Positive-Unlabeled (PU) learning aims to achieve high-accuracy binary classification with limited labeled positive examples and numerous unlabeled ones. Existing cost-sensitive-based methods often rely on strong assumptions that examples with an observed positive label were selected entirely at random. In fact, the uneven distribution of labels is prevalent in real-world PU problems, indicating that most actual positive and unlabeled data are subject to selection bias. In this paper, we propose a PU learning enhancement (PUe) algorithm based on causal inference theory, which employs normalized propensity scores and normalized inverse probability weighting (NIPW) techniques to reconstruct the loss function, thus obtaining a consistent, unbiased estimate of the classifier and enhancing the model's performance. Moreover, we investigate and propose a method for estimating propensity scores in deep learning using regularization techniques when the labeling mechanism is unknown. Our experiments on three benchmark datasets demonstrate the proposed PUe algorithm significantly improves the accuracy of classifiers on non-uniform label distribution datasets compared to advanced cost-sensitive PU methods. Codes are available at https://github.com/huawei-noah/Noah-research/tree/master/PUe and https://gitee.com/mindspore/models/tree/master/research/cv/PUe.
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Applications/Computer Vision
Automatically determining whether a text and a corresponding image are semantically aligned is a significant challenge for vision-language models, with applications in generative text-to-image and image-to-text tasks. In this work, we study methods for automatic text-image alignment evaluation. We first introduce SeeTRUE: a comprehensive evaluation set, spanning multiple datasets from both text-to-image and image-to-text generation tasks, with human judgements for whether a given text-image pair is semantically aligned. We then describe two automatic methods to determine alignment: the first involving a pipeline based on question generation and visual question answering models, and the second employing an end-to-end classification approach by finetuning multimodal pretrained models. Both methods surpass prior approaches in various text-image alignment tasks, with significant improvements in challenging cases that involve complex composition or unnatural images. Finally, we demonstrate how our approaches can localize specific misalignments between an image and a given text, and how they can be used to automatically re-rank candidates in text-to-image generation.
Deep Learning/Robustness
Randomized smoothing is a leading approach for constructing classifiers that are certifiably robust against adversarial examples. Existing work on randomized smoothing has focused on classifiers with continuous inputs, such as images, where $\ell_p$-norm bounded adversaries are commonly studied. However, there has been limited work for classifiers with discrete or variable-size inputs, such as for source code, which require different threat models and smoothing mechanisms. In this work, we adapt randomized smoothing for discrete sequence classifiers to provide certified robustness against edit distance-bounded adversaries. Our proposed smoothing mechanism randomized deletion (RS-Del) applies random deletion edits, which are (perhaps surprisingly) sufficient to confer robustness against adversarial deletion, insertion and substitution edits. Our proof of certification deviates from the established Neyman-Pearson approach, which is intractable in our setting, and is instead organized around longest common subsequences. We present a case study on malware detection—a binary classification problem on byte sequences where classifier evasion is a well-established threat model. When applied to the popular MalConv malware detection model, our smoothing mechanism RS-Del achieves a certified accuracy of 91% at an edit distance radius of 128 bytes.
Miscellaneous Aspects of Machine Learning
Classification is a fundamental problem in machine learning, and considerable efforts have been recently devoted to the demanding long-tailed setting due to its prevalence in nature. Departure from the Bayesian framework, this paper rethinks classification from a matching perspective by studying the matching probability between samples and labels with optimal transport (OT) formulation. Specifically, we first propose a new variant of optimal transport, called Relative Entropic Optimal Transport (RE-OT), which guides the coupling solution to a known prior information matrix. We gives some theoretical results and their proof for RE-OT and surprisingly find RE-OT can help to deblur for barycenter images. Then we adopt inverse RE-OT for training long-tailed data and find that the loss derived from RE-OT has a similar form to Softmax-based cross-entropy loss, indicating a close connection between optimal transport and classification and the potential for transferring concepts between these two academic fields, such as barycentric projection in OT, which can map the labels back to the feature space. We further derive an epoch-varying RE-OT loss, and do the experiments on unbalanced image classification, molecule classification, instance segmentation and representation learning. Experimental results show its effectiveness.
