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Deep Learning · Generative Models and Autoencoders

Sepehr Dehdashtian, Gautam Sreekumar, Vishnu Boddeti

Images generated by text-to-image (T2I) models often exhibit visual biases and stereotypes of concepts such as culture and profession. Existing quantitative measures of stereotypes are based on statistical parity that does not align with the sociological definition of stereotypes and, therefore, incorrectly categorizes biases as stereotypes. Instead of oversimplifying stereotypes as biases, we propose a quantitative measure of stereotypes that aligns with its sociological definition. We then propose OASIS to measure the stereotypes in a generated dataset and understand their origins within the T2I model. OASIS includes two scores to measure stereotypes from a generated image dataset: **(M1)** Stereotype Score to measure the distributional violation of stereotypical attributes, and **(M2)** WALS to measure spectral variance in the images along a stereotypical attribute. OASISalso includes two methods to understand the origins of stereotypes in T2I models: **(U1)** StOP to discover attributes that the T2I model internally associates with a given concept, and **(U2)** SPI to quantify the emergence of stereotypical attributes in the latent space of the T2I model during image generation. Despite the considerable progress in image fidelity, using OASIS, we conclude that newer T2I models such as FLUX.1 and SDv3 contain strong stereotypical predispositions about concepts and still generate images with widespread stereotypical attributes. Additionally, the quantity of stereotypes worsens for nationalities with lower Internet footprints.

Social Aspects · Privacy-preserving Statistics and Machine Learning

Khanh Nguyen, Raouf Kerkouche, Mario Fritz, Dimosthenis Karatzas

Document Visual Question Answering (DocVQA) has introduced a new paradigm for end-to-end document understanding, and quickly became one of the standard benchmarks for multimodal LLMs. Automating document processing workflows, driven by DocVQA models, presents significant potential for many business sectors. However, documents tend to contain highly sensitive information, raising concerns about privacy risks associated with training such DocVQA models. One significant privacy vulnerability, exploited by the membership inference attack, is the possibility for an adversary to determine if a particular record was part of the model's training data. In this paper, we introduce two novel membership inference attacks tailored specifically to DocVQA models. These attacks are designed for two different adversarial scenarios: a white-box setting, where the attacker has full access to the model architecture and parameters, and a black-box setting, where only the model's outputs are available. Notably, our attacks assume the adversary lacks access to auxiliary datasets, which is more realistic in practice but also more challenging. Our unsupervised methods outperform existing state-of-the-art membership inference attacks across a variety of DocVQA models and datasets, demonstrating their effectiveness and highlighting the privacy risks in this domain.

Deep Learning · Everything Else

Dong Wang, Haris Šikić, Lothar Thiele, Olga Saukh

We introduce model folding, a novel data-free model compression technique that merges structurally similar neurons across layers, significantly reducing the model size without the need for fine-tuning or access to training data. Unlike existing methods, model folding preserves data statistics during compression by leveraging k-means clustering, and using novel data-free techniques to prevent variance collapse or explosion. Our theoretical framework and experiments across standard benchmarks, including ResNet18 and LLaMA-7B, demonstrate that model folding achieves comparable performance to data-driven compression techniques and outperforms recently proposed data-free methods, especially at high sparsity levels. This approach is particularly effective for compressing large-scale models, making it suitable for deployment in resource-constrained environments.

Deep Learning · Theory

Viet-Hoang Tran, Thanh Chu, Minh-Khoi Nguyen-Nhat, Trang Pham, Tam Le, Tan Nguyen

Sliced Optimal Transport (OT) simplifies the OT problem in high-dimensional spaces by projecting supports of input measures onto one-dimensional lines, then exploiting the closed-form expression of the univariate OT to reduce the computational burden of OT. Recently, the Tree-Sliced method has been introduced to replace these lines with more intricate structures, known as tree systems. This approach enhances the ability to capture topological information of integration domains in Sliced OT while maintaining low computational cost. Inspired by this approach, in this paper, we present an adaptation of tree systems on OT problem for measures supported on a sphere. As counterpart to the Radon transform variant on tree systems, we propose a novel spherical Radon transform, with a new integration domain called spherical trees. By leveraging this transform and exploiting the spherical tree structures, we derive closed-form expressions for OT problems on the sphere. Consequently, we obtain an efficient metric for measures on the sphere, named Spherical Tree-Sliced Wasserstein (STSW) distance. We provide an extensive theoretical analysis to demonstrate the topology of spherical trees, the well-definedness and injectivity of our Radon transform variant, which leads to an orthogonally invariant distance between spherical measures. Finally, we conduct a wide range of numerical experiments, including gradient flows and self-supervised learning, to assess the performance of our proposed metric, comparing it to recent benchmarks.

