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Social Aspects · Trustworthy Machine Learning

Hsiang Hsu, Guihong Li, Shaohan Hu, Chun-Fu Chen

Predictive multiplicity refers to the phenomenon in which classification tasks may admit multiple competing models that achieve almost-equally-optimal performance, yet generate conflicting outputs for individual samples.This presents significant concerns, as it can potentially result in systemic exclusion, inexplicable discrimination, and unfairness in practical applications.Measuring and mitigating predictive multiplicity, however, is computationally challenging due to the need to explore all such almost-equally-optimal models, known as the Rashomon set, in potentially huge hypothesis spaces. To address this challenge, we propose a novel framework that utilizes dropout techniques for exploring models in the Rashomon set.We provide rigorous theoretical derivations to connect the dropout parameters to properties of the Rashomon set, and empirically evaluate our framework through extensive experimentation.Numerical results show that our technique consistently outperforms baselines in terms of the effectiveness of predictive multiplicity metric estimation, with runtime speedup up to $20\times \sim 5000\times$.With efficient Rashomon set exploration and metric estimation, mitigation of predictive multiplicity is then achieved through dropout ensemble and model selection.

Social Aspects · Accountability, Transparency and Interpretability

Aditya Chattopadhyay, Kwan Ho Ryan Chan, Rene Vidal

Variational Information Pursuit (V-IP) is an interpretable-by-design framework that makes predictions by sequentially selecting a short chain of user-defined, interpretable queries about the data that are most informative for the task. The prediction is based solely on the obtained query answers, which also serve as a faithful explanation for the prediction. Applying the framework to any task requires (i) specification of a query set, and (ii) densely annotated data with query answers to train classifiers to answer queries at test time. This limits V-IP's application to small-scale tasks where manual data annotation is feasible. In this work, we focus on image classification tasks and propose to relieve this bottleneck by leveraging pretrained language and vision models. Specifically, following recent work, we propose to use GPT, a Large Language Model, to propose semantic concepts as queries for a given classification task. To answer these queries, we propose a light-weight Concept Question-Answering network (Concept-QA) which learns to answer binary queries about semantic concepts in images. We design pseudo-labels to train our Concept-QA model using GPT and CLIP (a Vision-Language Model). Empirically, we find our Concept-QA model to be competitive with state-of-the-art VQA models in terms of answering accuracy but with an order of magnitude fewer parameters. This allows for seamless integration of Concept-QA into the V-IP framework as a fast-answering mechanism. We name this method Concept-QA+V-IP. Finally, we show on several datasets that Concept-QA+V-IP produces shorter, interpretable query chains which are more accurate than V-IP trained with CLIP-based answering systems. Code available at https://github.com/adityac94/conceptqa_vip.

Theory · Deep Learning

Hancheng Min, Enrique Mallada, Rene Vidal

This paper studies the problem of training a two-layer ReLU network for binary classification using gradient flow with small initialization. We consider a training dataset with well-separated input vectors: Any pair of input data with the same label are positively correlated, and any pair with different labels are negatively correlated. Our analysis shows that, during the early phase of training, neurons in the first layer try to align with either the positive data or the negative data, depending on its corresponding weight on the second layer. A careful analysis of the neurons' directional dynamics allows us to provide an $\mathcal{O}(\frac{\log n}{\sqrt{\mu}})$ upper bound on the time it takes for all neurons to achieve good alignment with the input data, where $n$ is the number of data points and $\mu$ measures how well the data are separated. After the early alignment phase, the loss converges to zero at a $\mathcal{O}(\frac{1}{t})$ rate, and the weight matrix on the first layer is approximately low-rank. Numerical experiments on the MNIST dataset illustrate our theoretical findings.

Social Aspects · Trustworthy Machine Learning

Chongyu Fan, Jiancheng Liu, Yihua Zhang, Eric Wong, Dennis Wei, Sijia Liu

With evolving data regulations, machine unlearning (MU) has become an important tool for fostering trust and safety in today's AI models. However, existing MU methods focusing on data and/or weight perspectives often suffer limitations in unlearning accuracy, stability, and cross-domain applicability. To address these challenges, we introduce the concept of 'weight saliency' for MU, drawing parallels with input saliency in model explanation. This innovation directs MU's attention toward specific model weights rather than the entire model, improving effectiveness and efficiency. The resultant method that we call saliency unlearning (SalUn) narrows the performance gap with 'exact' unlearning (model retraining from scratch after removing the forgetting data points). To the best of our knowledge, SalUn is the first principled MU approach that can effectively erase the influence of forgetting data, classes, or concepts in both image classification and generation tasks. As highlighted below, For example, SalUn yields a stability advantage in high-variance random data forgetting, e.g., with a 0.2% gap compared to exact unlearning on the CIFAR-10 dataset. Moreover, in preventing conditional diffusion models from generating harmful images, SalUn achieves nearly 100% unlearning accuracy, outperforming current state-of-the-art baselines like Erased Stable Diffusion and Forget-Me-Not. Codes are available at https://github.com/OPTML-Group/Unlearn-Saliency.**WARNING**: This paper contains model outputs that may be offensive in nature.

