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Miscellaneous Aspects of Machine Learning · Unsupervised and Semi-supervised Learning

Kazuki Adachi, Shin'ya Yamaguchi, Atsutoshi Kumagai, Tomoki Hamagami

This paper investigates test-time adaptation (TTA) for regression, where a regression model pre-trained in a source domain is adapted to an unknown target distribution with unlabeled target data.Although regression is one of the fundamental tasks in machine learning, most of the existing TTA methods have classification-specific designs, which assume that models output class-categorical predictions, whereas regression models typically output only single scalar values.To enable TTA for regression, we adopt a feature alignment approach, which aligns the feature distributions between the source and target domains to mitigate the domain gap.However, we found that naive feature alignment employed in existing TTA methods for classification is ineffective or even worse for regression because the features are distributed in a small subspace and many of the raw feature dimensions have little significance to the output.For an effective feature alignment in TTA for regression, we propose Significant-subspace Alignment (SSA).SSA consists of two components: subspace detection and dimension weighting.Subspace detection finds the feature subspace that is representative and significant to the output.Then, the feature alignment is performed in the subspace during TTA.Meanwhile, dimension weighting raises the importance of the dimensions of the feature subspace that have greater significance to the output.We experimentally show that SSA outperforms various baselines on real-world datasets.The code is available at https://github.com/kzkadc/regression-tta.

Social Aspects · Trustworthy Machine Learning

Hongfu Liu, Hengguan Huang, Xiangming Gu, Hao Wang, Ye Wang

Large language models (LLMs) pose significant risks due to the potential for generating harmful content or users attempting to evade guardrails. Existing studies have developed LLM-based guard models designed to moderate the input and output of threat LLMs, ensuring adherence to safety policies by blocking content that violates these protocols upon deployment. However, limited attention has been given to the reliability and calibration of such guard models. In this work, we empirically conduct comprehensive investigations of confidence calibration for 9 existing LLM-based guard models on 12 benchmarks in both user input and model output classification. Our findings reveal that current LLM-based guard models tend to 1) produce overconfident predictions, 2) exhibit significant miscalibration when subjected to jailbreak attacks, and 3) demonstrate limited robustness to the outputs generated by different types of response models. Additionally, we assess the effectiveness of post-hoc calibration methods to mitigate miscalibration. We demonstrate the efficacy of temperature scaling and, for the first time, highlight the benefits of contextual calibration for confidence calibration of guard models, particularly in the absence of validation sets. Our analysis and experiments underscore the limitations of current LLM-based guard models and provide valuable insights for the future development of well-calibrated guard models toward more reliable content moderation. We also advocate for incorporating reliability evaluation of confidence calibration when releasing future LLM-based guard models.

Shilin Yan, Ouxiang Li, Jiayin Cai, Yanbin Hao, Xiaolong Jiang, Yao Hu, Weidi Xie

With the rapid development of generative models, discerning AI-generated content has evoked increasing attention from both industry and academia. In this paper, we conduct a sanity check on whether the task of AI-generated image detection has been solved. To start with, we present Chameleon dataset, consisting of AI-generated images that are genuinely challenging for human perception. To quantify the generalization of existing methods, we evaluate 9 off-the-shelf AI-generated image detectors on Chameleon dataset. Upon analysis, almost all models misclassify AI-generated images as real ones. Later, we propose AIDE AI-generated Image DEtector with Hybrid Features, which leverages multiple experts to simultaneously extract visual artifacts and noise patterns. Specifically, to capture the high-level semantics, we utilize CLIP to compute the visual embedding. This effectively enables the model to discern AI-generated images based on semantics and contextual information. Secondly, we select the highest and lowest frequency patches in the image, and compute the low-level patchwise features, aiming to detect AI-generated images by low-level artifacts, for example, noise patterns, anti-aliasing effects. While evaluating on existing benchmarks, for example, AIGCDetectBenchmark and GenImage, AIDE achieves +3.5% and +4.6% improvements to state-of-the-art methods, and on our proposed challenging Chameleon benchmarks, it also achieves promising results, despite the problem of detecting AI-generated images remains far from being solved.

