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Social Aspects · Fairness, Equity, Justice and Safety

Somnath Basu Roy Chowdhury, Krzysztof Choromanski, Arijit Sehanobish, Kumar Dubey, Snigdha Chaturvedi

Machine unlearning is the process of efficiently removing the influence of a training data instance from a trained machine learning model without retraining it from scratch. A popular subclass of unlearning approaches is exact machine unlearning, which focuses on techniques that explicitly guarantee the removal of the influence of a data instance from a model. Exact unlearning approaches use a machine learning model in which individual components are trained on disjoint subsets of the data. During deletion, exact unlearning approaches only retrain the affected components rather than the entire model. While existing approaches reduce retraining costs, it can still be expensive for an organization to retrain a model component as it requires halting a system in production, which leads to service failure and adversely impacts customers. To address these challenges, we introduce an exact unlearning framework -- Sequence-aware Sharded Sliced Training (S3T), which is designed to enhance the deletion capabilities of an exact unlearning system while minimizing the impact on model's performance. At the core of S3T, we utilize a lightweight parameter-efficient fine-tuning approach that enables parameter isolation by sequentially training layers with disjoint data slices. This enables efficient unlearning by simply deactivating the layers affected by data deletion. Furthermore, to reduce the retraining cost and improve model performance, we train the model on multiple data sequences, which allows S3T to handle an increased number of deletion requests. Both theoretically and empirically, we demonstrate that S3T attains superior deletion capabilities and enhanced performance compared to baselines across a wide range of settings.

Social Aspects · Fairness, Equity, Justice and Safety

Yubo Wang, Jianting Tang, Liu, Linli Xu

Large vision-language models (LVLMs) have demonstrated remarkable image understanding and dialogue capabilities, allowing them to handle a variety of visual question answering tasks. However, their widespread availability raises concerns about unauthorized usage and copyright infringement, where users or individuals can develop their own LVLMs by fine-tuning published models. In this paper, we propose a novel method called Parameter Learning Attack (PLA) for tracking the copyright of LVLMs without modifying the original model. Specifically, we construct adversarial images through targeted attacks against the original model, enabling it to generate specific outputs. To ensure these attacks remain effective on potential fine-tuned models to trigger copyright tracking, we allow the original model to learn the trigger images by updating parameters in the opposite direction during the adversarial attack process. Notably, the proposed method can be applied after the release of the original model, thus not affecting the model’s performance and behavior. To simulate real-world applications, we fine-tune the original model using various strategies across diverse datasets, creating a range of models for copyright verification. Extensive experiments demonstrate that our method can more effectively identify the original copyright of fine-tuned models compared to baseline methods. Therefore, this work provides a powerful tool for tracking copyrights and detecting unlicensed usage of LVLMs.

Applications · Computer Vision

Margret Keuper, Julia Grabinski, Janis Keuper

Recent work in neural networks for image classification has seen a strong tendency towards increasing the spatial context during encoding. Whether achieved through large convolution kernels or self-attention, models scale poorly with the increased spatial context, such that the improved model accuracy often comes at significant costs. In this paper, we propose a module for studying the effective filter size of convolutional neural networks (CNNs). To facilitate such a study, several challenges need to be addressed: (i) we need an effective means to train models with large filters (potentially as large as the input data) without increasing the number of learnable parameters, (ii) the employed convolution operation should be a plug-and-play module that can replace conventional convolutions in a CNN and allow for an efficient implementation in current frameworks, (iii) the study of filter sizes has to be decoupled from other aspects such as the network width or the number of learnable parameters, and (iv) the cost of the convolution operation itself has to remain manageable i.e.~we can not naïvely increase the size of the convolution kernel. To address these challenges, we propose to learn the frequency representations of filter weights as neural implicit functions, such that the better scalability of the convolution in the frequency domain can be leveraged. Additionally, due to the implementation of the proposed neural implicit function, even large and expressive spatial filters can be parameterized by only a few learnable weights. Interestingly, our analysis shows that, although the proposed networks could learn very large convolution kernels, the learned filters are well localized and relatively small in practice when transformed from the frequency to the spatial domain. We anticipate that our analysis of individually optimized filter sizes will allow for more efficient, yet effective, models in the future. Our code is available at https://github.com/GeJulia/NIFF .

