Daily Papers

We present Graph Neural Diffusion (GRAND) that approaches deep learning on graphs as a continuous diffusion process and treats Graph Neural Networks (GNNs) as discretisations of an underlying PDE. In our model, the layer structure and topology correspond to the discretisation choices of temporal and spatial operators. Our approach allows a principled development of a broad new class of GNNs that are able to address the common plights of graph learning models such as depth, oversmoothing, and bottlenecks. Key to the success of our models are stability with respect to perturbations in the data and this is addressed for both implicit and explicit discretisation schemes. We develop linear and nonlinear versions of GRAND, which achieve competitive results on many standard graph benchmarks.

Modern recommender systems may output considerably different recommendations due to small perturbations in the training data. Changes in the data from a single user will alter the recommendations as well as the recommendations of other users. In applications like healthcare, housing, and finance, this sensitivity can have adverse effects on user experience. We propose a method to stabilize a given recommender system against such perturbations. This is a challenging task due to (1) the lack of a ``reference'' rank list that can be used to anchor the outputs; and (2) the computational challenges in ensuring the stability of rank lists with respect to all possible perturbations of training data. Our method, FINEST, overcomes these challenges by obtaining reference rank lists from a given recommendation model and then fine-tuning the model under simulated perturbation scenarios with rank-preserving regularization on sampled items. Our experiments on real-world datasets demonstrate that FINEST can ensure that recommender models output stable recommendations under a wide range of different perturbations without compromising next-item prediction accuracy.

Bayesian inference usually requires running potentially costly inference procedures separately for every new observation. In contrast, the idea of amortized Bayesian inference is to initially invest computational cost in training an inference network on simulated data, which can subsequently be used to rapidly perform inference (i.e., to return estimates of posterior distributions) for new observations. This approach has been applied to many real-world models in the sciences and engineering, but it is unclear how robust the approach is to adversarial perturbations in the observed data. Here, we study the adversarial robustness of amortized Bayesian inference, focusing on simulation-based estimation of multi-dimensional posterior distributions. We show that almost unrecognizable, targeted perturbations of the observations can lead to drastic changes in the predicted posterior and highly unrealistic posterior predictive samples, across several benchmark tasks and a real-world example from neuroscience. We propose a computationally efficient regularization scheme based on penalizing the Fisher information of the conditional density estimator, and show how it improves the adversarial robustness of amortized Bayesian inference.

Machine learning models are susceptible to adversarial perturbations: small changes to input that can cause large changes in output. It is also demonstrated that there exist input-agnostic perturbations, called universal adversarial perturbations, which can change the inference of target model on most of the data samples. However, existing methods to craft universal perturbations are (i) task specific, (ii) require samples from the training data distribution, and (iii) perform complex optimizations. Additionally, because of the data dependence, fooling ability of the crafted perturbations is proportional to the available training data. In this paper, we present a novel, generalizable and data-free approaches for crafting universal adversarial perturbations. Independent of the underlying task, our objective achieves fooling via corrupting the extracted features at multiple layers. Therefore, the proposed objective is generalizable to craft image-agnostic perturbations across multiple vision tasks such as object recognition, semantic segmentation, and depth estimation. In the practical setting of black-box attack scenario (when the attacker does not have access to the target model and it's training data), we show that our objective outperforms the data dependent objectives to fool the learned models. Further, via exploiting simple priors related to the data distribution, our objective remarkably boosts the fooling ability of the crafted perturbations. Significant fooling rates achieved by our objective emphasize that the current deep learning models are now at an increased risk, since our objective generalizes across multiple tasks without the requirement of training data for crafting the perturbations. To encourage reproducible research, we have released the codes for our proposed algorithm.

Time series classification (TSC) is a cornerstone of modern web applications, powering tasks such as financial data analysis, network traffic monitoring, and user behavior analysis. In recent years, deep neural networks (DNNs) have greatly enhanced the performance of TSC models in these critical domains. However, DNNs are vulnerable to backdoor attacks, where attackers can covertly implant triggers into models to induce malicious outcomes. Existing backdoor attacks targeting DNN-based TSC models remain elementary. In particular, early methods borrow trigger designs from computer vision, which are ineffective for time series data. More recent approaches utilize generative models for trigger generation, but at the cost of significant computational complexity. In this work, we analyze the limitations of existing attacks and introduce an enhanced method, FreqBack. Drawing inspiration from the fact that DNN models inherently capture frequency domain features in time series data, we identify that improper perturbations in the frequency domain are the root cause of ineffective attacks. To address this, we propose to generate triggers both effectively and efficiently, guided by frequency analysis. FreqBack exhibits substantial performance across five models and eight datasets, achieving an impressive attack success rate of over 90%, while maintaining less than a 3% drop in model accuracy on clean data.