Social Aspects · Trustworthy Machine Learning

Thibaud Gloaguen, Nikola Jovanović, Robin Staab, Martin Vechev

Watermarking has emerged as a promising way to detect LLM-generated text, by augmenting LLM generations with later detectable signals. Recent work has proposed multiple families of watermarking schemes, several of which focus on preserving the LLM distribution. This distribution-preservation property is motivated by the fact that it is a tractable proxy for retaining LLM capabilities, as well as the inherently implied undetectability of the watermark by downstream users. Yet, despite much discourse around undetectability, no prior work has investigated the practical detectability of any of the current watermarking schemes in a realistic black-box setting. In this work we tackle this for the first time, developing rigorous statistical tests to detect the presence, and estimate parameters, of all three popular watermarking scheme families, using only a limited number of black-box queries. We experimentally confirm the effectiveness of our methods on a range of schemes and a diverse set of open-source models. Further, we validate the feasibility of our tests on real-world APIs. Our findings indicate that current watermarking schemes are more detectable than previously believed.

Applications · Health

Vasiliki Tassopoulou, Haochang Shou, Christos Davatzikos

Longitudinal biomedical studies monitor individuals over time to capture dynamics in brain development, disease progression, and treatment effects. However, estimating trajectories of brain biomarkers is challenging due to biological variability, inconsistencies in measurement protocols (e.g., differences in MRI scanners) as well as scarcity and irregularity in longitudinal measurements. Herein,we introduce a novel personalized deep kernel regression framework for forecasting brain biomarkers, with application to regional volumetric measurements. Our approach integrates two key components: a population model that captures brain trajectories from a large and diverse cohort, and a subject-specific model that captures individual trajectories. To optimally combine these, we propose Adaptive Shrinkage Estimation, which effectively balances population and subject-specific models. We assess our model’s performance through predictive accuracy metrics, uncertainty quantification, and validation against external clinical studies. Benchmarking against state-of-the-art statistical and machine learning models—including linear mixed effects models, generalized additive models, and deep learning methods—demonstrates the superior predictive performance of our approach. Additionally, we apply our method to predict trajectories of composite neuroimaging biomarkers, which highlights the versatility of our approach in modeling the progression of longitudinal neuroimaging biomarkers. Furthermore, validation on three external neuroimaging studies confirms the robustness of our method across different clinical contexts. We make the code available at https://github.com/vatass/AdaptiveShrinkageDKGP.

Theory · Probabilistic Methods

Vincent Plassier, Alexander Fishkov, Mohsen Guizani, Maxim Panov, Eric Moulines

We develop a new method for generating prediction sets that combines the flexibility of conformal methods with an estimate of the conditional distribution $\textup{P}_{Y \mid X}$. Existing methods, such as conformalized quantile regression and probabilistic conformal prediction, usually provide only a marginal coverage guarantee. In contrast, our approach extends these frameworks to achieve approximately conditional coverage, which is crucial for many practical applications. Our prediction sets adapt to the behavior of the predictive distribution, making them effective even under high heteroscedasticity. While exact conditional guarantees are infeasible without assumptions on the underlying data distribution, we derive non-asymptotic bounds that depend on the total variation distance of the conditional distribution and its estimate. Using extensive simulations, we show that our method consistently outperforms existing approaches in terms of conditional coverage, leading to more reliable statistical inference in a variety of applications.

