Large Language Models have shown tremendous performance on a large variety of natural language processing tasks, ranging from text comprehension to common sense reasoning. However, the mechanisms responsible for this success remain opaque, and it is unclear whether LLMs can achieve human-like cognitive capabilities or whether these models are still fundamentally circumscribed. Abstract reasoning is a fundamental task for cognition, consisting of finding and applying a general pattern from few data. Evaluating deep neural architectures on this task could give insight into their potential limitations regarding reasoning and their broad generalisation abilities, yet this is currently an under-explored area. In this paper, we introduce a new benchmark for evaluating language models beyond memorization on abstract reasoning tasks. We perform extensive evaluations of state-of-the-art LLMs, showing that they currently achieve very limited performance in contrast with other natural language tasks, even when applying techniques that have been shown to improve performance on other NLP tasks. We argue that guiding LLM generation to follow causal paths could help improve the generalisation and reasoning abilities of LLMs.
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A Deep Probabilistic Spatiotemporal Framework for Dynamic Graph Representation Learning with Application to Brain Disorder Identification
PDF ↗Recent applications of pattern recognition techniques on brain connectome classification using functional connectivity (FC) are shifting towards acknowledging the non-Euclidean topology and dynamic aspects of brain connectivity across time. In this paper, a deep spatiotemporal variational Bayes (DSVB) framework is proposed to learn time-varying topological structures in dynamic FC networks for identifying autism spectrum disorder (ASD) in human participants. The framework incorporates a spatial-aware recurrent neural network with an attention-based message passing scheme to capture rich spatiotemporal patterns across dynamic FC networks. To overcome model overfitting on limited training datasets, an adversarial training strategy is introduced to learn graph embedding models that generalize well to unseen brain networks. Evaluation on the ABIDE resting-state functional magnetic resonance imaging dataset shows that our proposed framework substantially outperforms state-of-the-art methods in identifying patients with ASD. Dynamic FC analyses with DSVB-learned embeddings reveal apparent group differences between ASD and healthy controls in brain network connectivity patterns and switching dynamics of brain states.
Neural networks often assume independence among input data samples, disregarding correlations arising from inherent clustering patterns in real-world datasets (e.g., due to different sites or repeated measurements). Recently, mixed effects neural networks (MENNs) which separate cluster-specific 'random effects' from cluster-invariant 'fixed effects' have been proposed to improve generalization and interpretability for clustered data. However, existing methods only allow for approximate quantification of cluster effects and are limited to regression and binary targets with only one clustering feature. We present MC-GMENN, a novel approach employing Monte Carlo techniques to train Generalized Mixed Effects Neural Networks. We empirically demonstrate that MC-GMENN outperforms existing mixed effects deep learning models in terms of generalization performance, time complexity, and quantification of inter-cluster variance. Additionally, MC-GMENN is applicable to a wide range of datasets, including multi-class classification tasks with multiple high-cardinality categorical features. For these datasets, we show that MC-GMENN outperforms conventional encoding and embedding methods, simultaneously offering a principled methodology for interpreting the effects of clustering patterns.
Data augmentation plays a critical role in improving model performance across various domains, but it becomes challenging with graph data due to their complex and irregular structure. To address this issue, we propose EPIC (Edit Path Interpolation via learnable Cost), a novel interpolation-based method for augmenting graph datasets. To interpolate between two graphs lying in an irregular domain, EPIC leverages the concept of graph edit distance, constructing an edit path that represents the transformation process between two graphs via edit operations. Moreover, our method introduces a context-sensitive cost model that accounts for the importance of specific edit operations formulated through a learning framework. This allows for a more nuanced transformation process, where the edit distance is not merely count-based but reflects meaningful graph attributes. With randomly sampled graphs from the edit path, we enrich the training set to enhance the generalization capability of classification models. Experimental evaluations across several benchmark datasets demonstrate that our approach outperforms existing augmentation techniques in many tasks.