Deep Learning/Graph Neural Networks
Graph data augmentation has shown superiority in enhancing generalizability and robustness of GNNs in graph-level classifications. However, existing methods primarily focus on the augmentation in the graph signal space and the graph structure space independently, neglecting the joint interaction between them. In this paper, we address this limitation by formulating the problem as an optimal transport problem that aims to find an optimal inter-graph node matching strategy considering the interactions between graph structures and signals. To solve this problem, we propose a novel graph mixup algorithm called FGWMixup, which seeks a "midpoint" of source graphs in the Fused Gromov-Wasserstein (FGW) metric space. To enhance the scalability of our method, we introduce a relaxed FGW solver that accelerates FGWMixup by improving the convergence rate from $\mathcal{O}(t^{-1})$ to $\mathcal{O}(t^{-2})$. Extensive experiments conducted on five datasets using both classic (MPNNs) and advanced (Graphormers) GNN backbones demonstrate that \mname\xspace effectively improves the generalizability and robustness of GNNs. Codes are available at https://github.com/ArthurLeoM/FGWMixup.
Probabilistic Methods/Bayesian Models and Methods
Bayesian deep learning (BDL) is a promising approach to achieve well-calibrated predictions on distribution-shifted data. Nevertheless, there exists no large-scale survey that evaluates recent SOTA methods on diverse, realistic, and challenging benchmark tasks in a systematic manner. To provide a clear picture of the current state of BDL research, we evaluate modern BDL algorithms on real-world datasets from the WILDS collection containing challenging classification and regression tasks, with a focus on generalization capability and calibration under distribution shift. We compare the algorithms on a wide range of large, convolutional and transformer-based neural network architectures. In particular, we investigate a signed version of the expected calibration error that reveals whether the methods are over- or underconfident, providing further insight into the behavior of the methods. Further, we provide the first systematic evaluation of BDL for fine-tuning large pre-trained models, where training from scratch is prohibitively expensive. Finally, given the recent success of Deep Ensembles, we extend popular single-mode posterior approximations to multiple modes by the use of ensembles. While we find that ensembling single-mode approximations generally improves the generalization capability and calibration of the models by a significant margin, we also identify a failure mode of ensembles when finetuning large transformer-based language models. In this setting, variational inference based approaches such as last-layer Bayes By Backprop outperform other methods in terms of accuracy by a large margin, while modern approximate inference algorithms such as SWAG achieve the best calibration.
Social Aspects/Trustworthy Machine Learning
Selective classification allows a machine learning model to reject some hard inputs and thus improve the reliability of its predictions. In this area, the ensemble method is powerful in practice, but there has been no solid analysis on why the ensemble method works. Inspired by an interesting empirical result that the improvement of the ensemble largely comes from top-ambiguity samples where its member models diverge, we prove that, based on some assumptions, the ensemble has a lower selective risk than the member model for any coverage within a range. The proof is nontrivial since the selective risk is a non-convex function of the model prediction. The assumptions and the theoretical results are supported by systematic experiments on both computer vision and natural language processing tasks.
Deep Learning/Other Representation Learning
Multi-modal Contrastive Representation (MCR) learning aims to encode different modalities into a semantically aligned shared space. This paradigm shows remarkable generalization ability on numerous downstream tasks across various modalities. However, the reliance on massive high-quality data pairs limits its further development on more modalities. This paper proposes a novel training-efficient method for learning MCR without paired data called Connecting Multi-modal Contrastive Representations (C-MCR). Specifically, given two existing MCRs pre-trained on $(\mathcal{A}$, $\mathcal{B})$ and $(\mathcal{B}$, $\mathcal{C})$ modality pairs, we project them to a new space and use the data from the overlapping modality $\mathcal{B}$ to aligning the two MCRs in the new space. Meanwhile, since the modality pairs $(\mathcal{A}$, $\mathcal{B})$ and $(\mathcal{B}$, $\mathcal{C})$ are already aligned within each MCR, the connection learned by overlapping modality can also be transferred to non-overlapping modality pair $(\mathcal{A}$, $\mathcal{C})$. To unleash the potential of C-MCR, we further introduce