Social Aspects · Fairness, Equity, Justice and Safety

Binwei Yao, Zefan Cai, Yun-Shiuan Chuang, Shanglin Yang, Ming Jiang, Diyi Yang, Junjie Hu

Preferences within a group of people are not uniform but follow a distribution. While existing alignment methods like Direct Preference Optimization (DPO) attempt to steer models to reflect human preferences, they struggle to capture the distributional pluralistic preferences within a group. These methods often skew toward dominant preferences, overlooking the diversity of opinions, especially when conflicting preferences arise. To address this issue, we propose Group Distributional Preference Optimization (GDPO), a novel framework that aligns language models with the distribution of preferences within a group by incorporating the concept of beliefs that shape individual preferences. GDPO calibrates a language model using statistical estimation of the group's belief distribution and aligns the model with belief-conditioned preferences, offering a more inclusive alignment framework than traditional methods. In experiments using both synthetic controllable opinion generation and real-world movie review datasets, we show that DPO fails to align with the targeted belief distributions, while GDPO consistently reduces this alignment gap during training. Additionally, our evaluation metrics demonstrate that GDPO outperforms existing approaches in aligning with group distributional preferences, marking a significant advance in pluralistic alignment.

Deep Learning · Large Language Models

Song Duong, Florian Le Bronnec, Alexandre Allauzen, Vincent Guigue, Alberto Lumbreras, Laure Soulier, patrick Gallinari

Large Language Models (LLMs), when used for conditional text generation, often produce hallucinations, i.e., information that is unfaithful or not grounded in the input context. This issue arises in typical conditional text generation tasks, such as text summarization and data-to-text generation, where the goal is to produce fluent text based on contextual input. When fine-tuned on specific domains, LLMs struggle to provide faithful answers to a given context, often adding information or generating errors. One underlying cause of this issue is that LLMs rely on statistical patterns learned from their training data. This reliance can interfere with the model's ability to stay faithful to a provided context, leading to the generation of ungrounded information. We build upon this observation and introduce a novel self-supervised method for generating a training set of unfaithful samples. We then refine the model using a training process that encourages the generation of grounded outputs over unfaithful ones, drawing on preference-based training. Our approach leads to significantly more grounded text generation, outperforming existing self-supervised techniques in faithfulness, as evaluated through automatic metrics, LLM-based assessments, and human evaluations.

Reinforcement Learning · Deep RL

Hojoon Lee, Dongyoon Hwang, Donghu Kim, Hyunseung Kim, Jun Jet Tai, Kaushik Subramanian, Peter Wurman, Jaegul Choo, Peter Stone, Takuma Seno

Recent advances in CV and NLP have been largely driven by scaling up the number of network parameters, despite traditional theories suggesting that larger networks are prone to overfitting.These large networks avoid overfitting by integrating components that induce a simplicity bias, guiding models toward simple and generalizable solutions. However, in deep RL, designing and scaling up networks have been less explored.Motivated by this opportunity, we present SimBa, an architecture designed to scale up parameters in deep RL by injecting a simplicity bias. SimBa consists of three components: (i) an observation normalization layer that standardizes inputs with running statistics, (ii) a residual feedforward block to provide a linear pathway from the input to output, and (iii) a layer normalization to control feature magnitudes. By scaling up parameters with SimBa, the sample efficiency of various deep RL algorithms—including off-policy, on-policy, and unsupervised methods—is consistently improved.Moreover, solely by integrating SimBa architecture into SAC, it matches or surpasses state-of-the-art deep RL methods with high computational efficiency across DMC, MyoSuite, and HumanoidBench.These results demonstrate SimBa's broad applicability and effectiveness across diverse RL algorithms and environments.

Social Aspects · Privacy-preserving Statistics and Machine Learning

Martin Pawelczyk, Jimmy Di, Yiwei Lu, Gautam Kamath, Ayush Sekhari, Seth Neel

We revisit the efficacy of several practical methods for approximate machine unlearning developed for large-scale deep learning. In addition to complying with data deletion requests, one often-cited potential application for unlearning methods is to remove the effects of poisoned data. We experimentally demonstrate that, while existing unlearning methods have been demonstrated to be effective in a number of settings, they fail to remove the effects of data poisoning across a variety of types of poisoning attacks (indiscriminate, targeted, and a newly-introduced Gaussian poisoning attack) and models (image classifiers and LLMs); even when granted a relatively large compute budget. In order to precisely characterize unlearning efficacy, we introduce new evaluation metrics for unlearning based on data poisoning. Our results suggest that a broader perspective, including a wider variety of evaluations, are required to avoid a false sense of confidence in machine unlearning procedures for deep learning without provable guarantees. Moreover, while unlearning methods show some signs of being useful to efficiently remove poisoned data without having to retrain, our work suggests that these methods are not yet ``ready for prime time,'' and currently provide limited benefit over retraining.