Interpretable Network Visualizations: A Human-in-the-Loop Approach for Post-hoc Explainability of CNN-based Image Classification
PDF ↗Transparency and explainability in image classification are essential for establishing trust in machine learning models and detecting biases and errors. State-of-the-art explainability methods generate saliency maps to show where a specific class is identified, without providing a detailed explanation of the model's decision process. Striving to address such a need, we introduce a post-hoc method that explains the entire feature extraction process of a Convolutional Neural Network. These explanations include a layer-wise representation of the features the model extracts from the input. Such features are represented as saliency maps generated by clustering and merging similar feature maps, to which we associate a weight derived by generalizing Grad-CAM for the proposed methodology. To further enhance these explanations, we include a set of textual labels collected through a gamified crowdsourcing activity and processed using NLP techniques and Sentence-BERT. Finally, we show an approach to generate global explanations by aggregating labels across multiple images.
The presence of noisy labels in a training dataset can significantly impact the performance of machine learning models. In response to this issue, researchers have focused on identifying clean samples and reducing the influence of noisy labels. Recent works in this field have achieved notable success in terms of generalizability, albeit at the expense of extensive computing resources. Therefore, reducing computational costs remains a crucial challenge. Concurrently, in other research areas, there has been a focus on developing fine-tuning techniques to efficiently achieve high generalization performance. Despite their proven efficiently achievable generalization capabilities, these techniques have seen limited exploration from a label noise point of view. In this research, we aim to find an effective approach to fine-tune pre-trained models for noisy labeled datasets. To achieve this goal, we empirically investigate the characteristics of pre-trained models on noisy labels and propose an algorithm, named TURN. We present the results of extensive testing and demonstrate both efficient and improved denoising performance on various benchmarks, surpassing previous methods.
As Artificial Intelligence evolves, the neural models vulnerable to adversarial attacks may produce fatal results in critical applications. This paper mainly discusses the robustness of the compressed neural models facing adversarial attacks. A few studies discuss the interaction between model compression and adversarial attack. However, they focus on the robustness against the traditional attacks designed for the dense models, not the attacks intended explicitly for the compressed models, using sparsity and quantization techniques. Compressed models often have fewer parameters and smaller sizes that are more friendly to resource-limited devices than dense models, so they are widely deployed in various edge and mobile devices. However, introducing the sparsity and quantization into neural models further imposes higher attack risks. A specific adversarial attack method (Spear) is proposed to generate the particular adversarial attack samples for evaluating the robustness of the compressed models. The Spear attack finds minimal perturbations to create the attack samples to maximize the different behaviors between the compressed and dense reference models. We demonstrate the proposed Spear attack technique can generally be applied to various networks and tasks through quantitative and ablation experiments.
DiffStega: Towards Universal Training-Free Coverless Image Steganography with Diffusion Models
PDF ↗Traditional image steganography focuses on concealing one image within another, aiming to avoid steganalysis by unauthorized entities. Coverless image steganography (CIS) enhances imperceptibility by not using any cover image. Recent works have utilized text prompts as keys in CIS through diffusion models. However, this approach faces three challenges: invalidated when private prompt is guessed, crafting public prompts for semantic diversity, and the risk of prompt leakage during frequent transmission. To address these issues, we propose DiffStega, an innovative training-free diffusion-based CIS strategy for universal application. DiffStega uses a password-dependent reference image as an image prompt alongside the text, ensuring that only authorized parties can retrieve the hidden information. Furthermore, we develop Noise Flip technique to further secure the steganography against unauthorized decryption. To comprehensively assess our method across general CIS tasks, we create a dataset comprising various image steganography instances. Experiments indicate substantial improvements in our method over existing ones, particularly in aspects of versatility, password sensitivity, and recovery quality. Codes are available at https://github.com/evtricks/DiffStega.
