论文检索

Optimization

Charles Guille-Escuret, Hiroki Naganuma, Kilian Fatras, Ioannis Mitliagkas

Understanding the optimization dynamics of neural networks is necessary for closing the gap between theory and practice. Stochastic first-order optimization algorithms are known to efficiently locate favorable minima in deep neural networks. This efficiency, however, contrasts with the non-convex and seemingly complex structure of neural loss landscapes. In this study, we delve into the fundamental geometric properties of sampled gradients along optimization paths. We focus on two key quantities, the restricted secant inequality and error bound, as well as their ratio γ, which hold high significance for first-order optimization. Our analysis reveals that these quantities exhibit predictable, consistent behavior throughout training, despite the stochasticity induced by sampling minibatches. Our findings suggest that not only do optimization trajectories never encounter significant obstacles, but they also maintain stable dynamics during the majority of training. These observed properties are sufficiently expressive to theoretically guarantee linear convergence and prescribe learning rate schedules mirroring empirical practices. We conduct our experiments on image classification, semantic segmentation and language modeling across different batch sizes, network architectures, datasets, optimizers, and initialization seeds. We discuss the impact of each factor. Our work provides novel insights into the properties of neural network loss functions, and opens the door to theoretical frameworks more relevant to prevalent practice.

Applications · Time Series

Xiwen Chen, Peijie Qiu, Wenhui Zhu, Huayu Li, Hao Wang, Aristeidis Sotiras, Yalin Wang, Abolfazl Razi

Deep neural networks, including transformers and convolutional neural networks (CNNs), have significantly improved multivariate time series classification (MTSC). However, these methods often rely on supervised learning, which does not fully account for the sparsity and locality of patterns in time series data (e.g., quantification of diseases-related anomalous points in ECG and abnormal detection in signal). To address this challenge, we formally discuss and reformulate MTSC as a weakly supervised problem, introducing a novel multiple-instance learning (MIL) framework for better localization of patterns of interest and modeling time dependencies within time series. Our novel approach, TimeMIL, formulates the temporal correlation and ordering within a time-aware MIL pooling, leveraging a tokenized transformer with a specialized learnable wavelet positional token. The proposed method surpassed 26 recent state-of-the-art MTSC methods, underscoring the effectiveness of the weakly supervised TimeMIL in MTSC. The code is available https://github.com/xiwenc1/TimeMIL.

Miscellaneous Aspects of Machine Learning · General Machine Learning Techniques

Martin Mihelich, François Castagnos, Charles Dognin

In this paper, we present two key theorems that should have significant implications for machine learning practitioners working with binary classification models. The first theorem provides a formula to calculate the maximum and minimum Precision-Recall AUC ($AUC_{PR}$) for a fixed Receiver Operating Characteristic AUC ($AUC_{ROC}$), demonstrating the variability of $AUC_{PR}$ even with a high $AUC_{ROC}$. This is particularly relevant for imbalanced datasets, where a good $AUC_{ROC}$ does not necessarily imply a high $AUC_{PR}$. The second theorem inversely establishes the bounds of $AUC_{ROC}$ given a fixed $AUC_{PR}$. Our findings highlight that in certain situations, especially for imbalanced datasets, it is more informative to prioritize $AUC_{PR}$ over $AUC_{ROC}$. Additionally, we introduce a method to determine when a higher $AUC_{ROC}$ in one model implies a higher $AUC_{PR}$ in another and vice versa, streamlining the model evaluation process.

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

Zhe Huang, Xiaowei Yu, Dajiang Zhu, Michael Hughes

Semi-supervised learning (SSL) seeks to enhance task performance by training on both labeled and unlabeled data. Mainstream SSL image classification methods mostly optimize a loss that additively combines a supervised classification objective with a regularization term derived *solely* from unlabeled data. This formulation often neglects the potential for interaction between labeled and unlabeled images. In this paper, we introduce InterLUDE, a new approach to enhance SSL made of two parts that each benefit from labeled-unlabeled interaction. The first part, embedding fusion, interpolates between labeled and unlabeled embeddings to improve representation learning. The second part is a new loss, grounded in the principle of consistency regularization, that aims to minimize discrepancies in the model's predictions between labeled versus unlabeled inputs. Experiments on standard closed-set SSL benchmarks and a medical SSL task with an uncurated unlabeled set show clear benefits to our approach. On the STL-10 dataset with only 40 labels, InterLUDE achieves **3.2%** error rate, while the best previous method reports 6.3%.