Miscellaneous Aspects of Machine Learning · General Machine Learning Techniques

Masanari Kimura, Takahiro Kawashima, Tasuku Soma, Hideitsu Hino

The Bregman divergence, which is generated from a convex function, is commonly used as a pseudo-distance for comparing vectors or functions in continuous spaces. In contrast, defining an analog of the Bregman divergence for discrete spaces is nontrivial. Iyer & Bilmes (2012b) considered Bregman divergences on discrete domains using submodular functions as generating functions, the discrete analogs of convex functions. In this paper, we further generalize this framework to cases where the generating function is neither submodular nor supermodular, thus increasing the flexibility and representational capacity of the resulting divergence, which we term the difference-of-submodular Bregman divergence. Additionally, we introduce a learnable form of this divergence using permutation-invariant neural networks (NNs) and demonstrate through experiments that it effectively captures key structural properties in discrete data. As a result, the proposed method significantly improves the performance of existing methods on tasks such as clustering and set retrieval problems. This work addresses the challenge of defining meaningful divergences in discrete settings and provides a new tool for tasks requiring structure-preserving distance measures.

Social Aspects · Privacy-preserving Statistics and Machine Learning

Yuechen Xie, Jie Song, Mengqi Xue, Haofei Zhang, Xingen Wang, Bingde Hu, Genlang Chen, Mingli Song

High-quality open-source datasets, which necessitate substantial efforts for curation, has become the primary catalyst for the swift progress of deep learning. Concurrently, protecting these datasets is paramount for the well-being of the data owner. Dataset ownership verification emerges as a crucial method in this domain, but existing approaches are often limited to supervised models and cannot be directly extended to increasingly popular unsupervised pre-trained models. In this work, we propose the first dataset ownership verification method tailored specifically for self-supervised pre-trained models by contrastive learning. Its primary objective is to ascertain whether a suspicious black-box backbone has been pre-trained on a specific unlabeled dataset, aiding dataset owners in upholding their rights. The proposed approach is motivated by our empirical insights that when models are trained with the target dataset, the unary and binary instance relationships within the embedding space exhibit significant variations compared to models trained without the target dataset. We validate the efficacy of this approach across multiple contrastive pre-trained models including SimCLR, BYOL, SimSiam, MOCO v3, and DINO. The results demonstrate that our method rejects the null hypothesis with a $p$-value markedly below $0.05$, surpassing all previous methodologies. Our code is available at https://github.com/xieyc99/DOV4CL.

Probabilistic Methods · Bayesian Models and Methods

Chukwudi Paul Obite, Zhi Chang, Keyan Wu, Shiwei Lan

The effectiveness of statistical and machine learning methods depends on how well data features are characterized. Developing informative and interpretable latent representations with controlled complexity is essential for visualizing data structure and for facilitating efficient model building through dimensionality reduction. Latent variable models, such as Gaussian Process Latent Variable Models (GP-LVM), have become popular for learning complex, nonlinear representations as alternatives to Principal Component Analysis (PCA). In this paper, we propose a novel class of latent variable models based on the recently introduced Q-exponential process (QEP), which generalizes GP-LVM with a tunable complexity parameter, $q>0$. Our approach, the \emph{Q-exponential Process Latent Variable Model (QEP-LVM)}, subsumes GP-LVM as a special case when $q=2$, offering greater flexibility in managing representation complexity while enhancing interpretability. To ensure scalability, we incorporate sparse variational inference within a Bayesian training framework. We establish connections between QEP-LVM and probabilistic PCA, demonstrating its superior performance through experiments on datasets such as the Swiss roll, oil flow, and handwritten digits.