Miscellaneous Aspects of Machine Learning · Everything Else

Yun-Wei Chu, Dong-Jun Han, Seyyedali Hosseinalipour, Christopher Brinton

Over the past several years, various federated learning (FL) methodologies have been developed to improve model accuracy, a primary performance metric in machine learning. However, to utilize FL in practical decision-making scenarios, beyond considering accuracy, the trained model must also have a reliable confidence in each of its predictions, an aspect that has been largely overlooked in existing FL research. Motivated by this gap, we propose Non-Uniform Calibration for Federated Learning (NUCFL), a generic framework that integrates FL with the concept of model calibration. The inherent data heterogeneity in FL environments makes model calibration particularly difficult, as it must ensure reliability across diverse data distributions and client conditions. Our NUCFL addresses this challenge by dynamically adjusting the model calibration objectives based on statistical relationships between each client's local model and the global model in FL. In particular, NUCFL assesses the similarity between local and global model relationships, and controls the penalty term for the calibration loss during client-side local training. By doing so, NUCFL effectively aligns calibration needs for the global model in heterogeneous FL settings while not sacrificing accuracy. Extensive experiments show that NUCFL offers flexibility and effectiveness across various FL algorithms, enhancing accuracy as well as model calibration.

Miscellaneous Aspects of Machine Learning · Everything Else

Merey Ramazanova, Alejandro Pardo, Bernard Ghanem, Motasem Alfarra

Understanding videos that contain multiple modalities is crucial, especially in egocentric videos, where combining various sensory inputs significantly improves tasks like action recognition and moment localization. However, real-world applications often face challenges with incomplete modalities due to privacy concerns, efficiency needs, or hardware issues. Current methods, while effective, often necessitate retraining the model entirely to handle missing modalities, making them computationally intensive, particularly with large training datasets. In this study, we propose a novel approach to address this issue at test time without requiring retraining. We frame the problem as a test-time adaptation task, where the model adjusts to the available unlabeled data at test time. Our method, MiDl~(Mutual information with self-Distillation), encourages the model to be insensitive to the specific modality source present during testing by minimizing the mutual information between the prediction and the available modality. Additionally, we incorporate self-distillation to maintain the model's original performance when both modalities are available. MiDl represents the first self-supervised, online solution for handling missing modalities exclusively at test time. Through experiments with various pretrained models and datasets, MiDl demonstrates substantial performance improvement without the need for retraining.

Miscellaneous Aspects of Machine Learning · Unsupervised and Semi-supervised Learning

Chandra Sekhar Mukherjee, Jiapeng Zhang

Ranking of vertices in a graph for different objectives is one of the most fundamental tasks in computer science. It is known that traditional ranking algorithms can generate unbalanced ranking when the graph has underlying communities, resulting in loss of information, polarised opinions, and reduced diversity (Celis, Straszak \& Vishnoi [ICALP 2018]).In this paper, we focus on *unsupervised ranking* on graphs and observe that popular centrality measure based ranking algorithms such as PageRank may often generate unbalanced ranking here as well. We address this issue by coining a new approach, which we term *relative centrality*. Our approach is based on an iterative graph-dependent local normalization of the centrality score, which promotes balancedness while maintaining the validity of the ranking.We further quantify reasons behind this unbalancedness of centrality measures on a novel structure that we propose is called multi-core-periphery with communities (MCPC). We also provide theoretical and extensive simulation support for our approach towards resolving the unbalancedness in MCPC.Finally, we consider graph embeddings of $11$ single-cell datasets. We observe that top-ranked as per existing centrality measures are better separable into the ground truth communities. However, due to the unbalanced ranking, the top nodes often do not contain points from some communities. Here, our relative-centrality-based approach generates a ranking that provides a similar improvement in clusterability while providing significantly higher balancedness.

Miscellaneous Aspects of Machine Learning · Sequential, Network, and Time Series Modeling

BO HU, Tat-Jen Cham

To predict future trajectories of pedestrians, scene is as important as the history trajectory since i) scene reflects the position of possible goals of the pedestrian ii) trajectories are affected by the semantic information of the scene. It requires the model to capture scene information and learn the relation between scenes and trajectories. However, existing methods either apply Convolutional Neural Networks (CNNs) to summarize the scene to a feature vector, which raises the feature misalignment issue, or convert trajectory to heatmaps to align with the scene map, which ignores the interactions among different pedestrians. In this work, we introduce the trajectory-scene-cell feature to represent both trajectories and scenes in one feature space. By decoupling the trajectory in temporal domain and the scene in spatial domain, trajectory feature and scene feature are re-organized in different types of cell feature, which well aligns trajectory and scene, and allows the framework to model both human-human and human-scene interactions. Moreover, the Trajectory-Scene-Cell Network (TSC-Net) with new trajectory prediction manner is proposed, where both goal and intermediate positions of the trajectory are predict by cell classification and offset regression. Comparative experiments show that TSC-Net achieves the SOTA performance on several datasets with most of the metrics. Especially for the goal estimation, TSC-Net is demonstrated better on predicting goals for trajectories with irregular speed.