Social Aspects · Trustworthy Machine Learning

Pol Labarbarie, Adrien CHAN-HON-TONG, Stéphane Herbin, Milad Leyli-abadi

Adversarial patch attacks, where a small patch is placed in the scene to fool neural networks, have been studied for numerous applications. Focusing on image classification, we consider the setting of a black-box transfer attack where an attacker does not know the target model. Instead of forcing corrupted image representations to cross the nearest decision boundaries or converge to a particular point, we propose a distribution-oriented approach. We rely on optimal transport to push the feature distribution of attacked images towards an already modeled distribution. We show that this new distribution-oriented approach leads to better transferable patches. Through digital experiments conducted on ImageNet-1K, we provide evidence that our new patches are the only ones that can simultaneously influence multiple Transformer models and Convolutional Neural Networks. Physical world experiments demonstrate that our patch can affect systems in deployment without explicit knowledge.

Deep Learning · Graph Neural Networks

Yunchong Song, Siyuan Huang, Xinbing Wang, Chenghu Zhou, Zhouhan Lin

Graph pooling compresses graph information into a compact representation. State-of-the-art graph pooling methods follow a hierarchical approach, which reduces the graph size step-by-step. These methods must balance memory efficiency with preserving node information, depending on whether they use node dropping or node clustering. Additionally, fixed pooling ratios or numbers of pooling layers are predefined for all graphs, which prevents personalized pooling structures from being captured for each individual graph. In this work, inspired by bottom-up grammar induction, we propose an efficient graph parsing algorithm to infer the pooling structure, which then drives graph pooling. The resulting Graph Parsing Network (GPN) adaptively learns personalized pooling structure for each individual graph. GPN benefits from the discrete assignments generated by the graph parsing algorithm, allowing good memory efficiency while preserving node information intact. Experimental results on standard benchmarks demonstrate that GPN outperforms state-of-the-art graph pooling methods in graph classification tasks while being able to achieve competitive performance in node classification tasks. We also conduct a graph reconstruction task to show GPN's ability to preserve node information and measure both memory and time efficiency through relevant tests.

Keller Jordan

Neural network trainings are stochastic, causing the performance of trained networks to vary across repeated runs of training.We contribute the following results towards understanding this variation.(1) Despite having significant variance on their test-sets, we demonstrate that standard CIFAR-10 and ImageNet trainings have little variance in their performance on the test-distributions from which their test-sets are sampled.(2) We introduce the independent errors assumption and show that it suffices to recover the structure and variance of the empirical accuracy distribution across repeated runs of training.(3) We prove that test-set variance is unavoidable given the observation that ensembles of identically trained networks are calibrated (Jiang et al., 2021), and demonstrate that the variance of binary classification trainings closely follows a simple formula based on the error rate and number of test examples.(4) We conduct preliminary studies of data augmentation, learning rate, finetuning instability and distribution-shift through the lens of variance between runs.

Deep Learning · Self-Supervised Learning

Xi Weng, Yunhao Ni, Tengwei Song, Jie Luo, Rao Anwer, Salman Khan, Fahad Khan, Lei Huang

Whitening loss offers a theoretical guarantee against feature collapse in self-supervised learning (SSL) with joint embedding architectures. Typically, it involves a hard whitening approach, transforming the embedding and applying loss to the whitened output. In this work, we introduce Spectral Transformation (ST), a framework to modulate the spectrum of embedding and to seek for functions beyond whitening that can avoid dimensional collapse. We show that whitening is a special instance of ST by definition, and our empirical investigations unveil other ST instances capable of preventing collapse. Additionally, we propose a novel ST instance named IterNorm with trace loss (INTL). Theoretical analysis confirms INTL's efficacy in preventing collapse and modulating the spectrum of embedding toward equal-eigenvalues during optimization. Our experiments on ImageNet classification and COCO object detection demonstrate INTL's potential in learning superior representations. The code is available at https://github.com/winci-ai/INTL.

