sensitivity of the summed gradient that is $O(1)$ for batch size $n$. We test our DP-SGD variant on some CIFAR-10 pre-training and CIFAR-100 finetuning tasks and show that, in both tasks, our method's performance comes close to that of a non-private model and generally outperforms DP-SGD applied directly to the contrastive loss.

Social Aspects · Privacy-preserving Statistics and Machine Learning

Zhihao Zhu, Yi Yang, Defu Lian

Training Data Detection (TDD) is a task aimed at determining whether a specific data instance is used to train a machine learning model. In the computer security literature, TDD is also referred to as Membership Inference Attack (MIA). Given its potential to assess the risks of training data breaches, ensure copyright authentication, and verify model unlearning, TDD has garnered significant attention in recent years, leading to the development of numerous methods. Despite these advancements, there is no comprehensive benchmark to thoroughly evaluate the effectiveness of TDD methods.In this work, we introduce TDDBench, which consists of 13 datasets spanning three data modalities: image, tabular, and text. We benchmark 21 different TDD methods across four detection paradigms and evaluate their performance from five perspectives: average detection performance, best detection performance, memory consumption, and computational efficiency in both time and memory. With TDDBench, researchers can identify bottlenecks and areas for improvement in TDD algorithms, while practitioners can make informed trade-offs between effectiveness and efficiency when selecting TDD algorithms for specific use cases. Our extensive experiments also reveal the generally unsatisfactory performance of TDD algorithms across different datasets. To enhance accessibility and reproducibility, we open-source TDDBench for the research community at https://github.com/zzh9568/TDDBench.

Deep Learning · Algorithms

Shireen Kudukkil Manchingal, Muhammad Mubashar, Kaizheng Wang, Keivan Shariatmadar, Fabio Cuzzolin

Machine learning is increasingly deployed in safety-critical domains where erroneous predictions may lead to potentially catastrophic consequences, highlighting the need for learning systems to be aware of how confident they are in their own predictions: in other words, 'to know when they do not know’. In this paper, we propose a novel Random-Set Neural Network (RS-NN) approach to classification which predicts *belief functions* (rather than classical probability vectors) over the class list using the mathematics of *random sets*, i.e., distributions over the collection of *sets* of classes. RS-NN encodes the 'epistemic' uncertainty induced by training sets that are insufficiently representative or limited in size via the size of the convex set of probability vectors associated with a predicted belief function. Our approach outperforms state-of-the-art Bayesian and Ensemble methods in terms of accuracy, uncertainty estimation and out-of-distribution (OoD) detection on multiple benchmarks (CIFAR-10 vs SVHN/Intel-Image, MNIST vs FMNIST/KMNIST, ImageNet vs ImageNet-O). RS-NN also scales up effectively to large-scale architectures (e.g. WideResNet-28-10, VGG16, Inception V3, EfficientNetB2 and ViT-Base-16),exhibits remarkable robustness to adversarial attacks and can provide statistical guarantees in a conformal learning setting.

Applications · Genetics, Cell Biology, Health, etc

Xingyu Su, Haiyang Yu, Degui Zhi, Shuiwang Ji

We consider the problem of predicting gene expressions from DNA sequences. A key challenge of this task is to find the regulatory elements that control gene expressions. Here, we introduce Seq2Exp, a Sequence to Expression network explicitly designed to discover and extract regulatory elements that drive target gene expression, enhancing the accuracy of the gene expression prediction. Our approach captures the causal relationship between epigenomic signals, DNA sequences and their associated regulatory elements. Specifically, we propose to decompose the epigenomic signals and the DNA sequence conditioned on the causal active regulatory elements, and apply an information bottleneck with the Beta distribution to combine their effects while filtering out non-causal components. Our experiments demonstrate that Seq2Exp outperforms existing baselines in gene expression prediction tasks and discovers influential regions compared to commonly used statistical methods for peak detection such as MACS3. The source code is released as part of the AIRS library (https://github.com/divelab/AIRS/).

Social Aspects · Privacy-preserving Statistics and Machine Learning

Jun Luo, Chen Chen, Shandong Wu

Federated prompt learning benefits federated learning with CLIP-like Vision-Language Model's (VLM's) robust representation learning ability through prompt learning. However, current federated prompt learning methods are habitually restricted to the traditional FL paradigm, where the participating clients are generally only allowed to download a single globally aggregated model from the server. While justifiable for training full-sized models under federated settings, in this work, we argue that this paradigm is ill-suited for lightweight prompts. By facilitating the clients to download multiple pre-aggregated prompts as fixed non-local experts, we propose Personalized Federated Mixture of Adaptive Prompts (pFedMoAP), a novel FL framework that personalizes the prompt learning process through the lens of Mixture of Experts (MoE). pFedMoAP implements a local attention-based gating network that learns to generate enhanced text features for better alignment with local image data, benefiting from both local and downloaded non-local adaptive prompt experts. Extensive experiments on 9 datasets under various federated settings demonstrate the efficacy of the proposed pFedMoAP algorithm. The code is available at https://github.com/ljaiverson/pFedMoAP.