a semantic-enhanced inter- and intra-MCR connection method. We first enhance the semantic consistency and completion of embeddings across different modalities for more robust alignment. Then we utilize the inter-MCR alignment to establish the connection, and employ the intra-MCR alignment to better maintain the connection for inputs from non-overlapping modalities. To demonstrate the effectiveness of C-MCR, we take the field of audio-visual and 3D-language learning as examples. Specifically, we connect CLIP and CLAP via texts to derive audio-visual representations, and integrate CLIP and ULIP via images for 3D-language representations. Remarkably, without using any paired data, C-MCR for audio-visual achieves state-of-the-art performance on audio-image retrieval, audio-visual source localization, and counterfactual audio-image recognition tasks. Furthermore, C-MCR for 3D-language also attains advanced zero-shot 3D point cloud classification accuracy on ModelNet40. Our project page is available at \url{https://c-mcr.github.io/C-MCR/}
Social Aspects/Privacy-preserving Statistics and Machine Learning
In this work we revisit an interactive variant of joint differential privacy, recently introduced by Naor et al. [2023], and generalize it towards handling online processes in which existing privacy definitions seem too restrictive. We study basic properties of this definition and demonstrate that it satisfies (suitable variants) of group privacy, composition, and post processing.In order to demonstrate the advantages of this privacy definition compared to traditional forms of differential privacy,we consider the basic setting of online classification. We show that any (possibly non-private) learning rule can be effectively transformed to a private learning rule with only a polynomial overhead in the mistake bound. This demonstrates a stark difference with traditional forms of differential privacy, such as the one studied by Golowich and Livni [2021], where only a double exponential overhead in the mistake bound is known (via an information theoretic upper bound).
Miscellaneous Aspects of Machine Learning/Unsupervised and Semi-supervised Learning
Recently, learning with soft labels has been shown to achieve better performance than learning with hard labels in terms of model generalization, calibration, and robustness. However, collecting pointwise labeling confidence for all training examples can be challenging and time-consuming in real-world scenarios. This paper delves into a novel weakly supervised binary classification problem called confidence-difference (ConfDiff) classification. Instead of pointwise labeling confidence, we are given only unlabeled data pairs with confidence difference that specifies the difference in the probabilities of being positive. We propose a risk-consistent approach to tackle this problem and show that the estimation error bound achieves the optimal convergence rate. We also introduce a risk correction approach to mitigate overfitting problems, whose consistency and convergence rate are also proven. Extensive experiments on benchmark data sets and a real-world recommender system data set validate the effectiveness of our proposed approaches in exploiting the supervision information of the confidence difference.
Theory/Learning Theory
We characterise the learning of a mixture of two clouds of data points with generic centroids via empirical risk minimisation in the high dimensional regime, under the assumptions of generic convex loss and convex regularisation. Each cloud of data points is obtained via a double-stochastic process, where the sample is obtained from a Gaussian distribution whose variance is itself a random parameter sampled from a scalar distribution $\varrho$. As a result, our analysis covers a large family of data distributions, including the case of power-law-tailed distributions with no covariance, and allows us to test recent ''Gaussian universality'' claims. We study the generalisation performance of the obtained estimator, we analyse the role of regularisation, and we analytically characterise the separability transition.
Miscellaneous Aspects of Machine Learning/General Machine Learning Techniques
Hyperbolic spaces have been quite popular in the recent past for representing hierarchically organized data. Further, several classification algorithms for data in these spaces have been proposed in the literature. These algorithms mainly use either hyperplanes or geodesics for decision boundaries in a large margin classifiers setting leading to a non-convex optimization problem. In this paper, we propose a novel large margin classifier based on horospherical decision boundaries that leads to a geodesically convex optimization problem that can be optimized using any Riemannian gradient descent technique guaranteeing a globally optimal solution. We present several experiments depicting the competitive performance of our classifier in comparison to SOTA.