High-throughput screening techniques are commonly used to obtain large quantities of data in many fields of biology. It is well known that artifacts arising from variability in the technical execution of different experimental batches within such screens confound these observations and can lead to invalid biological conclusions. It is therefore necessary to account for these batch effects when analyzing outcomes. In this paper we describe RxRx1, a biological dataset designed specifically for the systematic study of batch effect correction methods. The dataset consists of 125,510 high-resolution fluorescence microscopy images of human cells under 1,138 genetic perturbations in 51 experimental batches across 4 cell types. Visual inspection of the images alone clearly demonstrates significant batch effects. We propose a classification task designed to evaluate the effectiveness of experimental batch correction methods on these images and examine the performance of a number of correction methods on this task. Our goal in releasing RxRx1 is to encourage the development of effective experimental batch correction methods that generalize well to unseen experimental batches. The dataset can be downloaded at https://rxrx.ai.

Several machine learning models, including neural networks, consistently misclassify adversarial examples---inputs formed by applying small but intentionally worst-case perturbations to examples from the dataset, such that the perturbed input results in the model outputting an incorrect answer with high confidence. Early attempts at explaining this phenomenon focused on nonlinearity and overfitting. We argue instead that the primary cause of neural networks' vulnerability to adversarial perturbation is their linear nature. This explanation is supported by new quantitative results while giving the first explanation of the most intriguing fact about them: their generalization across architectures and training sets. Moreover, this view yields a simple and fast method of generating adversarial examples. Using this approach to provide examples for adversarial training, we reduce the test set error of a maxout network on the MNIST dataset.

Designing models that are robust to small adversarial perturbations of their inputs has proven remarkably difficult. In this work we show that the reverse problem---making models more vulnerable---is surprisingly easy. After presenting some proofs of concept on MNIST, we introduce a generic tilting attack that injects vulnerabilities into the linear layers of pre-trained networks by increasing their sensitivity to components of low variance in the training data without affecting their performance on test data. We illustrate this attack on a multilayer perceptron trained on SVHN and use it to design a stand-alone adversarial module which we call a steganogram decoder. Finally, we show on CIFAR-10 that a poisoning attack with a poisoning rate as low as 0.1% can induce vulnerabilities to chosen imperceptible backdoor signals in state-of-the-art networks. Beyond their practical implications, these different results shed new light on the nature of the adversarial example phenomenon.

Prediction models can exhibit sensitivity with respect to training data: small changes in the training data can produce models that assign conflicting predictions to individual data points during test time. In this work, we study this sensitivity in recommender systems, where users' recommendations are drastically altered by minor perturbations in other unrelated users' interactions. We introduce a measure of stability for recommender systems, called Rank List Sensitivity (RLS), which measures how rank lists generated by a given recommender system at test time change as a result of a perturbation in the training data. We develop a method, CASPER, which uses cascading effect to identify the minimal and systematical perturbation to induce higher instability in a recommender system. Experiments on four datasets show that recommender models are overly sensitive to minor perturbations introduced randomly or via CASPER - even perturbing one random interaction of one user drastically changes the recommendation lists of all users. Importantly, with CASPER perturbation, the models generate more unstable recommendations for low-accuracy users (i.e., those who receive low-quality recommendations) than high-accuracy ones.

Large language models have demonstrated impressive performance on challenging mathematical reasoning tasks, which has triggered the discussion of whether the performance is achieved by true reasoning capability or memorization. To investigate this question, prior work has constructed mathematical benchmarks when questions undergo simple perturbations -- modifications that still preserve the underlying reasoning patterns of the solutions. However, no work has explored hard perturbations, which fundamentally change the nature of the problem so that the original solution steps do not apply. To bridge the gap, we construct MATH-P-Simple and MATH-P-Hard via simple perturbation and hard perturbation, respectively. Each consists of 279 perturbed math problems derived from level-5 (hardest) problems in the MATH dataset (Hendrycksmath et. al., 2021). We observe significant performance drops on MATH-P-Hard across various models, including o1-mini (-16.49%) and gemini-2.0-flash-thinking (-12.9%). We also raise concerns about a novel form of memorization where models blindly apply learned problem-solving skills without assessing their applicability to modified contexts. This issue is amplified when using original problems for in-context learning. We call for research efforts to address this challenge, which is critical for developing more robust and reliable reasoning models.