Deep Learning · Theory

Siyu Chen, Beining Wu, Miao Lu, Zhuoran Yang, Tianhao Wang

In this work, we tackle the following question: Can neural networks trained with gradient-based methods achieve the optimal statistical-computational tradeoff in learning Gaussian single-index models? Prior research has shown that any polynomial-time algorithm under the statistical query (SQ) framework requires $\Omega(d^{s^\star/2}\lor d)$ samples, where $s^\star$ is the generative exponent representing the intrinsic difficulty of learning the underlying model.However, it remains unknown whether neural networks can achieve this sample complexity. Inspired by prior techniques such as label transformation and landscape smoothing for learning single-index models, we propose a unified gradient-based algorithm for training a two-layer neural network in polynomial time.Our method is adaptable to a variety of loss and activation functions, covering a broad class of existing approaches.We show that our algorithm learns a feature representation that strongly aligns with the unknown signal $\theta^\star$, with sample complexity $\tilde O (d^{s^\star/2} \lor d)$, matching the SQ lower bound up to a polylogarithmic factor for all generative exponents $s^\star\geq 1$.Furthermore, we extend our approach to the setting where $\theta^\star$ is $k$-sparse for $k = o(\sqrt{d})$ by introducing a novel weight perturbation technique that leverages the sparsity structure. We derive a corresponding SQ lower bound of order $\tilde\Omega(k^{s^\star})$, matched by our method up to a polylogarithmic factor.Our framework, especially the weight perturbation technique, is of independent interest, and suggests potential gradient-based solutions to other problems such as sparse tensor PCA.

Siyu Chen, Beining Wu, Miao Lu, Zhuoran Yang, Tianhao Wang

In this work, we tackle the following question: Can neural networks trained with gradient-based methods achieve the optimal statistical-computational tradeoff in learning Gaussian single-index models? Prior research has shown that any polynomial-time algorithm under the statistical query (SQ) framework requires $\Omega(d^{s^\star/2}\lor d)$ samples, where $s^\star$ is the generative exponent representing the intrinsic difficulty of learning the underlying model.However, it remains unknown whether neural networks can achieve this sample complexity. Inspired by prior techniques such as label transformation and landscape smoothing for learning single-index models, we propose a unified gradient-based algorithm for training a two-layer neural network in polynomial time.Our method is adaptable to a variety of loss and activation functions, covering a broad class of existing approaches.We show that our algorithm learns a feature representation that strongly aligns with the unknown signal $\theta^\star$, with sample complexity $\tilde O (d^{s^\star/2} \lor d)$, matching the SQ lower bound up to a polylogarithmic factor for all generative exponents $s^\star\geq 1$.Furthermore, we extend our approach to the setting where $\theta^\star$ is $k$-sparse for $k = o(\sqrt{d})$ by introducing a novel weight perturbation technique that leverages the sparsity structure. We derive a corresponding SQ lower bound of order $\tilde\Omega(k^{s^\star})$, matched by our method up to a polylogarithmic factor.Our framework, especially the weight perturbation technique, is of independent interest, and suggests potential gradient-based solutions to other problems such as sparse tensor PCA.

Yaochen Zhu, Jing Ma, Liang Wu, Qi Guo, Liangjie Hong, Jundong Li

Causal inference from observational data has attracted considerable attention among researchers. One main obstacle is the handling of confounders. As direct measurement of confounders may not be feasible, recent methods seek to address the confounding bias via proxy variables, i.e., covariates postulated to be conducive to the inference of latent confounders. However, the selected proxies may scramble both confounders and post-treatment variables in practice, which risks biasing the estimation by controlling for variables affected by the treatment. In this paper, we systematically investigate the bias due to latent post-treatment variables, i.e., latent post-treatment bias, in causal effect estimation. Specifically, we first derive the bias when selected proxies scramble both latent confounders and post-treatment variables, which we demonstrate can be arbitrarily bad. We then propose a Confounder-identifiable VAE (CiVAE) to address the bias. Based on a mild assumption that the prior of latent variables that generate the proxy belongs to a general exponential family with at least one invertible sufficient statistic in the factorized part, CiVAE individually identifies latent confounders and latent post-treatment variables up to bijective transformations. We then prove that with individual identification, the intractable disentanglement problem of latent confounders and post-treatment variables can be transformed into a tractable independence test problem despite arbitrary dependence may exist among them. Finally, we prove that the true causal effects can be unbiasedly estimated with transformed confounders inferred by CiVAE. Experiments on both simulated and real-world datasets demonstrate significantly improved robustness of CiVAE.