Deep Learning · Large Language Models

Jiahuan Yan, Bo Zheng, Hongxia Xu, Yiheng Zhu, Danny Chen, Jimeng Sun, Jian Wu, Jintai Chen

The transferability of deep neural networks (DNNs) has made significant progress in image and language processing. However, due to the heterogeneity among tables, such DNN bonus is still far from being well exploited on tabular data prediction (e.g., regression or classification tasks). Condensing knowledge from diverse domains, language models (LMs) possess the capability to comprehend feature names from various tables, potentially serving as versatile learners in transferring knowledge across distinct tables and diverse prediction tasks, but their discrete text representation space is inherently incompatible with numerical feature values in tables. In this paper, we present TP-BERTa, a specifically pre-trained LM for tabular data prediction. Concretely, a novel relative magnitude tokenization converts scalar numerical feature values to finely discrete, high-dimensional tokens, and an intra-feature attention approach integrates feature values with the corresponding feature names. Comprehensive experiments demonstrate that our pre-trained TP-BERTa leads the performance among tabular DNNs and is competitive with Gradient Boosted Decision Tree models in typical tabular data regime.

Deep Learning · Theory

Zhiwei Xu, Yutong Wang, Spencer Frei, Gal Vardi, Wei Hu

Neural networks trained by gradient descent (GD) have exhibited a number of surprising generalization behaviors. First, they can achieve a perfect fit to noisy training data and still generalize near-optimally, showing that overfitting can sometimes be benign. Second, they can undergo a period of classical, harmful overfitting---achieving a perfect fit to training data with near-random performance on test data---before transitioning (''grokking'') to near-optimal generalization later in training. In this work, we show that both of these phenomena provably occur in two-layer ReLU networks trained by GD on XOR cluster data where a constant fraction of the training labels are flipped. In this setting, we show that after the first step of GD, the network achieves 100\% training accuracy, perfectly fitting the noisy labels in the training data, but achieves near-random test accuracy. At a later training step, the network achieves near-optimal test accuracy while still fitting the random labels in the training data, exhibiting a ''grokking'' phenomenon. This provides the first theoretical result of benign overfitting in neural network classification when the data distribution is not linearly separable. Our proofs rely on analyzing the feature learning process under GD, which reveals that the network implements a non-generalizable linear classifier after one step and gradually learns generalizable features in later steps.

Gundeep Arora, Srujana Merugu, Anoop Saladi, Rajeev Rastogi

Binary classification typically involves predicting the label of an instance based on whether the model score for the positive class exceeds a threshold chosen based on the application requirements (e.g., maximizing recall for a precision bound). However, model scores are often not aligned with true positivity rate. This is especially true when the training involves a differential sampling of classes or there is distributional drift between train and test settings. In this paper, we provide theoretical analysis and empirical evidence of the dependence of estimation bias on both uncertainty and model score. Further, we formulate the decision boundary selection using both model score and uncertainty, prove that it is NP-hard, and present algorithms based on dynamic programming and isotonic regression. Evaluation of the proposed algorithms on three real-world datasets yield 25\%-40\% improvement in recall at high precision bounds over the traditional approach of using model score alone, highlighting the benefits of leveraging uncertainty.

Deep Learning · Generative Models and Autoencoders

Kai Chen, Enze Xie, Zhe Chen, Yibo Wang, Lanqing HONG, Zhenguo Li, Dit-Yan Yeung

Diffusion models have attracted significant attention due to the remarkable ability to create content and generate data for tasks like image classification. However, the usage of diffusion models to generate the high-quality object detection data remains an underexplored area, where not only image-level perceptual quality but also geometric conditions such as bounding boxes and camera views are essential. Previous studies have utilized either copy-paste synthesis or layout-to-image (L2I) generation with specifically designed modules to encode the semantic layouts. In this paper, we propose the GeoDiffusion, a simple framework that can flexibly translate various geometric conditions into text prompts and empower pre-trained text-to-image (T2I) diffusion models for high-quality detection data generation. Unlike previous L2I methods, our GeoDiffusion is able to encode not only the bounding boxes but also extra geometric conditions such as camera views in self-driving scenes. Extensive experiments demonstrate GeoDiffusion outperforms previous L2I methods while maintaining 4x training time faster. To the best of our knowledge, this is the first work to adopt diffusion models for layout-to-image generation with geometric conditions and demonstrate that L2I-generated images can be beneficial for improving the performance of object detectors.