Deep Learning · Graph Neural Networks

Zheng Huang, Qihui Yang, Dawei Zhou, Yujun Yan

Although most graph neural networks (GNNs) can operate on graphs of any size, their classification performance often declines on graphs larger than those encountered during training. Existing methods insufficiently address the removal of size information from graph representations, resulting in sub-optimal performance and reliance on backbone models. In response, we propose DISGEN, a novel and model-agnostic framework designed to disentangle size factors from graph representations. DISGEN employs size- and task-invariant augmentations and introduces a decoupling loss that minimizes shared information in hidden representations, with theoretical guarantees for its effectiveness. Our empirical results show that DISGEN outperforms the state-of-the-art models by up to 6% on real-world datasets, underscoring its effectiveness in enhancing the size generalizability of GNNs. Our codes are available at: https://github.com/GraphmindDartmouth/DISGEN.

Applications · Computer Vision

Dong Lao, Yangchao Wu, Tian Yu Liu, Alex Wong, Stefano Soatto

Vision Transformer (ViT) architectures represent images as collections of high-dimensional vectorized tokens, each corresponding to a rectangular non-overlapping patch. This representation trades spatial granularity for embedding dimensionality, and results in semantically rich but spatially coarsely quantized feature maps. In order to retrieve spatial details beneficial to fine-grained inference tasks we propose a training-free method inspired by "stochastic resonance." Specifically, we perform sub-token spatial transformations to the input data, and aggregate the resulting ViT features after applying the inverse transformation. The resulting "Stochastic Resonance Transformer" (SRT) retains the rich semantic information of the original representation, but grounds it on a finer-scale spatial domain, partly mitigating the coarse effect of spatial tokenization. SRT is applicable across any layer of any ViT architecture, consistently boosting performance on several tasks including segmentation, classification, depth estimation, and others by up to 14.9% without the need for any fine-tuning. Code: https://github.com/donglao/srt.

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

Ming-Kun Xie, Jia-Hao Xiao, Pei Peng, Gang Niu, Masashi Sugiyama, Sheng-Jun Huang

The key to multi-label image classification (MLC) is to improve model performance by leveraging label correlations. Unfortunately, it has been shown that overemphasizing co-occurrence relationships can cause the overfitting issue of the model, ultimately leading to performance degradation. In this paper, we provide a causal inference framework to show that the correlative features caused by the target object and its co-occurring objects can be regarded as a mediator, which has both positive and negative impacts on model predictions. On the positive side, the mediator enhances the recognition performance of the model by capturing co-occurrence relationships; on the negative side, it has the harmful causal effect that causes the model to make an incorrect prediction for the target object, even when only co-occurring objects are present in an image. To address this problem, we propose a counterfactual reasoning method to measure the total direct effect, achieved by enhancing the direct effect caused only by the target object. Due to the unknown location of the target object, we propose patching-based training and inference to accomplish this goal, which divides an image into multiple patches and identifies the pivot patch that contains the target object. Experimental results on multiple benchmark datasets with diverse configurations validate that the proposed method can achieve state-of-the-art performance.

Applications · Time Series

Tobia Boschi, FRANCESCA BONIN, Rodrigo Ordonez-Hurtado, Alessandra Pascale, Jonathan Epperlein

This paper introduces a novel methodology for Feature Selection for Functional Classification, FSFC, that addresses the challenge of jointly performing feature selection and classification of functional data in scenarios with categorical responses and multivariate longitudinal features. FSFC tackles a newly defined optimization problem that integrates logistic loss and functional features to identify the most crucial variables for classification. To address the minimization procedure, we employ functional principal components and develop a new adaptive version of the Dual Augmented Lagrangian algorithm. The computational efficiency of FSFC enables handling high-dimensional scenarios where the number of features may considerably exceed the number of statistical units. Simulation experiments demonstrate that FSFC outperforms other machine learning and deep learning methods in computational time and classification accuracy. Furthermore, the FSFC feature selection capability can be leveraged to significantly reduce the problem's dimensionality and enhance the performances of other classification algorithms. The efficacy of FSFC is also demonstrated through a real data application, analyzing relationships between four chronic diseases and other health and demographic factors. FSFC source code is publicly available at https://github.com/IBM/funGCN.