Social Aspects · Accountability, Transparency and Interpretability

Siddhartha Gairola, Moritz Böhle, Francesco Locatello, Bernt Schiele

Post-hoc importance attribution methods are a popular tool for “explaining” Deep Neural Networks (DNNs) and are inherently based on the assumption that the explanations can be applied independently of how the models were trained. Contrarily, in this work we bring forward empirical evidence that challenges this very notion. Surprisingly, we discover a strong dependency on and demonstrate that the training details of a pre-trained model’s classification layer (<10% of model parameters) play a crucial role, much more than the pre-training scheme itself. This is of high practical relevance: (1) as techniques for pre-training models are becoming increasingly diverse, understanding the interplay between these techniques and attribution methods is critical; (2) it sheds light on an important yet overlooked assumption of post-hoc attribution methods which can drastically impact model explanations and how they are interpreted eventually. With this finding we also present simple yet effective adjustments to the classification layers, that can significantly enhance the quality of model explanations. We validate our findings across several visual pre-training frameworks (fully-supervised, self-supervised, contrastive vision-language training) and analyse how they impact explanations for a wide range of attribution methods on a diverse set of evaluation metrics.

Applications · Computer Vision

Haijin Zeng, Benteng Sun, Yongyong Chen, Jingyong Su, Yong Xu

Spectral Compressive Imaging (SCI) reconstruction is inherently ill-posed, offering multiple plausible solutions from a single observation. Traditional deterministic methods typically struggle to effectively recover high-frequency details. Although diffusion models offer promising solutions to this challenge, their application is constrained by the limited training data and high computational demands associated with multispectral images (MSIs), complicating direct training. To address these issues, we propose a novel Predict-and-unmixing-driven-Subspace-Refine framework (PSR-SCI). This framework begins with a cost-effective predictor that produces an initial, rough estimate of the MSI. Subsequently, we introduce a unmixing-driven reversible spectral embedding module that decomposes the MSI into subspace images and spectral coefficients. This decomposition facilitates the adaptation of pre-trained RGB diffusion models and focuses refinement processes on high-frequency details, thereby enabling efficient diffusion generation with minimal MSI data. Additionally, we design a high-dimensional guidance mechanism with imaging consistency to enhance the model's efficacy. The refined subspace image is then reconstructed back into an MSI using the reversible embedding, yielding the final MSI with full spectral resolution. Experimental results on the standard KAIST and zero-shot datasets NTIRE, ICVL, and Harvard show that PSR-SCI enhances visual quality and delivers PSNR and SSIM metrics comparable to existing diffusion, transformer, and deep unfolding techniques. This framework provides a robust alternative to traditional deterministic SCI reconstruction methods. Code and models are available at [https://github.com/SMARK2022/PSR-SCI](https://github.com/SMARK2022/PSR-SCI).

Leon Hetzel, Johanna Sommer, Bastian Rieck, Fabian Theis, Stephan Günnemann

Recent advances in machine learning for molecules exhibit great potential for facilitating drug discovery from in silico predictions.Most models for molecule generation rely on the decomposition of molecules into frequently occurring substructures (motifs), from which they generate novel compounds. While motif representations greatly aid in learning molecular distributions, such methods fail to represent substructures beyond their known motif set, posing a fundamental limitation for discovering novel compounds.To address this limitation and enhance structural expressivity, we propose to separate structure from features by abstracting motifs to scaffolds and, subsequently, allocating atom and bond types. To this end, we introduce a novel factorisation of the molecules' data distribution that considers the entire molecular context and facilitates learning adequate assignments of atoms and bonds to scaffolds. Complementary to this, we propose MAGNet, the first model to freely learn motifs. Importantly, we demonstrate that MAGNet's improved expressivity leads to molecules with more structural diversity and, at the same time, diverse atom and bond assignments.

Deep Learning · Large Language Models

Zongyue Qin, Ziniu Hu, Zifan He, Neha Prakriya, Jason Cong, Yizhou Sun

Large language models (LLMs) have achieved remarkable success across diverse tasks, yet their inference processes are hindered by substantial time and energy demands due to single-token generation at each decoding step. While previous methods such as speculative decoding mitigate these inefficiencies by producing multiple tokens per step, each token is still generated by its single-token distribution,thereby enhancing speed without improving effectiveness. In contrast, our work simultaneously enhances inference speed and improves the output effectiveness. We consider multi-token joint decoding (MTJD), which generates multiple tokens from their joint distribution at each iteration, theoretically reducing perplexity and enhancing task performance. However, MTJD suffers from the high cost of sampling from the joint distribution of multiple tokens. Inspired by speculative decoding, we introduce multi-token assisted decoding (MTAD), a novel framework designed to accelerate MTJD. MTAD leverages a smaller auxiliary model to approximate the joint distribution of a larger model, incorporating a verification mechanism that not only ensures the accuracy of this approximation, but also improves thedecoding efficiency over conventional speculative decoding. Theoretically, we demonstrate that MTAD closely approximates exact MTJD with bounded error. Empirical evaluations using Llama-2 and OPT models ranging from 13B to 70B parameters across various tasks reveal that MTAD reduces perplexity by 21.2% and improves downstream performance compared to standard single-token sampling.Furthermore, MTAD achieves a 1.42× speed-up and consumes 1.54× less energy than conventional speculative decoding methods. These results highlight MTAD’s ability to make multi-token joint decoding both effective and efficient, promoting more sustainable and high-performance deployment of LLMs.