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

Minhyuk Seo, Hyunseo Koh, Jonghyun Choi

The majority of online continual learning (CL) advocates single-epoch training and imposes restrictions on the size of replay memory. However, single-epoch training would incur a different amount of computations per CL algorithm, and the additional storage cost to store logit or model in addition to replay memory is largely ignored in calculating the storage budget. Arguing different computational and storage budgets hinder fair comparison among CL algorithms in practice, we propose to use floating point operations (FLOPs) and total memory size in Byte as a metric for computational and memory budgets, respectively, to compare and develop CL algorithms in the same ‘total resource budget.’ To improve a CL method in a limited total budget, we propose adaptive layer freezing that does not update the layers for less informative batches to reduce computational costs with a negligible loss of accuracy. In addition, we propose a memory retrieval method that allows the model to learn the same amount of knowledge as using random retrieval in fewer iterations. Empirical validations on the CIFAR-10/100, CLEAR-10/100, and ImageNet-1K datasets demonstrate that the proposed approach outperforms the state-of-the-art methods within the same total budget. Furthermore, we validate its effectiveness in the Multi-modal Concept incremental Learning setup with multimodal large language models, such as LLaVA-1.5-7B. Code is available at https://github.com/snumprlab/budgeted-cl.

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

Youngjun Lee, Doyoung Kim, Junhyeok Kang, Jihwan Bang, Hwanjun Song, Jae-Gil Lee

Vision-language models (VLMs) are known to be susceptible to distribution shifts between pre-training data and test data, and test-time adaptation (TTA) methods for VLMs have been proposed to mitigate the detrimental impact of the distribution shifts. However, the existing methods solely rely on the internal knowledge encoded within the model parameters, which are constrained to pre-training data. To complement the limitation of the internal knowledge, we propose **Retrieval-Augmented-TTA (RA-TTA)** for adapting VLMs to test distribution using **external** knowledge obtained from a web-scale image database. By fully exploiting the bi-modality of VLMs, RA-TTA **adaptively** retrieves proper external images for each test image to refine VLMs' predictions using the retrieved external images, where fine-grained **text descriptions** are leveraged to extend the granularity of external knowledge. Extensive experiments on 17 datasets demonstrate that the proposed RA-TTA outperforms the state-of-the-art methods by 3.01-9.63\% on average.

Miscellaneous Aspects of Machine Learning · Causality

Georg Manten, Cecilia Casolo, Emilio Ferrucci, Søren Mogensen, Cristopher Salvi, Niki Kilbertus

Inferring the causal structure underlying stochastic dynamical systems from observational data holds great promise in domains ranging from science and health to finance. Such processes can often be accurately modeled via stochastic differential equations (SDEs), which naturally imply causal relationships via `which variables enter the differential of which other variables'. In this paper, we develop conditional independence (CI) constraints on coordinate processes over selected intervals that are Markov with respect to the acyclic dependence graph (allowing self-loops) induced by a general SDE model. We then provide a sound and complete causal discovery algorithm, capable of handling both fully and partially observed data, and uniquely recovering the underlying or induced ancestral graph by exploiting time directionality assuming a CI oracle. Finally, to make our algorithm practically usable, we also propose a flexible, consistent signature kernel-based CI test to infer these constraints from data. We extensively benchmark the CI test in isolation and as part of our causal discovery algorithms, outperforming existing approaches in SDE models and beyond.

Miscellaneous Aspects of Machine Learning · Causality

Dennis Frauen, Konstantin Hess, Stefan Feuerriegel

Estimating heterogeneous treatment effects (HTEs) over time is crucial in many disciplines such as personalized medicine. Existing works for this task have mostly focused on *model-based* learners that adapt specific machine-learning models and adjustment mechanisms. In contrast, model-agnostic learners - so-called *meta-learners* - are largely unexplored. In our paper, we propose several meta-learners that are model-agnostic and thus can be used in combination with arbitrary machine learning models (e.g., transformers) to estimate HTEs over time. We then provide a comprehensive theoretical analysis that characterizes the different learners and that allows us to offer insights into when specific learners are preferable. Furthermore, we propose a novel IVW-DR-learner that (i) uses a doubly robust (DR) and orthogonal loss; and (ii) leverages inverse-variance weights (IVWs) that we derive to stabilize the DR-loss over time. Our IVWs downweight extreme trajectories due to *products* of inverse-propensities in the DR-loss, resulting in a lower estimation variance. Our IVW-DR-learner achieves superior performance in our experiments, particularly in regimes with low overlap and long time horizons.

