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Data-centric AI · Data-centric AI methods and tools

Yuzheng Hu, Pingbang Hu, Han Zhao, Jiaqi Ma

How can we attribute the behaviors of machine learning models to their training data? While the classic influence function sheds light on the impact of individual samples, it often fails to capture the more complex and pronounced collective influence of a set of samples. To tackle this challenge, we study the Most Influential Subset Selection (MISS) problem, which aims to identify a subset of training samples with the greatest collective influence. We conduct a comprehensive analysis of the prevailing approaches in MISS, elucidating their strengths and weaknesses. Our findings reveal that influence-based greedy heuristics, a dominant class of algorithms in MISS, can provably fail even in linear regression. We delineate the failure modes, including the errors of influence function and the non-additive structure of the collective influence. Conversely, we demonstrate that an adaptive version of these heuristics which applies them iteratively, can effectively capture the interactions among samples and thus partially address the issues. Experiments on real-world datasets corroborate these theoretical findings, and further demonstrate that the merit of adaptivity can extend to more complex scenarios such as classification tasks and non-linear neural networks. We conclude our analysis by emphasizing the inherent trade-off between performance and computational efficiency, questioning the use of additive metrics such as the linear datamodeling score, and offering a range of discussions.

Generative Models · Reasoning

Mohamed Ghanem, Frederik Schmitt, Julian Siber, Bernd Finkbeiner

Training neural networks on NP-complete problems typically demands very large amounts of training data and often needs to be coupled with computationally expensive symbolic verifiers to ensure output correctness. In this paper, we present NeuRes, a neuro-symbolic approach to address both challenges for propositional satisfiability, being the quintessential NP-complete problem. By combining certificate-driven training and expert iteration, our model learns better representations than models trained for classification only, with a much higher data efficiency -- requiring orders of magnitude less training data. NeuRes employs propositional resolution as a proof system to generate proofs of unsatisfiability and to accelerate the process of finding satisfying truth assignments, exploring both possibilities in parallel. To realize this, we propose an attention-based architecture that autoregressively selects pairs of clauses from a dynamic formula embedding to derive new clauses. Furthermore, we employ expert iteration whereby model-generated proofs progressively replace longer teacher proofs as the new ground truth. This enables our model to reduce a dataset of proofs generated by an advanced solver by $\sim$$32$% after training on it with no extra guidance. This shows that NeuRes is not limited by the optimality of the teacher algorithm owing to its self-improving workflow. We show that our model achieves far better performance than NeuroSAT in terms of both correctly classified and proven instances.

Deep Learning · Algorithms

Dhananjay Tomar, Alexander Binder, Andreas Kleppe

Domain generalisation in computational histopathology is challenging because the images are substantially affected by differences among hospitals due to factors like fixation and staining of tissue and imaging equipment. We hypothesise that focusing on nuclei can improve the out-of-domain (OOD) generalisation in cancer detection. We propose a simple approach to improve OOD generalisation for cancer detection by focusing on nuclear morphology and organisation, as these are domain-invariant features critical in cancer detection. Our approach integrates original images with nuclear segmentation masks during training, encouraging the model to prioritise nuclei and their spatial arrangement. Going beyond mere data augmentation, we introduce a regularisation technique that aligns the representations of masks and original images. We show, using multiple datasets, that our method improves OOD generalisation and also leads to increased robustness to image corruptions and adversarial attacks. The source code is available at https://github.com/undercutspiky/SFL/

Human-computer interaction

Rohan Alur, Manish Raghavan, Devavrat Shah

We introduce a novel framework for incorporating human expertise into algorithmic predictions. Our approach leverages human judgment to distinguish inputs which are *algorithmically indistinguishable*, or "look the same" to predictive algorithms. We argue that this framing clarifies the problem of human-AI collaboration in prediction tasks, as experts often form judgments by drawing on information which is not encoded in an algorithm's training data. Algorithmic indistinguishability yields a natural test for assessing whether experts incorporate this kind of "side information", and further provides a simple but principled method for selectively incorporating human feedback into algorithmic predictions. We show that this method provably improves the performance of any feasible algorithmic predictor and precisely quantify this improvement. We find empirically that although algorithms often outperform their human counterparts *on average*, human judgment can improve algorithmic predictions on *specific* instances (which can be identified ex-ante). In an X-ray classification task, we find that this subset constitutes nearly 30% of the patient population. Our approach provides a natural way of uncovering this heterogeneity and thus enabling effective human-AI collaboration.