Deep Learning · Other Representation Learning

Core Francisco Park, Andrew Lee, Ekdeep Singh Lubana, Yongyi Yang, Maya Okawa, Kento Nishi, Martin Wattenberg, Hidenori Tanaka

Recent work demonstrates that structured patterns in pretraining data influence how representations of different concepts are organized in a large language model’s (LLM) internals, with such representations then driving downstream abilities. Given the open-ended nature of LLMs, e.g., their ability to in-context learn novel tasks, we ask whether models can flexibly alter their semantically grounded organization of concepts. Specifically, if we provide in-context exemplars wherein a concept plays a different role than what the pretraining data suggests, can models infer these novel semantics and reorganize representations in accordance with them? To answer this question, we define a toy “graph tracing” task wherein the nodes of the graph are referenced via concepts seen during training (e.g., apple, bird, etc.), and the connectivity of the graph is defined via some predefined structure (e.g., a square grid). Given exemplars that indicate traces of random walks on the graph, we analyze intermediate representations of the model and find that as the amount of context is scaled, there is a sudden re-organization of representations according to the graph’s structure. Further, we find that when reference concepts have correlations in their semantics (e.g., Monday, Tuesday, etc.), the context-specified graph structure is still present in the representations, but is unable to dominate the pretrained structure. To explain these results, we analogize our task to energy minimization for a predefined graph topology, which shows getting non-trivial performance on the task requires for the model to infer a connected component. Overall, our findings indicate context-size may be an underappreciated scaling axis that can flexibly re-organize model representations, unlocking novel capabilities.

Deep Learning · Graph Neural Networks

Paolo Pellizzoni, Till Schulz, Karsten Borgwardt

Message passing graph neural networks (GNNs) are known to have limited expressive power in their ability to distinguish some non-isomorphic graphs.Because of this, it is well known that they are unable to detect or count arbitrary graph substructures (i.e., solving the subgraph isomorphism problem), a task that is of great importance for several types of graph-structured data. However, we observe that GNNs are in fact able to count graph patterns quite accurately across several real-world graph datasets.Motivated by this observation, we provide an analysis of the subgraph-counting capabilities of GNNs beyond the worst case, deriving several sufficient conditions for GNNs to be able to count subgraphs and, more importantly, to be able to sample-efficiently learn to count subgraphs. Moreover, we develop novel dynamic programming algorithms for solving the subgraph isomorphism problem on restricted classes of pattern and target graphs, and show that message-passing GNNs can efficiently simulate these dynamic programs. Finally, we empirically validate that our sufficient conditions for GNNs to count subgraphs hold on many real-world datasets, providing a theoretically-grounded explanation to our motivating observations.

Miscellaneous Aspects of Machine Learning · Online Learning, Active Learning and Bandits

Yuwei Luo, Mohsen Bayati

This paper is motivated by recent research in the $d$-dimensional stochastic linear bandit literature, which has revealed an unsettling discrepancy: algorithms like Thompson sampling and Greedy demonstrate promising empirical performance, yet this contrasts with their pessimistic theoretical regret bounds. The challenge arises from the fact that while these algorithms may perform poorly in certain problem instances, they generally excel in typical instances. To address this, we propose a new data-driven technique that tracks the geometric properties of the uncertainty ellipsoid around the main problem parameter. This methodology enables us to formulate a data-driven frequentist regret bound, which incorporates the geometric information, for a broad class of base algorithms, including Greedy, OFUL, and Thompson sampling. This result allows us to identify and ``course-correct" problem instances in which the base algorithms perform poorly. The course-corrected algorithms achieve the minimax optimal regret of order $\tilde{\mathcal{O}}(d\sqrt{T})$ for a $T$-period decision-making scenario, effectively maintaining the desirable attributes of the base algorithms, including their empirical efficacy. We present simulation results to validate our findings using synthetic and real data.