Deep Learning

Alfred Nilsson, Klas Wijk, Sai bharath chandra Gutha, Erik Englesson, Alexandra Hotti, Carlo Saccardi, Oskar Kviman, Jens Lagergren, Ricardo Vinuesa, Hossein Azizpour

Feature selection is a crucial task in settings where data is high-dimensional or acquiring the full set of features is costly. Recent developments in neural network-based embedded feature selection show promising results across a wide range of applications. Concrete Autoencoders (CAEs), considered state-of-the-art in embedded feature selection, may struggle to achieve stable joint optimization, hurting their training time and generalization. In this work, we identify that this instability is correlated with the CAE learning duplicate selections. To remedy this, we propose a simple and effective improvement: Indirectly Parameterized CAEs (IP-CAEs). IP-CAEs learn an embedding and a mapping from it to the Gumbel-Softmax distributions' parameters. Despite being simple to implement, IP-CAE exhibits significant and consistent improvements over CAE in both generalization and training time across several datasets for reconstruction and classification. Unlike CAE, IP-CAE effectively leverages non-linear relationships and does not require retraining the jointly optimized decoder. Furthermore, our approach is, in principle, generalizable to Gumbel-Softmax distributions beyond feature selection.

Probabilistic Methods · Gaussian Processes

Alan Matias, César Lincoln Mattos, Joao Paulo Gomes, Diego Mesquita

Deep kernel learning (DKL) marries the uncertainty quantification of Gaussian processes (GPs) and the representational power of deep neural networks. However, training DKL is challenging and often leads to overfitting. Most notably, DKL often learns “non-local” kernels — incurring spurious correlations. To remedy this issue, we propose using amortized inducing points and a parameter-sharing scheme, which ties together the amortization and DKL networks. This design imposes an explicit dependency between the ELBO’s model fit and capacity terms. In turn, this prevents the former from dominating the optimization procedure and incurring the aforementioned spurious correlations. Extensive experiments show that our resulting method, *amortized varitional* DKL (AVDKL), i) consistently outperforms DKL and standard GPs for tabular data; ii) achieves significantly higher accuracy than DKL in node classification tasks; and iii) leads to substantially better accuracy and negative log-likelihood than DKL on CIFAR100.

Optimization · Stochastic

Haitong LIU, Qiang Li, Hoi To Wai

This paper studies the performative prediction problem where a learner aims to minimize the expected loss with a decision-dependent data distribution. Such setting is motivated when outcomes can be affected by the prediction model, e.g., in strategic classification. We consider a state-dependent setting where the data distribution evolves according to an underlying controlled Markov chain. We focus on stochastic derivative free optimization (DFO) where the learner is given access to a loss function evaluation oracle with the above Markovian data. We propose a two-timescale DFO($\lambda$) algorithm that features (i) a sample accumulation mechanism that utilizes every observed sample to estimate the overall gradient of performative risk, and (ii) a two-timescale diminishing step size that balances the rates of DFO updates and bias reduction. Under a general non-convex optimization setting, we show that DFO($\lambda$) requires ${\cal O}( 1 /\epsilon^3)$ samples (up to a log factor) to attain a near-stationary solution with expected squared gradient norm less than $\epsilon > 0$. Numerical experiments verify our analysis.

Social Aspects · Accountability, Transparency and Interpretability

Xingyi Zhao, Depeng Xu, Shuhan Yuan

Pre-trained language models (PLMs) are commonly used for various downstream natural language processing tasks via fine-tuning. However, recent studies have demonstrated that PLMs are vulnerable to backdoor attacks, which can mislabel poisoned samples to target outputs even after a vanilla fine-tuning process. The key challenge for defending against the backdoored PLMs is that end users who adopt the PLMs for their downstream tasks usually do not have any knowledge about the attacking strategies, such as triggers. To tackle this challenge, in this work, we propose a backdoor mitigation approach, PURE, via head pruning and normalization of attention weights. The idea is to prune the attention heads that are potentially affected by poisoned texts with only clean texts on hand and then further normalize the weights of remaining attention heads to mitigate the backdoor impacts. We conduct experiments to defend against various backdoor attacks on the classification task. The experimental results show the effectiveness of PURE in lowering the attack success rate without sacrificing the performance on clean texts.