Miscellaneous Aspects of Machine Learning · Causality

Konstantin Hess, Stefan Feuerriegel

Patient trajectories from electronic health records are widely used to estimate conditional average potential outcomes (CAPOs) of treatments over time, which then allows to personalize care. Yet, existing neural methods for this purpose have a key limitation: while some adjust for time-varying confounding, these methods assume that the time series are recorded in discrete time. In other words, they are constrained to settings where measurements and treatments are conducted at fixed time steps, even though this is unrealistic in medical practice. In this work, we aim to estimate CAPOs in continuous time. The latter is of direct practical relevance because it allows for modeling patient trajectories where measurements and treatments take place at arbitrary, irregular timestamps. We thus propose a new method called stabilized continuous time inverse propensity network (SCIP-Net). For this, we further derive stabilized inverse propensity weights for robust estimation of the CAPOs. To the best of our knowledge, our SCIP-Net is the first neural method that performs proper adjustments for time-varying confounding in continuous time.

Miscellaneous Aspects of Machine Learning · Causality

Dingling Yao, Dario Rancati, Riccardo Cadei, Marco Fumero, Francesco Locatello

Causal representation learning (CRL) aims at recovering latent causal variables from high-dimensional observations to solve causal downstream tasks, such as predicting the effect of new interventions or more robust classification. A plethora of methods have been developed, each tackling carefully crafted problem settings that lead to different types of identifiability. These different settings are widely assumed to be important because they are often linked to different rungs of Pearl's causal hierarchy, even though this correspondence is not always exact. This work shows that instead of strictly conforming to this hierarchical mapping, *many causal representation learning approaches methodologically align their representations with inherent data symmetries.* Identification of causal variables is guided by invariance principles that are not necessarily causal. This result allows us to unify many existing approaches in a single method that can mix and match different assumptions, including non-causal ones, based on the invariance relevant to the problem at hand. It also significantly benefits applicability, which we demonstrate by improving treatment effect estimation on real-world high-dimensional ecological data. Overall, this paper clarifies the role of causal assumptions in the discovery of causal variables and shifts the focus to preserving data symmetries.

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.

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.

Miscellaneous Aspects of Machine Learning · Unsupervised and Semi-supervised Learning

Tristan L. Saidi, Abigail Hickok, Andrew J Blumberg

We introduce ORC-ManL, a new algorithm to prune spurious edges from nearest neighbor graphs using a criterion based on Ollivier-Ricci curvature and estimated metric distortion. Our motivation comes from manifold learning: we show that when the data generating the nearest-neighbor graph consists of noisy samples from a low-dimensional manifold, edges that shortcut through the ambient space have more negative Ollivier-Ricci curvature than edges that lie along the data manifold. We demonstrate that our method outperforms alternative pruning methods and that it significantly improves performance on many downstream geometric data analysis tasks that use nearest neighbor graphs as input. Specifically, we evaluate on manifold learning, persistent homology, dimension estimation, and others. We also show that ORC-ManL can be used to improve clustering and manifold learning of single-cell RNA sequencing data. Finally, we provide empirical convergence experiments that support our theoretical findings.