Applications · Computer Vision

Wesley Khademi, Li Fuxin

Recent point-based object completion methods have demonstrated the ability to accurately recover the missing geometry of partially observed objects. However, these approaches are not well-suited for completing objects within a scene, as they do not consider known scene constraints (e.g., other observed surfaces) in their completions and further expect the partial input to be in a canonical coordinate system, which does not hold for objects within scenes. While instance scene completion methods have been proposed for completing objects within a scene, they lag behind point-based object completion methods in terms of object completion quality and still do not consider known scene constraints during completion. To overcome these limitations, we propose a point cloud-based instance completion model that can robustly complete objects at arbitrary scales and pose in the scene. To enable reasoning at the scene level, we introduce a sparse set of scene constraints represented as point clouds and integrate them into our completion model via a cross-attention mechanism. To evaluate the instance scene completion task on indoor scenes, we further build a new dataset called ScanWCF, which contains labeled partial scans as well as aligned ground truth scene completions that are watertight and collision-free. Through several experiments, we demonstrate that our method achieves improved fidelity to partial scans, higher completion quality, and greater plausibility over existing state-of-the-art methods.

Deep Learning · Graph Neural Networks

Dexiong Chen, Till Schulz, Karsten Borgwardt

Message-passing graph neural networks (GNNs) excel at capturing local relationships but struggle with long-range dependencies in graphs. In contrast, graph transformers (GTs) enable global information exchange but often oversimplify the graph structure by representing graphs as sets of fixed-length vectors. This work introduces a novel architecture that overcomes the shortcomings of both approaches by combining the long-range information of random walks with local message passing. By treating random walks as sequences, our architecture leverages recent advances in sequence models to effectively capture long-range dependencies within these walks. Based on this concept, we propose a framework that offers (1) more expressive graph representations through random walk sequences, (2) the ability to utilize any sequence model for capturing long-range dependencies, and (3) the flexibility by integrating various GNN and GT architectures. Our experimental evaluations demonstrate that our approach achieves competitive performance on 19 graph and node benchmark datasets, notably outperforming existing methods by up to 13\% on the PascalVoc-SP and COCO-SP datasets.Code: https://github.com/BorgwardtLab/NeuralWalker

Deep Learning · Other Representation Learning

Derek Xu, Olcay Cirit, Reza Asadi, Yizhou Sun, Wei Wang

Recent benchmarks find In-Context Learning (ICL) outperforms both deep learning and tree-based algorithms on small tabular datasets. However, on larger datasets, ICL for tabular learning suffers in both efficiency and effectiveness. In terms of efficiency, transformers incur linear space and quadratic time complexity w.r.t. context size. In terms of effectiveness, contexts at inference encounter distribution shift compared to contexts from pretraining. We propose MixturePFN, which extends Sparse Mixture of Experts to the state-of-the-art ICL for tabular learning model. Specifically, MixturePFN finetunes a specialized ICL expert on each cluster of tabular data and routes new test samples to appropriate experts at inference. MixturePFN supports constant-size contexts by splitting large training datasets into more manageable clusters. MixturePFN addresses distribution shift by finetuning an expert on each training dataset cluster via bootstrapping. Extensive experimental results shows MixturePFN outperforms 19 baselines both in mean rank and as the Condorcet winner across 36 diverse tabular datasets under both accuracy and F1 score with statistical significance.

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.

Theory · Game Theory

Fan Yao, Yuwei Cheng, Ermin Wei, Haifeng Xu

We investigate the robustness of multi-agent learning in strongly monotone games with bandit feedback. While previous research has developed learning algorithms that achieve last-iterate convergence to the unique Nash equilibrium (NE) at a polynomial rate, we demonstrate that all such algorithms are vulnerable to adversaries capable of poisoning even a single agent's utility observations. Specifically, we propose an attacking strategy such that for any given time horizon $T$, the adversary can mislead any multi-agent learning algorithm to converge to a point other than the unique NE with a corruption budget that grows sublinearly in $T$. To further understand the inherent robustness of these algorithms, we characterize the fundamental trade-off between convergence speed and the maximum tolerable total utility corruptions for two example algorithms, including the state-of-the-art one. Our theoretical and empirical results reveal an intrinsic efficiency-robustness trade-off: the faster an algorithm converges, the more vulnerable it becomes to utility poisoning attacks. To the best of our knowledge, this is the first work to identify and characterize such a trade-off in the context of multi-agent learning.