Miscellaneous Aspects of Machine Learning · Representation Learning

Wentao Wu, Aleksei Timofeev, Chen Chen, Bowen Zhang, Kun Duan, Shuangning Liu, Yantao Zheng, Jonathon Shlens, Xianzhi Du, Yinfei Yang

We present MOFI, Manifold OF Images, a new vision foundation model designed to learn image representations from noisy entity annotated images. MOFI differs from previous work in two key aspects: 1. pre-training data, and 2. training recipe. Regarding data, we introduce a new approach to automatically assign entity labels to images from noisy image-text pairs. Our approach involves employing a named entity recognition model to extract entities from the alt-text, and then using a CLIP model to select the correct entities as labels of the paired image. It's a simple, cost-effective method that can scale to handle billions of web-mined image-text pairs. Through this method, we have created Image-to-Entities (I2E), a new dataset with 1 billion images and 2 million distinct entities, covering rich visual concepts in the wild. Building upon the I2E dataset, we study different training recipes like supervised pre-training, contrastive pre-training, and multi-task learning. For constrastive pre-training, we treat entity names as free-form text, and further enrich them with entity descriptions. Experiments show that supervised pre-training with large-scale fine-grained entity labels is highly effective for image retrieval tasks, and multi-task training further improves the performance. The final MOFI model achieves 86.66\% mAP on the challenging GPR1200 dataset, surpassing the previous state-of-the-art performance of 72.19% from OpenAI's CLIP model. Further experiments on zero-shot and linear probe image classification also show that MOFI outperforms a CLIP model trained on the original image-text data, demonstrating the effectiveness of the I2E dataset in learning strong image representations. We release our code and model weights at https://github.com/apple/ml-mofi.

Theory · Everything Else

Eduardo Dadalto Câmara Gomes, Marco Romanelli, Georg Pichler, Pablo Piantanida

Misclassification detection is an important problem in machine learning, as it allows for the identification of instances where the model's predictions are unreliable. However, conventional uncertainty measures such as Shannon entropy do not provide an effective way to infer the real uncertainty associated with the model's predictions. In this paper, we introduce a novel data-driven measure of uncertainty relative to an observer for misclassification detection. By learning patterns in the distribution of soft-predictions, our uncertainty measure can identify misclassified samples based on the predicted class probabilities. Interestingly, according to the proposed measure, soft-predictions corresponding to misclassified instances can carry a large amount of uncertainty, even though they may have low Shannon entropy. We demonstrate empirical improvements over multiple image classification tasks, outperforming state-of-the-art misclassification detection methods.

Probabilistic Methods

Trung Trinh, Markus Heinonen, Luigi Acerbi, Samuel Kaski

Deep Ensembles (DEs) demonstrate improved accuracy, calibration and robustness to perturbations over single neural networks partly due to their functional diversity. Particle-based variational inference (ParVI) methods enhance diversity by formalizing a repulsion term based on a network similarity kernel. However, weight-space repulsion is inefficient due to over-parameterization, while direct function-space repulsion has been found to produce little improvement over DEs. To sidestep these difficulties, we propose First-order Repulsive Deep Ensemble (FoRDE), an ensemble learning method based on ParVI, which performs repulsion in the space of first-order input gradients. As input gradients uniquely characterize a function up to translation and are much smaller in dimension than the weights, this method guarantees that ensemble members are functionally different. Intuitively, diversifying the input gradients encourages each network to learn different features, which is expected to improve the robustness of an ensemble. Experiments on image classification datasets and transfer learning tasks show that FoRDE significantly outperforms the gold-standard DEs and other ensemble methods in accuracy and calibration under covariate shift due to input perturbations.

Deep Learning

Ganesh Ramachandra Kini, Vala Vakilian, Tina Behnia, Jaidev Gill, Christos Thrampoulidis

Supervised contrastive loss (SCL) is a competitive and often superior alternative to the cross-entropy loss for classification. While prior studies have demonstrated that both losses yield symmetric training representations under balanced data, this symmetry breaks under class imbalances. This paper presents an intriguing discovery: the introduction of a ReLU activation at the final layer effectively restores the symmetry in SCL-learned representations. We arrive at this finding analytically, by establishing that the global minimizers of an unconstrained features model with SCL loss and entry-wise non-negativity constraints form an orthogonal frame. Extensive experiments conducted across various datasets, architectures, and imbalance scenarios corroborate our finding. Importantly, our experiments reveal that the inclusion of the ReLU activation restores symmetry without compromising test accuracy. This constitutes the first geometry characterization of SCL under imbalances. Additionally, our analysis and experiments underscore the pivotal role of batch selection strategies in representation geometry. By proving necessary and sufficient conditions for mini-batch choices that ensure invariant symmetric representations, we introduce batch-binding as an efficient strategy that guarantees these conditions hold.