Deep Learning · Self-Supervised Learning

Thalles Silva, Helio Pedrini, Adín Ramírez Rivera

This paper introduces a novel approach to improving the training stability of self-supervised learning (SSL) methods by leveraging a non-parametric memory of seen concepts. The proposed method involves augmenting a neural network with a memory component to stochastically compare current image views with previously encountered concepts. Additionally, we introduce stochastic memory blocks to regularize training and enforce consistency between image views. We extensively benchmark our method on many vision tasks, such as linear probing, transfer learning, few-shot classification, and image retrieval on many datasets. The experimental results consolidate the effectiveness of the proposed approach in achieving stable SSL training without additional regularizers while learning highly transferable representations and requiring less computing time and resources.

Deep Learning · Large Language Models

Chrisantha Fernando, Dylan Banarse, Henryk Michalewski, Simon Osindero, Tim Rocktäschel

Popular prompt strategies like Chain-of-Thought Prompting can dramatically improve the reasoning abilities of Large Language Models (LLMs) in various domains. However, such hand-crafted prompt-strategies are often sub-optimal. In this paper, we present Promptbreeder, a general-purpose self-referential self-improvement mechanism that evolves and adapts prompts for a given domain. Driven by an LLM, Promptbreeder mutates a population of task-prompts, evaluates them for fitness on a training set, and repeats this process over multiple generations to evolve task-prompts. Crucially, the mutation of these task-prompts is governed by mutation-prompts that the LLM generates and improves throughout evolution in a self-referential way. That is, Promptbreeder is not just improving task-prompts, but it is also improving the mutation-prompts that improve these task-prompts. Promptbreeder outperforms state-of-the-art prompt strategies such as Chain-of-Thought and Plan-and-Solve Prompting on commonly used arithmetic and commonsense reasoning benchmarks. Furthermore, Promptbreeder is able to evolve intricate task-prompts for the challenging problem of hate speech classification.

Social Aspects · Trustworthy Machine Learning

Ching-Yun (Irene) Ko, Pin-Yu Chen, Payel Das, Jeet Mohapatra, Luca Daniel

Recent years have witnessed a paradigm shift in deep learning from task-centric model design to task-agnostic representation learning and task-specific fine-tuning. Pretrained model representations are commonly evaluated extensively across various real-world tasks and used as a foundation for different downstream tasks. This paper proposes a solution for assessing the quality of representations in a task-agnostic way. To circumvent the need for real-world data in evaluation, we explore the use of synthetic binary classification tasks with Gaussian mixtures to probe pretrained models and compare the robustness-accuracy performance on pretrained representations with an idealized reference. Our approach offers a holistic evaluation, revealing intrinsic model capabilities and reducing the dependency on real-life data for model evaluation. Evaluated with various pretrained image models, the experimental results confirm that our task-agnostic evaluation correlates with actual linear probing performance on downstream tasks and can also guide parameter choice in robust linear probing to achieve a better robustness-accuracy trade-off.

Li Ding, Wen Fei, Yuyang Huang, Shuangrui Ding, Wenrui Dai, Chenglin Li, Junni Zou, Hongkai Xiong

Low-bit integer training emerges as a promising approach to mitigate the heavy burden during network training by quantizing the weights, activations, and gradients. However, existing methods cannot well achieve mixed-precision quantization for low-bit training and are commonly limited to INT8 precision. In this paper, we propose a novel low-bit integer training framework that, for the first time, achieves adaptive mixed-precision allocation (AMPA) for weights, activations, and gradients, and pushes the boundaries to a precision level below INT8. We develop a novel magnitude-based sensitivity measurement with regard to the quantization losses of weight, activation, and gradient quantization and the average gradient magnitudes, which is demonstrated as an upper bound of quantization influence in theory. We further design a layer-wise precision update strategy under observations on the quantization losses and their effects on model performance in low-bit training. Extensive experiments on different backbones and datasets show that, compared to INT8 quantization, the proposed method can achieve more than 38% BitOPs reduction with a tolerable loss below 2% in image classification, image segmentation, and language modeling.