Advancing Generalized Transfer Attack with Initialization Derived Bilevel Optimization and Dynamic Sequence Truncation
PDF ↗Transfer attacks generate significant interest for real-world black-box applications by crafting transferable adversarial examples through surrogate models. Whereas, existing works essentially directly optimize the single-level objective w.r.t. the surrogate model, which always leads to poor interpretability of attack mechanism and limited generalization performance over unknown victim models. In this work, we propose the BilEvel Transfer AttacK (BETAK) framework by establishing an initialization derived bilevel optimization paradigm, which explicitly reformulates the nested constraint relationship between the Upper-Level (UL) pseudo-victim attacker and the Lower-Level (LL) surrogate attacker. Algorithmically, we introduce the Hyper Gradient Response (HGR) estimation as an effective feedback for the transferability over pseudo-victim attackers, and propose the Dynamic Sequence Truncation (DST) technique to dynamically adjust the back-propagation path for HGR and reduce computational overhead simultaneously. Meanwhile, we conduct detailed algorithmic analysis and provide convergence guarantee to support non-convexity of the LL surrogate attacker. Extensive evaluations demonstrate substantial improvement of BETAK (e.g., 53.41% increase of attack success rates against IncRes-v2_ens victim) against different victims and defense methods in targeted and untargeted attack scenarios.
Detecting and Understanding Vulnerabilities in Language Models via Mechanistic Interpretability
PDF ↗Large Language Models (LLMs), characterized by being trained on broad amounts of data in a self-supervised manner, have shown impressive performance across a wide range of tasks. Indeed, their generative abilities have aroused interest on the application of LLMs across a wide range of contexts. However, neural networks in general, and LLMs in particular, are known to be vulnerable to adversarial attacks, where an imperceptible change to the input can mislead the output of the model. This is a serious concern that impedes the use of LLMs on high-stakes applications, such as healthcare, where a wrong prediction can imply serious consequences. Even though there are many efforts on making LLMs more robust to adversarial attacks, there are almost no works that study how and where these vulnerabilities that make LLMs prone to adversarial attacks happen. Motivated by these facts, we explore how to localize and understand vulnerabilities, and propose a method, based on Mechanistic Interpretability (MI) techniques, to guide this process. Specifically, this method enables us to detect vulnerabilities related to a concrete task by (i) obtaining the subset of the model that is responsible for that task, (ii) generating adversarial samples for that task, and (iii) using MI techniques together with the previous samples to discover and understand the possible vulnerabilities. We showcase our method on a pretrained GPT-2 Small model carrying out the task of predicting 3-letter acronyms to demonstrate its effectiveness on locating and understanding concrete vulnerabilities of the model.
The real-world deployment of machine learning algorithms often poses challenges due to shifts in data distributions and tasks. These shifts can lead to a degradation in model performance, as the model may not have encountered such changes during training. Additionally, they can make it difficult for the model to generalize to new scenarios and can result in poor performance in real-world applications. In this talk, I will present our research on building machine learning models that are highly generalizable and easily adaptable to different shifts. Specifically, I will first discuss our approach to improving out-of-distribution robustness and mitigating spurious correlations by training environment-invariant models through selective augmentation and post-hoc rectification. Second, I will present our techniques for continuous and rapid adaptation of models to new tasks and environments. This includes methods to facilitate compositional generalization and adaptation by extracting relationships from historical observations and to enhance reliable adaptation even in the face of imperfect observations. Additionally, I will showcase our successful practices for addressing shifts in real-world applications, such as in the healthcare, e-commerce, and transportation industries. The talk will also touch upon the remaining challenges and outline future research directions in this area.
This paper reveals a data bias issue that can profoundly hinder the performance of machine learning models in malicious URL detection. We describe how such bias can be diagnosed using interpretable machine learning techniques and further argue that such biases naturally exist in the real world security data for training a classification model. To counteract these challenges, we propose a debiased training strategy that can be applied to most deep-learning based models to alleviate the negative effects of the biased features. The solution is based on the technique of adversarial training to train deep neural networks learning invariant embedding from biased data. Through extensive experimentation, we substantiate that our innovative strategy fosters superior generalization capabilities across both CNN-based and RNN-based detection models. The findings presented in this work not only expose a latent issue in the field but also provide an actionable remedy, marking a significant step forward in the pursuit of more reliable and robust malicious URL detection.