Theory · Domain Adaptation and Transfer Learning

Zhaorui Tan, Xi Yang, Qiufeng Wang, Anh Nguyen, Kaizhu Huang

Vision models excel in image classification but struggle to generalize to unseen data, such as classifying images from unseen domains or discovering novel categories. In this paper, we explore the relationship between logical reasoning and deep learning generalization in visual classification. A logical regularization termed L-Reg is derived which bridges a logical analysis framework to image classification. Our work reveals that L-Reg reduces the complexity of the model in terms of the feature distribution and classifier weights. Specifically, we unveil the interpretability brought by L-Reg, as it enables the model to extract the salient features, such as faces to persons, for classification. Theoretical analysis and experiments demonstrate that L-Reg enhances generalization across various scenarios, including multi-domain generalization and generalized category discovery. In complex real-world scenarios where images span unknown classes and unseen domains, L-Reg consistently improves generalization, highlighting its practical efficacy.

Graph Neural Networks

Jianqing Song, Jianguo Huang, Wenyu Jiang, Baoming Zhang, Shuangjie Li, Chongjun Wang

Graph Neural Networks have achieved remarkable accuracy in semi-supervised node classification tasks. However, these results lack reliable uncertainty estimates. Conformal prediction methods provide a theoretical guarantee for node classification tasks, ensuring that the conformal prediction set contains the ground-truth label with a desired probability (e.g., 95\%). In this paper, we empirically show that for each node, aggregating the non-conformity scores of nodes with the same label can improve the efficiency of conformal prediction sets while maintaining valid marginal coverage. This observation motivates us to propose a novel algorithm named $\textit{Similarity-Navigated Adaptive Prediction Sets}$ (SNAPS), which aggregates the non-conformity scores based on feature similarity and structural neighborhood. The key idea behind SNAPS is that nodes with high feature similarity or direct connections tend to have the same label. By incorporating adaptive similar nodes information, SNAPS can generate compact prediction sets and increase the singleton hit ratio (correct prediction sets of size one). Moreover, we theoretically provide a finite-sample coverage guarantee of SNAPS. Extensive experiments demonstrate the superiority of SNAPS, improving the efficiency of prediction sets and singleton hit ratio while maintaining valid coverage.

Trustworthy Machine Learning

Alexander Soen, Hisham Husain, Philip Schulz, Vu Nguyen

Classification with rejection emerges as a learning paradigm which allows models to abstain from making predictions. The predominant approach is to alter the supervised learning pipeline by augmenting typical loss functions, letting model rejection incur a lower loss than an incorrect prediction.Instead, we propose a different distributional perspective, where we seek to find an idealized data distribution which maximizes a pretrained model's performance.This can be formalized via the optimization of a loss's risk with a $ \phi$-divergence regularization term.Through this idealized distribution, a rejection decision can be made by utilizing the density ratio between this distribution and the data distribution.We focus on the setting where our $ \phi $-divergences are specified by the family of $ \alpha $-divergence.Our framework is tested empirically over clean and noisy datasets.

Time Series

Harshavardhan Prabhakar Kamarthi, B. Aditya Prakash

Large pre-trained models have been vital in recent advancements in domains like language and vision, making model training for individual downstream tasks more efficient and provide superior performance. However, tackling time-series analysis tasks usually involves designing and training a separate model from scratch leveraging training data and domain expertise specific to the task. We tackle a significant challenge for pre-training a foundational time-series model from multi-domain time-series datasets: extracting semantically useful tokenized inputs to the model across heterogeneous time-series from different domains. We propose Large Pre-trained Time-series Models (LPTM) that introduces a novel method of adaptive segmentation that automatically identifies optimal dataset-specific segmentation strategy during pre-training. This enables LPTM to perform similar to or better than domain-specific state-of-art model when fine-tuned to different downstream time-series analysis tasks and under zero-shot settings. LPTM achieves superior forecasting and time-series classification results taking up to 40% less data and 50% less training time compared to state-of-art baselines.