Albeit revealing impressive predictive performance for several computer vision tasks, deep neural networks (DNNs) are prone to making overconfident predictions. This limits the adoption and wider utilization of DNNs in many safety-critical applications. There have been recent efforts toward calibrating DNNs, however, almost all of them focus on the classification task. Surprisingly, very little attention has been devoted to calibrating modern DNN-based object detectors, especially detection transformers, which have recently demonstrated promising detection performance and are influential in many decision-making systems. In this work, we address the problem by proposing a mechanism for calibrated detection transformers (Cal-DETR), particularly for Deformable-DETR, UP-DETR, and DINO. We pursue the train-time calibration route and make the following contributions. First, we propose a simple yet effective approach for quantifying uncertainty in transformer-based object detectors. Second, we develop an uncertainty-guided logit modulation mechanism that leverages the uncertainty to modulate the class logits. Third, we develop a logit mixing approach that acts as a regularizer with detection-specific losses and is also complementary to the uncertainty-guided logit modulation technique to further improve the calibration performance. Lastly, we conduct extensive experiments across three in-domain and four out-domain scenarios. Results corroborate the effectiveness of Cal-DETR against the competing train-time methods in calibrating both in-domain and out-domain detections while maintaining or even improving the detection performance. Our codebase and pre-trained models can be accessed at \url{https://github.com/akhtarvision/cal-detr}.
Deep Learning/Graph Neural Networks
Methods for training models on graphs distributed across multiple clients have recently grown in popularity, due to the size of these graphs as well as regulations on keeping data where it is generated. However, the cross-client edges naturally exist among clients. Thus, distributed methods for training a model on a single graph incur either significant communication overhead between clients or a loss of available information to the training. We introduce the Federated Graph Convolutional Network (FedGCN) algorithm, which uses federated learning to train GCN models for semi-supervised node classification with fast convergence and little communication. Compared to prior methods that require extra communication among clients at each training round, FedGCN clients only communicate with the central server in one pre-training step, greatly reducing communication costs and allowing the use of homomorphic encryption to further enhance privacy. We theoretically analyze the tradeoff between FedGCN's convergence rate and communication cost under different data distributions. Experimental results show that our FedGCN algorithm achieves better model accuracy with 51.7\% faster convergence on average and at least 100$\times$ less communication compared to prior work.
Deep Learning/Sequential Models, Time series
Deep Neural Networks (DNNs) have been criticized because they easily overfit noisy (incorrect) labels. To improve the robustness of DNNs, existing methods for image data regard samples with small training losses as correctly labeled data (small-loss criterion). Nevertheless, time series' discriminative patterns are easily distorted by external noises (i.e., frequency perturbations) during the recording process. This results in training losses of some time series samples that do not meet the small-loss criterion. Therefore, this paper proposes a deep learning paradigm called Scale-teaching to cope with time series noisy labels. Specifically, we design a fine-to-coarse cross-scale fusion mechanism for learning discriminative patterns by utilizing time series at different scales to train multiple DNNs simultaneously. Meanwhile, each network is trained in a cross-teaching manner by using complementary information from different scales to select small-loss samples as clean labels. For unselected large-loss samples, we introduce multi-scale embedding graph learning via label propagation to correct their labels by using selected clean samples. Experiments on multiple benchmark time series datasets demonstrate the superiority of the proposed Scale-teaching paradigm over state-of-the-art methods in terms of effectiveness and robustness.
Deep Learning/Graph Neural Networks
Researchers have used nearest neighbor graphs to transform classical machine learning problems on tabular data into node classification tasks to solve with graph representation learning methods. Such artificial structures often reflect the homophily assumption, believed to be a key factor in the performances of deep graph networks. In light of recent results demystifying these beliefs, we introduce a theoretical framework to understand the benefits of Nearest Neighbor (NN) graphs when a graph structure is missing. We formally analyze the Cross-Class Neighborhood Similarity (CCNS), used to empirically evaluate the usefulness of structures, in the context of nearest neighbor graphs. Moreover, we study the class separability induced by deep graph networks on a k-NN graph. Motivated by the theory, our quantitative experiments demonstrate that, under full supervision, employing a k-NN graph offers no benefits compared to a structure-agnostic baseline. Qualitative analyses suggest that our framework is good at estimating the CCNS and hint at k-NN graphs never being useful for such classification tasks under full supervision, thus advocating for the study of alternative graph construction techniques in combination with deep graph networks.