The Machine-Learning-as-a-Service (MLaaS) framework allows one to grab low-hanging fruit of machine learning techniques and data science, without either much expertise for this sophisticated sphere or provision of specific infrastructures. However, the requirement of revealing all training data to the service provider raises new concerns in terms of privacy leakage, storage consumption, efficiency, bandwidth, etc. In this paper, we propose a lightweight privacy-preserving MLaaS framework by combining Compressive Sensing (CS) and Generative Networks. It’s constructed on the favorable facts observed in recent works that general inference tasks could be fulfilled with generative networks and classifier trained on compressed measurements, since the generator could model the data distribution and capture discriminative information which are useful for classification. To improve the performance of the MLaaS framework, the supervised generative models of the server are trained and optimized with prior knowledge provided by the client. In order to prevent the service provider from recovering the original data as well as identifying the queried results, a noise-addition mechanism is designed and adopted into the compressed data domain. Empirical results confirmed its performance superiority in accuracy and resource consumption against the state-of-the-art privacy preserving MLaaS frameworks.
Federated Learning (FL) is a promising privacy-preserving distributed learning paradigm but suffers from high communi- cation cost when training large-scale machine learning models. Sign-based methods, such as SignSGD, have been proposed as a biased gradient compression technique for reducing the communication cost. However, sign-based algorithms could diverge under heterogeneous data, which thus motivated the de- velopment of advanced techniques, such as the error-feedback method and stochastic sign-based compression, to fix this issue. Nevertheless, these methods still suffer from slower convergence rates, and none of them allows multiple local SGD updates like FedAvg. In this paper, we propose a novel noisy perturbation scheme with a general symmetric noise distribution for sign-based compression, which not only al- lows one to flexibly control the bias-variance tradeoff for the compressed gradient, but also provides a unified viewpoint to existing stochastic sign-based methods. More importantly, the proposed scheme enables the development of the very first sign-based FedAvg algorithm (z-SignFedAvg) to accelerate the convergence. Theoretically, we show that z-SignFedAvg achieves a faster convergence rate than existing sign-based methods and, under the uniformly distributed noise, can enjoy the same convergence rate as its uncompressed counterpart. Extensive experiments are conducted to demonstrate that the z-SignFedAvg can achieve competitive empirical performance on real datasets and outperforms existing schemes.
Limited Memory Online Gradient Descent for Kernelized Pairwise Learning with Dynamic Averaging
PDF ↗Pairwise learning, an important domain within machine learning, addresses loss functions defined on pairs of training examples, including those in metric learning and AUC maximization. Acknowledging the quadratic growth in computation complexity accompanying pairwise loss as the sample size grows, researchers have turned to online gradient descent (OGD) methods for enhanced scalability. Recently, an OGD algorithm emerged, employing gradient computation involving prior and most recent examples, a step that effectively reduces algorithmic complexity to O(T), with T being the number of received examples. This approach, however, confines itself to linear models while assuming the independence of example arrivals. We introduce a lightweight OGD algorithm that does not require the independence of examples and generalizes to kernel pairwise learning. Our algorithm builds the gradient based on a random example and a moving average representing the past data, which results in a sub-linear regret bound with a complexity of O(T). Furthermore, through the integration of O(√T logT) random Fourier features, the complexity of kernel calculations is effectively minimized. Several experiments with real-world datasets show that the proposed technique outperforms kernel and linear algorithms in offline and online scenarios.
The Alternating Direction Method of Multipliers (ADMM) has gained significant attention across a broad spectrum of machine learning applications. Incorporating the over-relaxation technique shows potential for enhancing the convergence rate of ADMM. However, determining optimal algorithmic parameters, including both the associated penalty and relaxation parameters, often relies on empirical approaches tailored to specific problem domains and contextual scenarios. Incorrect parameter selection can significantly hinder ADMM's convergence rate. To address this challenge, in this paper we first propose a general approach to optimize the value of penalty parameter, followed by a novel closed-form formula to compute the optimal relaxation parameter in the context of linear quadratic problems (LQPs). We then experimentally validate our parameter selection methods through random instantiations and diverse imaging applications, encompassing diffeomorphic image registration, image deblurring, and MRI reconstruction.