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

Michalis Titsias, Alexandre Galashov, Amal Rannen-Triki, Razvan Pascanu, Yee Whye Teh, Jorg Bornschein

In Online Continual Learning (OCL) a learning system receives a stream of data and sequentially performs prediction and training steps. Key challenges in OCL include automatic adaptation to the specific non-stationary structure of the data and maintaining appropriate predictive uncertainty. To address these challenges we introduce a probabilistic Bayesian online learning approach that utilizes a (possibly pretrained) neural representation and a state space model over the linear predictor weights. Non-stationarity in the linear predictor weights is modelled using a “parameter drift” transition density, parametrized by a coefficient that quantifies forgetting. Inference in the model is implemented with efficient Kalman filter recursions which track the posterior distribution over the linear weights, while online SGD updates over the transition dynamics coefficient allow for adaptation to the non-stationarity observed in the data. While the framework is developed assuming a linear Gaussian model, we extend it to deal with classification problems and for fine-tuning the deep learning representation. In a set of experiments in multi-class classification using data sets such as CIFAR-100 and CLOC we demonstrate the model's predictive ability and its flexibility in capturing non-stationarity.

Deep Learning · Graph Neural Networks

Miltiadis (Miltos) Kofinas, Boris Knyazev, Yan Zhang, Yunlu Chen, Gertjan J Burghouts, Efstratios Gavves, Cees G Snoek, David Zhang

Neural networks that process the parameters of other neural networks find applications in domains as diverse as classifying implicit neural representations, generating neural network weights, and predicting generalization errors. However, existing approaches either overlook the inherent permutation symmetry in the neural network or rely on intricate weight-sharing patterns to achieve equivariance, while ignoring the impact of the network architecture itself. In this work, we propose to represent neural networks as computational graphs of parameters, which allows us to harness powerful graph neural networks and transformers that preserve permutation symmetry. Consequently, our approach enables a single model to encode neural computational graphs with diverse architectures. We showcase the effectiveness of our method on a wide range of tasks, including classification and editing of implicit neural representations, predicting generalization performance, and learning to optimize, while consistently outperforming state-of-the-art methods. The source code is open-sourced at https://github.com/mkofinas/neural-graphs.

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

Siyuan Li, Weiyang Jin, Zedong Wang, Fang Wu, Zicheng Liu, Cheng Tan, Stan Z Li

Semi-supervised learning (SSL) has witnessed great progress with various improvements in the self-training framework with pseudo labeling. The main challenge is how to distinguish high-quality pseudo labels against the confirmation bias. However, existing pseudo-label selection strategies are limited to pre-defined schemes or complex hand-crafted policies specially designed for classification, failing to achieve high-quality labels, fast convergence, and task versatility simultaneously. To these ends, we propose a Semi-supervised Reward framework (SemiReward) that predicts reward scores to evaluate and filter out high-quality pseudo labels, which is pluggable to mainstream SSL methods in wide task types and scenarios. To mitigate confirmation bias, SemiReward is trained online in two stages with a generator model and subsampling strategy. With classification and regression tasks on 13 standard SSL benchmarks across three modalities, extensive experiments verify that SemiReward achieves significant performance gains and faster convergence speeds upon Pseudo Label, FlexMatch, and Free/SoftMatch. Code and models are available at https://github.com/Westlake-AI/SemiReward.

Applications · Neuroscience, Cognitive Science

Yizhou Jiang, Kunlin Hu, Tianren Zhang, Haichuan Gao, Yuqian Liu, Ying Fang, Feng Chen

Spiking neural networks (SNNs) are energy-efficient and hold great potential for large-scale inference. Since training SNNs from scratch is costly and has limited performance, converting pretrained artificial neural networks (ANNs) to SNNs is an attractive approach that retains robust performance without additional training data and resources. However, while existing conversion methods work well on convolution networks, emerging Transformer models introduce unique mechanisms like self-attention and test-time normalization, leading to non-causal non-linear interactions unachievable by current SNNs. To address this, we approximate these operations in both temporal and spatial dimensions, thereby providing the first SNN conversion pipeline for Transformers. We propose \textit{Universal Group Operators} to approximate non-linear operations spatially and a \textit{Temporal-Corrective Self-Attention Layer} that approximates spike multiplications at inference through an estimation-correction approach. Our algorithm is implemented on a pretrained ViT-B/32 from CLIP, inheriting its zero-shot classification capabilities, while improving control over conversion losses. To our knowledge, this is the first direct training-free conversion of a pretrained Transformer to a purely event-driven SNN, promising for neuromorphic hardware deployment.