Social Aspects · Accountability, Transparency and Interpretability

Kentaro Kanamori, Takuya Takagi, Ken Kobayashi, Yuichi Ike

This paper proposes a new algorithm for learning accurate tree-based models while ensuring the existence of recourse actions. Algorithmic Recourse (AR) aims to provide a recourse action for altering the undesired prediction result given by a model. Typical AR methods provide a reasonable action by solving an optimization task of minimizing the required effort among executable actions. In practice, however, such actions do not always exist for models optimized only for predictive performance. To alleviate this issue, we formulate the task of learning an accurate classification tree under the constraint of ensuring the existence of reasonable actions for as many instances as possible. Then, we propose an efficient top-down greedy algorithm by leveraging the adversarial training techniques. We also show that our proposed algorithm can be applied to the random forest, which is known as a popular framework for learning tree ensembles. Experimental results demonstrated that our method successfully provided reasonable actions to more instances than the baselines without significantly degrading accuracy and computational efficiency.

Deep Learning · Theory

Ahmed Imtiaz Humayun, Randall Balestriero, Richard Baraniuk

Grokking, or delayed generalization, is a phenomenon where generalization in a deep neural network (DNN) occurs long after achieving near zero training error. Previous studies have reported the occurrence of grokking in specific controlled settings, such as DNNs initialized with large-norm parameters or transformers trained on algorithmic datasets. We demonstrate that grokking is actually much more widespread and materializes in a wide range of practical settings, such as training of a convolutional neural network (CNN) on CIFAR10 or a Resnet on Imagenette. We introduce the new concept of delayed robustness, whereby a DNN groks adversarial examples and becomes robust, long after interpolation and/or generalization. We develop an analytical explanation for the emergence of both delayed generalization and delayed robustness based on the local complexity of a DNN's input-output mapping. Our local complexity measures the density of so-called ``linear regions’’ (aka, spline partition regions) that tile the DNN input space and serves as a utile progress measure for training. We provide the first evidence that, for classification problems, the linear regions undergo a phase transition during training whereafter they migrate away from the training samples (making the DNN mapping smoother there) and towards the decision boundary (making the DNN mapping less smooth there). Grokking occurs post phase transition as a robust partition of the input space thanks to the linearization of the DNN mapping around the training points. Web: https://bit.ly/grok-adversarial.

Applications · Computer Vision

Dehao Yuan, Cornelia Fermuller, Tahseen Rabbani, Furong Huang, Yiannis Aloimonos

We propose VecKM, a local point cloud geometry encoder that is descriptive and efficient to compute. VecKM leverages a unique approach by vectorizing a kernel mixture to represent the local point cloud. Such representation's descriptiveness is supported by two theorems that validate its ability to reconstruct and preserve the similarity of the local shape. Unlike existing encoders downsampling the local point cloud, VecKM constructs the local geometry encoding using all neighboring points, producing a more descriptive encoding. Moreover, VecKM is efficient to compute and scalable to large point cloud inputs: VecKM reduces the memory cost from $(n^2+nKd)$ to $(nd+np)$; and reduces the major runtime cost from computing $nK$ MLPs to $n$ MLPs, where $n$ is the size of the point cloud, $K$ is the neighborhood size, $d$ is the encoding dimension, and $p$ is a marginal factor. The efficiency is due to VecKM's unique factorizable property that eliminates the need of explicitly grouping points into neighbors. In the normal estimation task, VecKM demonstrates not only 100x faster inference speed but also highest accuracy and strongest robustness. In classification and segmentation tasks, integrating VecKM as a preprocessing module achieves consistently better performance than the PointNet, PointNet++, and point transformer baselines, and runs consistently faster by up to 10 times.

Social Aspects · Accountability, Transparency and Interpretability

Gautam Machiraju, Alexander Derry, Arjun Desai, Neel Guha, Amir-Hossein Karimi, James Zou, Russ B Altman, Christopher Re, Parag Mallick

Feature attribution, the ability to localize regions of the input data that are relevant for classification, is an important capability for ML models in scientific and biomedical domains. Current methods for feature attribution, which rely on "explaining" the predictions of end-to-end classifiers, suffer from imprecise feature localization and are inadequate for use with small sample sizes and high-dimensional datasets due to computational challenges. We introduce prospector heads, an efficient and interpretable alternative to explanation-based attribution methods that can be applied to any encoder and any data modality. Prospector heads generalize across modalities through experiments on sequences (text), images (pathology), and graphs (protein structures), outperforming baseline attribution methods by up to 26.3 points in mean localization AUPRC. We also demonstrate how prospector heads enable improved interpretation and discovery of class-specific patterns in input data. Through their high performance, flexibility, and generalizability, prospectors provide a framework for improving trust and transparency for ML models in complex domains.