Applications · Physics

Xiaoyuan Cheng, Yi He, Yiming Yang, Xiao Xue, Sibo Cheng, Daniel Giles, Xiaohang Tang, Yukun Hu

Learning long-term behaviors in chaotic dynamical systems, such as turbulent flows and climate modelling, is challenging due to their inherent instability and unpredictability. These systems exhibit positive Lyapunov exponents, which significantly hinder accurate long-term forecasting. As a result, understanding long-term statistical behavior is far more valuable than focusing on short-term accuracy. While autoregressive deep sequence models have been applied to capture long-term behavior, they often lead to exponentially increasing errors in learned dynamics. To address this, we shift the focus from simple prediction errors to preserving an invariant measure in dissipative chaotic systems. These systems have attractors, where trajectories settle, and the invariant measure is the probability distribution on attractors that remains unchanged under dynamics. Existing methods generate long trajectories of dissipative chaotic systems by aligning invariant measures, but it is not always possible to obtain invariant measures for arbitrary datasets. We propose the Poincaré Flow Neural Network (PFNN), a novel operator learning framework designed to capture behaviors of chaotic systems without any explicit knowledge of the invariant measure. PFNN employs an auto-encoder to map the chaotic system to a finite-dimensional feature space, effectively linearizing the chaotic evolution. It then learns the linear evolution operators to match the physical dynamics by addressing two critical properties in dissipative chaotic systems: (1) contraction, the system’s convergence toward its attractors, and (2) measure invariance, trajectories on the attractors following a probability distribution invariant to the dynamics. Our experiments on a variety of chaotic systems, including Lorenz systems, Kuramoto-Sivashinsky equation and Navier–Stokes equation, demonstrate that PFNN has more accurate predictions and physical statistics compared to competitive baselines including the Fourier Neural Operator and the Markov Neural Operator.

Social Aspects · Fairness, Equity, Justice and Safety

Charles Jones, Fabio De Sousa Ribeiro, Mélanie Roschewitz, Daniel Castro, Ben Glocker

We investigate the prominent class of fair representation learning methods for bias mitigation. Using causal reasoning to define and formalise different sources of dataset bias, we reveal important implicit assumptions inherent to these methods. We prove fundamental limitations on fair representation learning when evaluation data is drawn from the same distribution as training data and run experiments across a range of medical modalities to examine the performance of fair representation learning under distribution shifts. Our results explain apparent contradictions in the existing literature and reveal how rarely considered causal and statistical aspects of the underlying data affect the validity of fair representation learning. We raise doubts about current evaluation practices and the applicability of fair representation learning methods in performance-sensitive settings. We argue that fine-grained analysis of dataset biases should play a key role in the field moving forward.

Social Aspects · Privacy-preserving Statistics and Machine Learning

Maria Drencheva, Ivo Petrov, Maximilian Baader, Dimitar I. Dimitrov, Martin Vechev

Federated learning claims to enable collaborative model training among multiple clients with data privacy by transmitting gradient updates instead of the actual client data. However, recent studies have shown the client privacy is still at risk due to the, so called, gradient inversion attacks which can precisely reconstruct clients' text and image data from the shared gradient updates. While these attacks demonstrate severe privacy risks for certain domains and architectures, the vulnerability of other commonly-used data types, such as graph-structured data, remain under-explored. To bridge this gap, we present GRAIN, the first exact gradient inversion attack on graph data in the honest-but-curious setting that recovers both the structure of the graph and the associated node features. Concretely, we focus on Graph Convolutional Networks (GCN) and Graph Attention Networks (GAT) -- two of the most widely used frameworks for learning on graphs. Our method first utilizes the low-rank structure of GNN gradients to efficiently reconstruct and filter the client subgraphs which are then joined to complete the input graph. We evaluate our approach on molecular, citation, and social network datasets using our novel metric. We show that GRAIN reconstructs up to 80\% of all graphs exactly, significantly outperforming the baseline, which achieves up to 20\% correctly positioned nodes.