Computer Vision · Segmentation

Zhao Zhang, Ziwei Zhao, Dong Wang, Liwei Wang

Accurately restoring topology is both challenging and crucial in tubular structure extraction tasks, such as blood vessel segmentation and road network extraction. Diverging from traditional approaches based on pixel-level classification, our proposed method, named GraphMorph, focuses on branch-level features of tubular structures to achieve more topologically accurate predictions. GraphMorph comprises two main components: a Graph Decoder and a Morph Module. Utilizing multi-scale features extracted from an image patch by the segmentation network, the Graph Decoder facilitates the learning of branch-level features and generates a graph that accurately represents the tubular structure in this patch. The Morph Module processes two primary inputs: the graph and the centerline probability map, provided by the Graph Decoder and the segmentation network, respectively. Employing a novel SkeletonDijkstra algorithm, the Morph Module produces a centerline mask that aligns with the predicted graph. Furthermore, we observe that employing centerline masks predicted by GraphMorph significantly reduces false positives in the segmentation task, which is achieved by a simple yet effective post-processing strategy. The efficacy of our method in the centerline extraction and segmentation tasks has been substantiated through experimental evaluations across various datasets. Source code will be released soon.

Computer Vision · Segmentation

Xiaowen Ma, Zhen-Liang Ni, Xinghao Chen

Vanilla pixel-level classifiers for semantic segmentation are based on a certain paradigm, involving the inner product of fixed prototypes obtained from the training set and pixel features in the test image. This approach, however, encounters significant limitations, i.e., feature deviation in the semantic domain and information loss in the spatial domain. The former struggles with large intra-class variance among pixel features from different images, while the latter fails to utilize the structured information of semantic objects effectively. This leads to blurred mask boundaries as well as a deficiency of fine-grained recognition capability. In this paper, we propose a novel Semantic and Spatial Adaptive Classifier (SSA-Seg) to address the above challenges. Specifically, we employ the coarse masks obtained from the fixed prototypes as a guide to adjust the fixed prototype towards the center of the semantic and spatial domains in the test image. The adapted prototypes in semantic and spatial domains are then simultaneously considered to accomplish classification decisions. In addition, we propose an online multi-domain distillation learning strategy to improve the adaption process. Experimental results on three publicly available benchmarks show that the proposed SSA-Seg significantly improves the segmentation performance of the baseline models with only a minimal increase in computational cost.

Learning Theory

Alexander Soen, Ke Sun

The Fisher information matrix can be used to characterize the local geometry ofthe parameter space of neural networks. It elucidates insightful theories anduseful tools to understand and optimize neural networks. Given its highcomputational cost, practitioners often use random estimators and evaluate onlythe diagonal entries. We examine two popular estimators whose accuracy and samplecomplexity depend on their associated variances. We derive bounds of thevariances and instantiate them in neural networks for regression andclassification. We navigate trade-offs for both estimators based on analyticaland numerical studies. We find that the variance quantities depend on thenon-linearity w.r.t. different parameter groups and should not be neglected whenestimating the Fisher information.

Theory · Probabilistic Methods

Alireza Javanmardi, David Stutz, Eyke Hüllermeier

Credal sets are sets of probability distributions that are considered as candidates for an imprecisely known ground-truth distribution. In machine learning, they have recently attracted attention as an appealing formalism for uncertainty representation, in particular, due to their ability to represent both the aleatoric and epistemic uncertainty in a prediction. However, the design of methods for learning credal set predictors remains a challenging problem. In this paper, we make use of conformal prediction for this purpose. More specifically, we propose a method for predicting credal sets in the classification task, given training data labeled by probability distributions. Since our method inherits the coverage guarantees of conformal prediction, our conformal credal sets are guaranteed to be valid with high probability (without any assumptions on model or distribution). We demonstrate the applicability of our method on ambiguous classification tasks for uncertainty quantification.

Changho Shin, Jitian Zhao, Sonia Cromp, Harit Vishwakarma, Frederic Sala

Popular zero-shot models suffer due to artifacts inherited from pretraining. One particularly detrimental issue, caused by unbalanced web-scale pretraining data, is mismatched label distribution. Existing approaches that seek to repair the label distribution are not suitable in zero-shot settings, as they have mismatching requirements, such as needing access to labeled downstream task data or knowledge of the true label balance in the pretraining distribution. We sidestep these challenges and introduce a simple and lightweight approach to adjust pretrained model predictions via optimal transport. Our technique requires only an estimate of the label distribution of a downstream task. Theoretically, we characterize the improvement produced by our procedure under certain mild conditions and provide bounds on the error caused by misspecification. Empirically, we validate our method in a wide array of zero-shot image and text classification tasks, improving accuracy by 4.8% and 15.9% on average, and beating baselines like prior matching---often by significant margins---in 17 out of 21 datasets.