Applications/Computer Vision
Modern detection transformers (DETRs) use a set of object queries to predict a list of bounding boxes, sort them by their classification confidence scores, and select the top-ranked predictions as the final detection results for the given input image. A highly performant object detector requires accurate ranking for the bounding box predictions. For DETR-based detectors, the top-ranked bounding boxes suffer from less accurate localization quality due to the misalignment between classification scores and localization accuracy, thus impeding the construction of high-quality detectors. In this work, we introduce a simple and highly performant DETR-based object detector by proposing a series of rank-oriented designs, combinedly called Rank-DETR. Our key contributions include: (i) a rank-oriented architecture design that can prompt positive predictions and suppress the negative ones to ensure lower false positive rates, as well as (ii) a rank-oriented loss function and matching cost design that prioritizes predictions of more accurate localization accuracy during ranking to boost the AP under high IoU thresholds. We apply our method to improve the recent SOTA methods (e.g., H-DETR and DINO-DETR) and report strong COCO object detection results when using different backbones such as ResNet-$50$, Swin-T, and Swin-L, demonstrating the effectiveness of our approach. Code is available at \url{https://github.com/LeapLabTHU/Rank-DETR}.
Theory/Learning Theory
Deep Equilibrium Models (DEQs) and Neural Ordinary Differential Equations (Neural ODEs) are two branches of implicit models that have achieved remarkable success owing to their superior performance and low memory consumption. While both are implicit models, DEQs and Neural ODEs are derived from different mathematical formulations. Inspired by homotopy continuation, we establish a connection between these two models and illustrate that they are actually two sides of the same coin. Homotopy continuation is a classical method of solving nonlinear equations based on a corresponding ODE. Given this connection, we proposed a new implicit model called HomoODE that inherits the property of high accuracy from DEQs and the property of stability from Neural ODEs. Unlike DEQs, which explicitly solve an equilibrium-point-finding problem via Newton's methods in the forward pass, HomoODE solves the equilibrium-point-finding problem implicitly using a modified Neural ODE via homotopy continuation. Further, we developed an acceleration method for HomoODE with a shared learnable initial point. It is worth noting that our model also provides a better understanding of why Augmented Neural ODEs work as long as the augmented part is regarded as the equilibrium point to find. Comprehensive experiments with several image classification tasks demonstrate that HomoODE surpasses existing implicit models in terms of both accuracy and memory consumption.
Deep Learning/Generative Models and Autoencoders
This paper studies structured node classification on graphs, where the predictions should consider dependencies between the node labels. In particular, we focus on solving the problem for partially labeled graphs where it is essential to incorporate the information in the known label for predicting the unknown labels. To address this issue, we propose a novel framework leveraging the diffusion probabilistic model for structured node classification (DPM-SNC). At the heart of our framework is the extraordinary capability of DPM-SNC to (a) learn a joint distribution over the labels with an expressive reverse diffusion process and (b) make predictions conditioned on the known labels utilizing manifold-constrained sampling. Since the DPMs lack training algorithms for partially labeled data, we design a novel training algorithm to apply DPMs, maximizing a new variational lower bound. We also theoretically analyze how DPMs benefit node classification by enhancing the expressive power of GNNs based on proposing AGG-WL, which is strictly more powerful than the classic 1-WL test. We extensively verify the superiority of our DPM-SNC in diverse scenarios, which include not only the transductive setting on partially labeled graphs but also the inductive setting and unlabeled graphs.
Miscellaneous Aspects of Machine Learning/Sequential, Network, and Time Series Modeling
Although we have witnessed great success of pre-trained models in natural language processing (NLP) and computer vision (CV), limited progress has been made for general time series analysis. Unlike NLP and CV where a unified model can be used to perform different tasks, specially designed approach still dominates in each time series analysis task such as classification, anomaly detection, forecasting, and few-shot learning. The main challenge that blocks the development of pre-trained model for time series analysis is the lack of a large amount of data for training. In this work, we address this challenge by leveraging language or CV models, pre-trained from billions of tokens, for time series analysis. Specifically, we refrain from altering the self-attention and feedforward layers of the residual blocks in the pre-trained language or image model. This model, known as the Frozen Pretrained Transformer (FPT), is evaluated through fine-tuning on all major types of tasks involving time series. Our results demonstrate that pre-trained models on natural language or images can lead to a comparable or state-of-the-art performance in all main time series analysis tasks, as illustrated in Figure1. We also found both theoretically and empirically that the self-attention module behaviors similarly to principle component analysis (PCA), an observation that helps explains how transformer bridges the domain gap and a crucial step towards understanding the universality of a pre-trained transformer. The code is publicly available at https://anonymous.4open.science/r/Pretrained-LM-for-TSForcasting-C561.