Deep Learning · Theory

Yongyi Yang, Core Francisco Park, Ekdeep Singh Lubana, Maya Okawa, Wei Hu, Hidenori Tanaka

Prior work has shown that text-conditioned diffusion models can learn to identify and manipulate primitive concepts underlying a compositional data-generating process, enabling generalization to entirely novel, out-of-distribution compositions. Beyond performance evaluations, these studies develop a rich empirical phenomenology of learning dynamics, showing that models generalize sequentially, respecting the compositional hierarchy of the data-generating process. Moreover, concept-centric structures within the data significantly influence a model's speed of learning the ability to manipulate a concept.In this paper, we aim to better characterize these empirical results from a theoretical standpoint.Specifically, we propose an abstraction of prior work's compositional generalization problem by introducing a structured identity mapping (SIM) task, where a model is trained to learn the identity mapping on a Gaussian mixture with structurally organized centroids. We mathematically analyze the learning dynamics of neural networks trained on this SIM task and show that, despite its simplicity, SIM's learning dynamics capture and help explain key empirical observations on compositional generalization with diffusion models identified in prior work.Our theory also offers several new insights---e.g., we find a novel mechanism for non-monotonic learning dynamics of test loss in early phases of training.We validate our new predictions by training a text-conditioned diffusion model, bridging our simplified framework and complex generative models.Overall, this work establishes the SIM task as a meaningful theoretical abstraction of concept learning dynamics in modern generative models.

Reinforcement Learning · Deep RL

Théo Vincent, Fabian Wahren, Jan Peters, Boris Belousov, Carlo D&#x27;Eramo

Deep Reinforcement Learning (RL) is well known for being highly sensitive to hyperparameters, requiring practitioners substantial efforts to optimize them for the problem at hand. This also limits the applicability of RL in real-world scenarios. In recent years, the field of automated Reinforcement Learning (AutoRL) has grown in popularity by trying to address this issue. However, these approaches typically hinge on additional samples to select well-performing hyperparameters, hindering sample-efficiency and practicality. Furthermore, most AutoRL methods are heavily based on already existing AutoML methods, which were originally developed neglecting the additional challenges inherent to RL due to its non-stationarities. In this work, we propose a new approach for AutoRL, called _Adaptive $Q$-Network_ (AdaQN), that is tailored to RL to take into account the non-stationarity of the optimization procedure without requiring additional samples. AdaQN learns several $Q$-functions, each one trained with different hyperparameters, which are updated online using the $Q$-function with the smallest approximation error as a shared target. Our selection scheme simultaneously handles different hyperparameters while coping with the non-stationarity induced by the RL optimization procedure and being orthogonal to any critic-based RL algorithm. We demonstrate that AdaQN is theoretically sound and empirically validate it in MuJoCo control problems and Atari $2600$ games, showing benefits in sample-efficiency, overall performance, robustness to stochasticity and training stability. Our code is available at *https://github.com/theovincent/AdaDQN*.

Deep Learning · Graph Neural Networks

Olga Solodova, Nick Richardson, Deniz Oktay, Ryan P Adams

Graph neural networks (GNNs) appear to be powerful tools to learn state representations for agents in distributed, decentralized multi-agent systems, but generate catastrophically incorrect predictions when nodes update asynchronously during inference. This failure under asynchrony effectively excludes these architectures from many potential applications where synchrony is difficult or impossible to enforce, e.g., robotic swarms or sensor networks. In this work we identify ''implicitly-defined'' GNNs as a class of architectures which is provably robust to asynchronous ''hogwild'' inference, adapting convergence guarantees from work in asynchronous and distributed optimization. We then propose a novel implicitly-defined GNN architecture, which we call an energy GNN. We show that this architecture outperforms other GNNs from this class on a variety of synthetic tasks inspired by multi-agent systems.

Deep Learning · Theory

Chenyang Zhang, Xuran Meng, Yuan Cao

Transformers have demonstrated remarkable success across various applications. However, the success of transformers have not been understood in theory. In this work, we give a case study of how transformers can be trained to learn a classic statistical model with "group sparsity", where the input variables form multiple groups, and the label only depends on the variables from one of the groups. We theoretically demonstrate that, a one-layer transformer trained by gradient descent can correctly leverage the attention mechanism to select variables, disregarding irrelevant ones and focusing on those beneficial for classification. We also demonstrate that a well-pretrained one-layer transformer can be adapted to new downstream tasks to achieve good prediction accuracy with a limited number of samples. Our study sheds light on how transformers effectively learn structured data.