Theory · Probabilistic Methods

Peiyao Lai, Oren Mangoubi

Given a matrix $A \in \mathbb{R}^{m\times d}$ with singular values $\sigma_1\geq \cdots \geq \sigma_d$, and a random matrix $G \in \mathbb{R}^{m\times d}$ with iid $N(0,T)$ entries for some $T>0$, we derive new bounds on the Frobenius distance between subspaces spanned by the top-$k$ (right) singular vectors of $A$ and $A+G$. This problem arises in numerous applications in statistics where a data matrix may be corrupted by Gaussian noise, and in the analysis of the Gaussian mechanism in differential privacy, where Gaussian noise is added to data to preserve private information. We show that, for matrices $A$ where the gaps in the top-$k$ singular values are roughly $\Omega(\sigma_k-\sigma_{k+1})$ the expected Frobenius distance between the subspaces is $\tilde{O}(\frac{\sqrt{d}}{\sigma_k-\sigma_{k+1}} \times \sqrt{T})$, improving on previous bounds by a factor of $\frac{\sqrt{m}}{\sqrt{d}}$. To obtain our bounds we view the perturbation to the singular vectors as a diffusion process-- the Dyson-Bessel process-- and use tools from stochastic calculus to track the evolution of the subspace spanned by the top-$k$ singular vectors, which may be of independent interest.

Miscellaneous Aspects of Machine Learning · Transfer, Multitask and Meta-learning

Yuehan Qin, Yichi Zhang, Yi Nian, Xueying Ding, Yue Zhao

How can we automatically select an out-of-distribution (OOD) detection model for various underlying tasks? This is crucial for maintaining the reliability of open-world applications by identifying data distribution shifts, particularly in critical domains such as online transactions, autonomous driving, and real-time patient diagnosis. Despite the availability of numerous OOD detection methods, the challenge of selecting an optimal model for diverse tasks remains largely underexplored, especially in scenarios lacking ground truth labels. In this work, we introduce MetaOOD, the first zero-shot, unsupervised framework that utilizes meta-learning to select an OOD detection model automatically. As a meta-learning approach, MetaOOD leverages historical performance data of existing methods across various benchmark OOD detection datasets, enabling the effective selection of a suitable model for new datasets without the need for labeled data at the test time. To quantify task similarities more accurately, we introduce language model-based embeddings that capture the distinctive OOD characteristics of both datasets and detection models. Through extensive experimentation with 24 unique test dataset pairs to choose from among 11 OOD detection models, we demonstrate that MetaOOD significantly outperforms existing methods and only brings marginal time overhead. Our results, validated by Wilcoxon statistical tests, show that MetaOOD surpasses a diverse group of 11 baselines, including established OOD detectors and advanced unsupervised selection methods.

Applications · Chemistry and Drug Discovery

Raul Fernandez-Diaz, Hoang Thanh Lam, Vanessa Lopez, Denis Shields

Quantifying model generalization to out-of-distribution data has been a longstanding challenge in machine learning. Addressing this issue is crucial for leveraging machine learning in scientific discovery, where models must generalize to new molecules or materials. Current methods typically split data into train and test sets using various criteria — temporal, sequence identity, scaffold, or random cross-validation — before evaluating model performance. However, with so many splitting criteria available, existing approaches offer limited guidance on selecting the most appropriate one, and they do not provide mechanisms for incorporating prior knowledge about the target deployment distribution(s).To tackle this problem, we have developed a novel metric, AU-GOOD, which quantifies expected model performance under conditions of increasing dissimilarity between train and test sets, while also accounting for prior knowledge about the target deployment distribution(s), when available. This metric is broadly applicable to biochemical entities, including proteins, small molecules, nucleic acids, or cells; as long as a relevant similarity function is defined for them. Recognizing the wide range of similarity functions used in biochemistry, we propose criteria to guide the selection of the most appropriate metric for partitioning. We also introduce a new partitioning algorithm that generates more challenging test sets, and we propose statistical methods for comparing models based on AU-GOOD.Finally, we demonstrate the insights that can be gained from this framework by applying it to two different use cases: developing predictors for pharmaceutical properties of small molecules, and using protein language models as embeddings to build biophysical property predictors.