Computer Vision · Classification

Yuheng Shi, Minjing Dong, Chang Xu

Despite the significant achievements of Vision Transformers (ViTs) in various vision tasks, they are constrained by the quadratic complexity. Recently, State Space Models (SSMs) have garnered widespread attention due to their global receptive field and linear complexity with respect to the input length, demonstrating substantial potential across fields including natural language processing and computer vision. To improve the performance of SSMs in vision tasks, a multi-scan strategy is widely adopted, which leads to significant redundancy of SSMs. For a better trade-off between efficiency and performance, we analyze the underlying reasons behind the success of the multi-scan strategy, where long-range dependency plays an important role. Based on the analysis, we introduce Multi-Scale Vision Mamba (MSVMamba) to preserve the superiority of SSMs in vision tasks with limited parameters. It employs a multi-scale 2D scanning technique on both original and downsampled feature maps, which not only benefits long-range dependency learning but also reduces computational costs. Additionally, we integrate a Convolutional Feed-Forward Network (ConvFFN) to address the lack of channel mixing. Our experiments demonstrate that MSVMamba is highly competitive, with the MSVMamba-Tiny model achieving 83.0% top-1 accuracy on ImageNet, 46.9% box mAP, and 42.5% instance mAP with the Mask R-CNN framework, 1x training schedule on COCO, and 47.9% mIoU with single-scale testing on ADE20K. Code is available at https://github.com/YuHengsss/MSVMamba.

Computer Vision · Classification

Haosen Yang, Chuofan Ma, Bin Wen, Yi Jiang, Zehuan Yuan, Xiatian Zhu

Understanding the semantics of individual regions or patches of unconstrained images, such as open-world object detection, remains a critical yet challenging task in computer vision. Building on the success of powerful image-level vision-language (ViL) foundation models like CLIP, recent efforts have sought to harness their capabilities by either training a contrastive model from scratch with an extensive collection of region-label pairs or aligning the outputs of a detection model with image-level representations of region proposals. Despite notable progress, these approaches are plagued by computationally intensive training requirements, susceptibility to data noise, and deficiency in contextual information. To address these limitations, we explore the synergistic potential of off-the-shelf foundation models, leveraging their respective strengths in localization and semantics. We introduce a novel, generic, and efficient architecture, named RegionSpot, designed to integrate position-aware localization knowledge from a localization foundation model (e.g., SAM) with semantic information from a ViL model (e.g., CLIP). To fully exploit pretrained knowledge while minimizing training overhead, we keep both foundation models frozen, focusing optimization efforts solely on a lightweight attention-based knowledge integration module.Extensive experiments in open-world object recognition show that our RegionSpot achieves significant performance gain over prior alternatives, along with substantial computational savings (e.g., training our model with 3 million data in a single day using 8 V100 GPUs). RegionSpot outperforms GLIP-L by 2.9 in mAP on LVIS val set, with an even larger margin of 13.1 AP for more challenging and rare categories, and a 2.5 AP increase on ODinW. Furthermore, it exceeds GroundingDINO-L by 11.0 AP for rare categories on the LVIS minival set.

Time Series

Yunshi Wen, Tengfei Ma, Lily Weng, Lam Nguyen, Anak Agung Julius

In time-series analysis, many recent works seek to provide a unified view and representation for time-series across multiple domains, leading to the development of foundation models for time-series data. Despite diverse modeling techniques, existing models are black boxes and fail to provide insights and explanations about their representations. In this paper, we present VQShape, a pre-trained, generalizable, and interpretable model for time-series representation learning and classification. By introducing a novel representation for time-series data, we forge a connection between the latent space of VQShape and shape-level features. Using vector quantization, we show that time-series from different domains can be described using a unified set of low-dimensional codes, where each code can be represented as an abstracted shape in the time domain. On classification tasks, we show that the representations of VQShape can be utilized to build interpretable classifiers, achieving comparable performance to specialist models. Additionally, in zero-shot learning, VQShape and its codebook can generalize to previously unseen datasets and domains that are not included in the pre-training process. The code and pre-trained weights are available at https://github.com/YunshiWen/VQShape.

Probabilistic Methods · Bayesian Models and Methods

Edward Milsom, Ben Anson, Laurence Aitchison

Recent work developed convolutional deep kernel machines, achieving 92.7% test accuracy on CIFAR-10 using a ResNet-inspired architecture, which is SOTA for kernel methods. However, this still lags behind neural networks, which easily achieve over 94% test accuracy with similar architectures. In this work we introduce several modifications to improve the convolutional deep kernel machine’s generalisation, including stochastic kernel regularisation, which adds noise to the learned Gram matrices during training. The resulting model achieves 94.5% test accuracy on CIFAR-10. This finding has important theoretical and practical implications, as it demonstrates that the ability to perform well on complex tasks like image classification is not unique to neural networks. Instead, other approaches including deep kernel methods can achieve excellent performance on such tasks, as long as they have the capacity to learn representations from data.