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

Hao Dong, Eleni Chatzi, Olga Fink

Test-time adaptation (TTA) has demonstrated significant potential in addressing distribution shifts between training and testing data. Open-set test-time adaptation (OSTTA) aims to adapt a source pre-trained model online to an unlabeled target domain that contains unknown classes. This task becomes more challenging when multiple modalities are involved. Existing methods have primarily focused on unimodal OSTTA, often filtering out low-confidence samples without addressing the complexities of multimodal data. In this work, we present Adaptive Entropy-aware Optimization (AEO), a novel framework specifically designed to tackle Multimodal Open-set Test-time Adaptation (MM-OSTTA) for the first time. Our analysis shows that the entropy difference between known and unknown samples in the target domain strongly correlates with MM-OSTTA performance. To leverage this, we propose two key components: Unknown-aware Adaptive Entropy Optimization (UAE) and Adaptive Modality Prediction Discrepancy Optimization (AMP). These components enhance the model’s ability to distinguish unknown class samples during online adaptation by amplifying the entropy difference between known and unknown samples. To thoroughly evaluate our proposed methods in the MM-OSTTA setting, we establish a new benchmark derived from existing datasets. This benchmark includes two downstream tasks – action recognition and 3D semantic segmentation – and incorporates five modalities: video, audio, and optical flow for action recognition, as well as LiDAR and camera for 3D semantic segmentation. Extensive experiments across various domain shift situations demonstrate the efficacy and versatility of the AEO framework. Additionally, we highlight the strong performance of AEO in long-term and continual MM-OSTTA settings, both of which are challenging and highly relevant to real-world applications. This underscores AEO’s robustness and adaptability in dynamic environments. Our source code and benchmarks are available at https://github.com/donghao51/AEO.

Miscellaneous Aspects of Machine Learning · Causality

Huiyang Yi, Yanyan He, Duxin Chen, Mingyu Kang, He Wang, Wenwu Yu

Causal discovery aims to learn causal relationships between variables from targeted data, making it a fundamental task in machine learning. However, causal discovery algorithms often rely on unverifiable causal assumptions, which are usually difficult to satisfy in real-world data, thereby limiting the broad application of causal discovery in practical scenarios. Inspired by these considerations, this work extensively benchmarks the empirical performance of various mainstream causal discovery algorithms, which assume i.i.d. data, under eight model assumption violations. Our experimental results show that differentiable causal discovery methods exhibit robustness under the metrics of Structural Hamming Distance and Structural Intervention Distance of the inferred graphs in commonly used challenging scenarios, except for scale variation. We also provide the theoretical explanations for the performance of differentiable causal discovery methods. Finally, our work aims to comprehensively benchmark the performance of recent differentiable causal discovery methods under model assumption violations, and provide the standard for reasonable evaluation of causal discovery, as well as to further promote its application in real-world scenarios.

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

Jaehyun Park, Dongmin Park, Jae-Gil Lee

*Continual learning (CL)* enables deep neural networks to adapt to ever-changing data distributions. In practice, there may be scenarios where annotation is costly, leading to *active continual learning (ACL)*, which performs *active learning (AL)* for the CL scenarios when reducing the labeling cost by selecting the most informative subset is preferable. However, conventional AL strategies are not suitable for ACL, as they focus solely on learning the new knowledge, leading to *catastrophic forgetting* of previously learned tasks. Therefore, ACL requires a new AL strategy that can balance the prevention of catastrophic forgetting and the ability to quickly learn new tasks. In this paper, we propose **AccuACL**, **Accu**mulated informativeness-based **A**ctive **C**ontinual **L**earning, by the novel use of the Fisher information matrix as a criterion for sample selection, derived from a theoretical analysis of the Fisher-optimality preservation properties within the framework of ACL, while also addressing the scalability issue of Fisher information-based AL. Extensive experiments demonstrate that AccuACL significantly outperforms AL baselines across various CL algorithms, increasing the average accuracy and forgetting by 23.8% and 17.0%, respectively, on average.

Miscellaneous Aspects of Machine Learning · Causality

Mathieu Chevalley, Patrick Schwab, Arash Mehrjou

Targeted and uniform interventions to a system are crucial for unveiling causal relationships. While several methods have been developed to leverage interventional data for causal structure learning, their practical application in real-world scenarios often remains challenging. Recent benchmark studies have highlighted these difficulties, even when large numbers of single-variable intervention samples are available. In this work, we demonstrate, both theoretically and empirically, that such datasets contain a wealth of causal information that can be effectively extracted under realistic assumptions about the data distribution. More specifically, we introduce a novel variant of interventional faithfulness, which relies on comparisons between the marginal distributions of each variable across observational and interventional settings, and we introduce a score on causal orders. Under this assumption, we are able to prove strong theoretical guarantees on the optimum of our score that also hold for large-scale settings. To empirically verify our theory, we introduce Intersort, an algorithm designed to infer the causal order from datasets containing large numbers of single-variable interventions by approximately optimizing our score. Intersort outperforms baselines (GIES, DCDI, PC and EASE) on almost all simulated data settings replicating common benchmarks in the field. Our proposed novel approach to modeling interventional datasets thus offers a promising avenue for advancing causal inference, highlighting significant potential for further enhancements under realistic assumptions.