Our goal is to train a policy for autonomous driving via imitation learning that is robust enough to drive a real vehicle. We find that standard behavior cloning is insufficient for handling complex driving scenarios, even when we leverage a perception system for preprocessing the input and a controller for executing the output on the car: 30 million examples are still not enough. We propose exposing the learner to synthesized data in the form of perturbations to the expert's driving, which creates interesting situations such as collisions and/or going off the road. Rather than purely imitating all data, we augment the imitation loss with additional losses that penalize undesirable events and encourage progress -- the perturbations then provide an important signal for these losses and lead to robustness of the learned model. We show that the ChauffeurNet model can handle complex situations in simulation, and present ablation experiments that emphasize the importance of each of our proposed changes and show that the model is responding to the appropriate causal factors. Finally, we demonstrate the model driving a car in the real world.

Breakthroughs in machine learning (ML) and advances in quantum computing (QC) drive the interdisciplinary field of quantum machine learning to new levels. However, due to the susceptibility of ML models to adversarial attacks, practical use raises safety-critical concerns. Existing Randomized Smoothing (RS) certification methods for classical machine learning models are computationally intensive. In this paper, we propose the combination of QC and the concept of discrete randomized smoothing to speed up the stochastic certification of ML models for discrete data. We show how to encode all the perturbations of the input binary data in superposition and use Quantum Amplitude Estimation (QAE) to obtain a quadratic reduction in the number of calls to the model that are required compared to traditional randomized smoothing techniques. In addition, we propose a new binary threat model to allow for an extensive evaluation of our approach on images, graphs, and text.

The robustness of recent Large Language Models (LLMs) has become increasingly crucial as their applicability expands across various domains and real-world applications. Retrieval-Augmented Generation (RAG) is a promising solution for addressing the limitations of LLMs, yet existing studies on the robustness of RAG often overlook the interconnected relationships between RAG components or the potential threats prevalent in real-world databases, such as minor textual errors. In this work, we investigate two underexplored aspects when assessing the robustness of RAG: 1) vulnerability to noisy documents through low-level perturbations and 2) a holistic evaluation of RAG robustness. Furthermore, we introduce a novel attack method, the Genetic Attack on RAG (GARAG), which targets these aspects. Specifically, GARAG is designed to reveal vulnerabilities within each component and test the overall system functionality against noisy documents. We validate RAG robustness by applying our GARAG to standard QA datasets, incorporating diverse retrievers and LLMs. The experimental results show that GARAG consistently achieves high attack success rates. Also, it significantly devastates the performance of each component and their synergy, highlighting the substantial risk that minor textual inaccuracies pose in disrupting RAG systems in the real world.

Expert demonstrations are a rich source of supervision for training visual robotic manipulation policies, but imitation learning methods often require either a large number of demonstrations or expensive online expert supervision to learn reactive closed-loop behaviors. In this work, we introduce SPARTN (Synthetic Perturbations for Augmenting Robot Trajectories via NeRF): a fully-offline data augmentation scheme for improving robot policies that use eye-in-hand cameras. Our approach leverages neural radiance fields (NeRFs) to synthetically inject corrective noise into visual demonstrations, using NeRFs to generate perturbed viewpoints while simultaneously calculating the corrective actions. This requires no additional expert supervision or environment interaction, and distills the geometric information in NeRFs into a real-time reactive RGB-only policy. In a simulated 6-DoF visual grasping benchmark, SPARTN improves success rates by 2.8times over imitation learning without the corrective augmentations and even outperforms some methods that use online supervision. It additionally closes the gap between RGB-only and RGB-D success rates, eliminating the previous need for depth sensors. In real-world 6-DoF robotic grasping experiments from limited human demonstrations, our method improves absolute success rates by 22.5% on average, including objects that are traditionally challenging for depth-based methods. See video results at https://bland.website/spartn.