Optimization · Learning for Optimization

Ming Chen, Jie Chun, Shang Xiang, Luona Wei, Yonghao Du, Qian Wan, Yuning Chen, Yingwu Chen

The quadratic unconstrained binary optimization (QUBO) is a well-known NP-hard problem that takes an $n\times n$ matrix $Q$ as input and decides an $n$-dimensional 0-1 vector $x$, to optimize a quadratic function. Existing learning-based models that always formulate the solution process as sequential decisions suffer from high computational overload. To overcome this issue, we propose a neural solver called the Value Classification Model (VCM) that formulates the solution process from a classification perspective. It applies a Depth Value Network (DVN) based on graph convolution that exploits the symmetry property in $Q$ to auto-grasp value features. These features are then fed into a Value Classification Network (VCN) which directly generates classification solutions. Trained by a highly efficient model-tailored Greedy-guided Self Trainer (GST) which does not require any priori optimal labels, VCM significantly outperforms competitors in both computational efficiency and solution quality with a remarkable generalization ability. It can achieve near-optimal solutions in milliseconds with an average optimality gap of just 0.362\% on benchmarks with up to 2500 variables. Notably, a VCM trained at a specific DVN depth can steadily find better solutions by simply extending the testing depth, which narrows the gap to 0.034\% on benchmarks. To our knowledge, this is the first learning-based model to reach such a performance.

Computer Vision · Classification

Wang Xinrui, Chuanxing Geng, Wenhai Wan, Shao-Yuan Li, Songcan Chen

Online continual learning (OCL) requires the models to learn from constant, endless streams of data. While significant efforts have been made in this field, most were focused on mitigating the \textit{catastrophic forgetting} issue to achieve better classification ability, at the cost of a much heavier training workload. They overlooked that in real-world scenarios, e.g., in high-speed data stream environments, data do not pause to accommodate slow models. In this paper, we emphasize that \textit{model throughput}-- defined as the maximum number of training samples that a model can process within a unit of time -- is equally important. It directly limits how much data a model can utilize and presents a challenging dilemma for current methods. With this understanding, we revisit key challenges in OCL from both empirical and theoretical perspectives, highlighting two critical issues beyond the well-documented catastrophic forgetting: (\romannumeral1) Model's ignorance: the single-pass nature of OCL challenges models to learn effective features within constrained training time and storage capacity, leading to a trade-off between effective learning and model throughput; (\romannumeral2) Model's myopia: the local learning nature of OCL on the current task leads the model to adopt overly simplified, task-specific features and \textit{excessively sparse classifier}, resulting in the gap between the optimal solution for the current task and the global objective. To tackle these issues, we propose the Non-sparse Classifier Evolution framework (NsCE) to facilitate effective global discriminative feature learning with minimal time cost. NsCE integrates non-sparse maximum separation regularization and targeted experience replay techniques with the help of pre-trained models, enabling rapid acquisition of new globally discriminative features. Extensive experiments demonstrate the substantial improvements of our framework in performance, throughput and real-world practicality.

Computer Vision · Classification

Hanchao Liu, Yujiang Li, Tai-Jiang Mu, Shi-min Hu

Despite huge progress in skeleton-based action recognition, its generalizability to different domains remains a challenging issue. In this paper, to solve the skeleton action generalization problem, we present a recover-and-resample augmentation framework based on a novel complete action prior. We observe that human daily actions are confronted with temporal mismatch across different datasets, as they are usually partial observations of their complete action sequences. By recovering complete actions and resampling from these full sequences, we can generate strong augmentations for unseen domains. At the same time, we discover the nature of general action completeness within large datasets, indicated by the per-frame diversity over time. This allows us to exploit two assets of transferable knowledge that can be shared across action samples and be helpful for action completion: boundary poses for determining the action start, and linear temporal transforms for capturing global action patterns. Therefore, we formulate the recovering stage as a two-step stochastic action completion with boundary pose-conditioned extrapolation followed by smooth linear transforms. Both the boundary poses and linear transforms can be efficiently learned from the whole dataset via clustering. We validate our approach on a cross-dataset setting with three skeleton action datasets, outperforming other domain generalization approaches by a considerable margin.