Applications · Computer Vision

Yanjie Wang, Liqun Chen, Tianming Zhao, Tao Zhang, Guodong Wang, Luxin Yan, Sheng Zhong, Jiahuan Zhou, Xu Zou

Incremental object detection (IOD), surpassing simple classification, requires the simultaneous overcoming of catastrophic forgetting in both recognition and localization tasks, primarily due to the significantly higher feature space complexity. Integrating Knowledge Distillation (KD) would mitigate the occurrence of catastrophic forgetting. However, the challenge of knowledge shift caused by invisible previous task data hampers existing KD-based methods, leading to limited improvements in IOD performance. This paper aims to alleviate knowledge shift by enhancing the accuracy and granularity in describing complex high-dimensional feature spaces. To this end, we put forth a novel higher-dimension-prototype learning approach for KD-based IOD, enabling a more flexible, accurate, and fine-grained representation of feature distributions without the need to retain any previous task data. Existing prototype learning methods calculate feature centroids or statistical Gaussian distributions as prototypes, disregarding actual irregular distribution information or leading to inter-class feature overlap, which is not directly applicable to the more difficult task of IOD with complex feature space. To address the above issue, we propose a Gaussian Mixture Distribution-based Prototype (GMDP), which explicitly models the distribution relationships of different classes by directly measuring the likelihood of embedding from new and old models into class distribution prototypes in a higher dimension manner. Specifically, GMDP dynamically adapts the component weights and corresponding means/variances of class distribution prototypes to represent both intra-class and inter-class variability more accurately. Progressing into a new task, GMDP constrains the distance between the distribution of new and previous task classes, minimizing overlap with existing classes and thus striking a balance between stability and adaptability. GMDP can be readily integrated into existing IOD methods to enhance performance further. Extensive experiments on the PASCAL VOC and MS-COCO show that our method consistently exceeds four baselines by a large margin and significantly outperforms other SOTA results under various settings.

Reinforcement Learning · Batch/Offline

Hyungkyu Kang, Min-hwan Oh

In this paper, we study offline preference-based reinforcement learning (PbRL), where learning is based on pre-collected preference feedback over pairs of trajectories. While offline PbRL has demonstrated remarkable empirical success, existing theoretical approaches face challenges in ensuring conservatism under uncertainty, requiring computationally intractable confidence set constructions. We address this limitation by proposing Adversarial Preference-based Policy Optimization (APPO), a computationally efficient algorithm for offline PbRL that guarantees sample complexity bounds without relying on explicit confidence sets. By framing PbRL as a two-player game between a policy and a model, our approach enforces conservatism in a tractable manner. Using standard assumptions on function approximation and bounded trajectory concentrability, we derive a sample complexity bound. To our knowledge, APPO is the first offline PbRL algorithm to offer both statistical efficiency and practical applicability. Experimental results on continuous control tasks demonstrate that APPO effectively learns from complex datasets, showing comparable performance with existing state-of-the-art methods.

Mario Lino, Tobias Pfaff, Nils Thuerey

Physical systems with complex unsteady dynamics, such as fluid flows, are often poorly represented by a single mean solution. For many practical applications, it is crucial to access the full distribution of possible states, from which relevant statistics (e.g., RMS and two-point correlations) can be derived. Here, we propose a graph-based latent diffusion model that enables direct sampling of states from their equilibrium distribution, given a mesh discretization of the system and its physical parameters. This allows for the efficient computation of flow statistics without running long and expensive numerical simulations. The graph-based structure enables operations on unstructured meshes, which is critical for representing complex geometries with spatially localized high gradients, while latent-space diffusion modeling with a multi-scale GNN allows for efficient learning and inference of entire distributions of solutions. A key finding of our work is that the proposed networks can accurately learn full distributions even when trained on incomplete data from relatively short simulations. We apply this method to a range of fluid dynamics tasks, such as predicting pressure distributions on 3D wing models in turbulent flow, demonstrating both accuracy and computational efficiency in challenging scenarios. The ability to directly sample accurate solutions, and capturing their diversity from short ground-truth simulations, is highly promising for complex scientific modeling tasks.