Machine learning-assisted retrosynthesis prediction models have been gaining widespread adoption, though their performances oftentimes degrade significantly when deployed in real-world applications embracing out-of-distribution (OOD) molecules or reactions. Despite steady progress on standard benchmarks, our understanding of existing retrosynthesis prediction models under the premise of distribution shifts remains stagnant. To this end, we first formally sort out two types of distribution shifts in retrosynthesis prediction and construct two groups of benchmark datasets. Next, through comprehensive experiments, we systematically compare state-of-the-art retrosynthesis prediction models on the two groups of benchmarks, revealing the limitations of previous in-distribution evaluation and re-examining the advantages of each model. More remarkably, we are motivated by the above empirical insights to propose two model-agnostic techniques that can improve the OOD generalization of arbitrary off-the-shelf retrosynthesis prediction algorithms. Our preliminary experiments show their high potential with an average performance improvement of 4.6%, and the established benchmarks serve as a foothold for further retrosynthesis prediction research towards OOD generalization.
Novelty detection is a critical task for deploying machine learning models in the open world. A crucial property of novelty detection methods is universality which can be interpreted as generalization across various distributions of training or test data. More precisely for novelty detection distribution shifts may occur in the training set or the test set. Shifts in the training set refer to cases where we train a novelty detector on a new dataset and expect strong transferability. Conversely distribution shifts in the test set indicate the methods' performance when the trained model encounters a shifted test sample. We experimentally show that existing methods falter in maintaining universality which stems from their rigid inductive biases. Motivated by this we aim for more generalized techniques that have more adaptable inductive biases. In this context we leverage the fact that contrastive learning provides an efficient framework to easily switch and adapt to new inductive biases through the proper choice of augmentations in forming the negative pairs. We propose a novel probabilistic auto-negative pair generation method AutoAugOOD along with contrastive learning to yield a universal novelty detector method. Our experiments demonstrate the superiority of our method under different distribution shifts in various image benchmark datasets. Notably our method emerges universality in the lens of adaptability to different setups of novelty detection including one-class unlabeled multi-class and labeled multi-class settings.
Out-of-distribution (OOD) detection is essential for deploying machine learning models in open-world environments. Activation-based methods are a key approach in OOD detection working to mitigate overconfident predictions of OOD data. These techniques rectifying anomalous activations enhancing the distinguishability between in-distribution (ID) data and OOD data. However they assume by default that every channel is necessary for OOD detection and rectify anomalous activations in each channel. Empirical evidence has shown that there is a significant difference among various channels in OOD detection and discarding some channels can greatly enhance the performance of OOD detection. Based on this insight we propose \underline D iscriminability-\underline D riven \underline C hannel \underline S election (DDCS) which leverages an adaptive channel selection by estimating the discriminative score of each channel to boost OOD detection. The discriminative score takes inter-class similarity and inter-class variance of training data into account. However the estimation of discriminative score itself is susceptible to anomalous activations. To better estimate score we pre-rectify anomalous activations for each channel mildly. The experimental results show that DDCS achieves state-of-the-art performance on CIFAR and ImageNet-1K benchmarks. Moreover DDCS can generalize to different backbones and OOD scores.
Deep Learning · Theory
Transformers have achieved extraordinary success in modern machine learning due to their excellent ability to handle sequential data, especially in next-token prediction (NTP) tasks. However, the theoretical understanding of their performance in NTP is limited, with existing studies focusing mainly on asymptotic performance. This paper provides a fine-grained non-asymptotic analysis of the training dynamics of a one-layer transformer consisting of a self-attention module followed by a feed-forward layer. We first characterize the essential structural properties of training datasets for NTP using a mathematical framework based on partial orders. Then, we design a two-stage training algorithm, where the pre-processing stage for training the feed-forward layer and the main stage for training the attention layer exhibit fast convergence performance. Specifically, both layers converge sub-linearly to the direction of their corresponding max-margin solutions. We also show that the cross-entropy loss enjoys a linear convergence rate. Furthermore, we show that the trained transformer presents non-trivial prediction ability with dataset shift, which sheds light on the remarkable generalization performance of transformers. Our analysis technique involves the development of novel properties on the attention gradient and further in-depth analysis of how these properties contribute to the convergence of the training process. Our experiments further validate our theoretical findings.