Deep Learning · Large Language Models

Qi Le, Enmao Diao, Ziyan Wang, Xinran Wang, Jie Ding, Li Yang, Ali Anwar

We introduce Probe Pruning (PP), a novel framework for online, dynamic, structured pruning of Large Language Models (LLMs) applied in a batch-wise manner. PP leverages the insight that not all samples and tokens contribute equally to the model's output, and probing a small portion of each batch effectively identifies crucial weights, enabling tailored dynamic pruning for different batches. It comprises three main stages: probing, history-informed pruning, and full inference. In the probing stage, PP selects a small yet crucial set of hidden states, based on residual importance, to run a few model layers ahead. During the history-informed pruning stage, PP strategically integrates the probing states with historical states. Subsequently, it structurally prunes weights based on the integrated states and the PP importance score, a metric developed specifically to assess the importance of each weight channel in maintaining performance. In the final stage, full inference is conducted on the remaining weights. A major advantage of PP is its compatibility with existing models, as it operates without requiring additional neural network modules or fine-tuning. Comprehensive evaluations of PP on LLaMA-2/3 and OPT models reveal that even minimal probing—using just 1.5% of FLOPs—can substantially enhance the efficiency of structured pruning of LLMs. For instance, when evaluated on LLaMA-2-7B with WikiText2, PP achieves a 2.56 times lower ratio of performance degradation per unit of latency reduction compared to the state-of-the-art method at a 40\% pruning ratio.

Probabilistic Methods · Bayesian Models and Methods

Nikita Kotelevskii, Vladimir Kondratyev, Martin Takáč, Eric Moulines, Maxim Panov

There are various measures of predictive uncertainty in the literature, but their relationships to each other remain unclear. This paper uses a decomposition of statistical pointwise risk into components associated with different sources of predictive uncertainty: namely, aleatoric uncertainty (inherent data variability) and epistemic uncertainty (model-related uncertainty). Together with Bayesian methods applied as approximations, we build a framework that allows one to generate different predictive uncertainty measures.We validate measures, derived from our framework on image datasets by evaluating its performance in detecting out-of-distribution and misclassified instances using the AUROC metric. The experimental results confirm that the measures derived from our framework are useful for the considered downstream tasks.

Deep Learning · Large Language Models

Siavash Ameli, Siyuan Zhuang, Ion Stoica, Michael W Mahoney

Large language models (LLMs) have transformed natural language processing, with frameworks like Chatbot Arena providing pioneering platforms for evaluating these models. By facilitating millions of pairwise comparisons based on human judgments, Chatbot Arena has become a cornerstone in LLM evaluation, offering rich datasets for ranking models in open-ended conversational tasks. Building upon this foundation, we propose a statistical framework that incorporates key advancements to address specific challenges in pairwise comparison analysis. First, we introduce a factored tie model that enhances the ability to handle ties—an integral aspect of human-judged comparisons—significantly improving the model's fit to observed data. Second, we extend the framework to model covariance between competitors, enabling deeper insights into performance relationships and facilitating intuitive groupings into performance tiers. Third, we resolve optimization challenges arising from parameter non-uniqueness by introducing novel constraints, ensuring stable and interpretable parameter estimation. Through rigorous evaluation and extensive experimentation, our framework demonstrates substantial improvements over existing methods in modeling pairwise comparison data. To support reproducibility and practical adoption, we release leaderbot, an open-source Python package implementing our models and analyses.

Deep Learning · Large Language Models

Negin Raoof, Litu Rout, Giannis Daras, sujay sanghavi, Constantine Caramanis, Sanjay Shakkottai, Alex Dimakis

In pretraining data detection, the goal is to detect whether a given sentence is in the dataset used for training a Large Language Model LLM). Recent methods (such as Min-K % and Min-K%++) reveal that most training corpora are likely contaminated with both sensitive content and evaluation benchmarks, leading to inflated test set performance. These methods sometimes fail to detect samples from the pretraining data, primarily because they depend on statistics composed of causal token likelihoods. We introduce Infilling Score, a new test-statistic based on non-causal token likelihoods. Infilling Score can be computed for autoregressive models without re-training using Bayes rule. A naive application of Bayes rule scales linearly with the vocabulary size. However, we propose a ratio test-statistic whose computation is invariant to vocabulary size. Empirically, our method achieves a significant accuracy gain over state-of-the-art methods including Min-K%, and Min-K%++ on the WikiMIA benchmark across seven models with different parameter sizes. Further, we achieve higher AUC compared to reference-free methods on the challenging MIMIR benchmark. Finally, we create a benchmark dataset consisting of recent data sources published after the release of Llama-3; this benchmark provides a statistical baseline to indicate potential corpora used for Llama-3 training.