The pursuit of data efficiency, where quality outweighs quantity, has emerged as a cornerstone in robotic manipulation, especially given the high costs associated with real-world data collection. We propose that maximizing the informational density of individual demonstrations can dramatically reduce reliance on large-scale datasets while improving task performance. To this end, we introduce Adversarial Data Collection, a Human-in-the-Loop (HiL) framework that redefines robotic data acquisition through real-time, bidirectional human-environment interactions. Unlike conventional pipelines that passively record static demonstrations, ADC adopts a collaborative perturbation paradigm: during a single episode, an adversarial operator dynamically alters object states, environmental conditions, and linguistic commands, while the tele-operator adaptively adjusts actions to overcome these evolving challenges. This process compresses diverse failure-recovery behaviors, compositional task variations, and environmental perturbations into minimal demonstrations. Our experiments demonstrate that ADC-trained models achieve superior compositional generalization to unseen task instructions, enhanced robustness to perceptual perturbations, and emergent error recovery capabilities. Strikingly, models trained with merely 20% of the demonstration volume collected through ADC significantly outperform traditional approaches using full datasets. These advances bridge the gap between data-centric learning paradigms and practical robotic deployment, demonstrating that strategic data acquisition, not merely post-hoc processing, is critical for scalable, real-world robot learning. Additionally, we are curating a large-scale ADC-Robotics dataset comprising real-world manipulation tasks with adversarial perturbations. This benchmark will be open-sourced to facilitate advancements in robotic imitation learning.

Human-driven vehicles (HVs) exhibit complex and diverse behaviors. Accurately modeling such behavior is crucial for validating Robot Vehicles (RVs) in simulation and realizing the potential of mixed traffic control. However, existing approaches like parameterized models and data-driven techniques struggle to capture the full complexity and diversity. To address this, in this work, we introduce CARL, a hybrid technique combining imitation learning for close proximity car-following and probabilistic sampling for larger headways. We also propose two classes of RL-based RVs: a safety RV focused on maximizing safety and an efficiency RV focused on maximizing efficiency. Our experiments show that the safety RV increases Time-to-Collision above the critical 4 second threshold and reduces Deceleration Rate to Avoid a Crash by up to 80%, while the efficiency RV achieves improvements in throughput of up to 49%. These results demonstrate the effectiveness of CARL in enhancing both safety and efficiency in mixed traffic.

Semantic segmentation methods have advanced significantly. Still, their robustness to real-world perturbations and object types not seen during training remains a challenge, particularly in safety-critical applications. We propose a novel approach to improve the robustness of semantic segmentation techniques by leveraging the synergy between label-to-image generators and image-to-label segmentation models. Specifically, we design Robusta, a novel robust conditional generative adversarial network to generate realistic and plausible perturbed images that can be used to train reliable segmentation models. We conduct in-depth studies of the proposed generative model, assess the performance and robustness of the downstream segmentation network, and demonstrate that our approach can significantly enhance the robustness in the face of real-world perturbations, distribution shifts, and out-of-distribution samples. Our results suggest that this approach could be valuable in safety-critical applications, where the reliability of perception modules such as semantic segmentation is of utmost importance and comes with a limited computational budget in inference. We release our code at https://github.com/ENSTA-U2IS/robusta.

We introduce WIQA, the first large-scale dataset of "What if..." questions over procedural text. WIQA contains three parts: a collection of paragraphs each describing a process, e.g., beach erosion; a set of crowdsourced influence graphs for each paragraph, describing how one change affects another; and a large (40k) collection of "What if...?" multiple-choice questions derived from the graphs. For example, given a paragraph about beach erosion, would stormy weather result in more or less erosion (or have no effect)? The task is to answer the questions, given their associated paragraph. WIQA contains three kinds of questions: perturbations to steps mentioned in the paragraph; external (out-of-paragraph) perturbations requiring commonsense knowledge; and irrelevant (no effect) perturbations. We find that state-of-the-art models achieve 73.8% accuracy, well below the human performance of 96.3%. We analyze the challenges, in particular tracking chains of influences, and present the dataset as an open challenge to the community.

High-content screening (HCS) assays based on high-throughput microscopy techniques such as Cell Painting have enabled the interrogation of cells' morphological responses to perturbations at an unprecedented scale. The collection of such data promises to facilitate a better understanding of the relationships between different perturbations and their effects on cellular state. Towards achieving this goal, recent advances in cross-modal contrastive learning could, in theory, be leveraged to learn a unified latent space that aligns perturbations with their corresponding morphological effects. However, the application of such methods to HCS data is not straightforward due to substantial differences in the semantics of Cell Painting images compared to natural images, and the difficulty of representing different classes of perturbations (e.g., small molecule vs CRISPR gene knockout) in a single latent space. In response to these challenges, here we introduce CellCLIP, a cross-modal contrastive learning framework for HCS data. CellCLIP leverages pre-trained image encoders coupled with a novel channel encoding scheme to better capture relationships between different microscopy channels in image embeddings, along with natural language encoders for representing perturbations. Our framework outperforms current open-source models, demonstrating the best performance in both cross-modal retrieval and biologically meaningful downstream tasks while also achieving significant reductions in computation time.

Large Language Models (LLMs) have shown to be capable of various tasks, yet their capability in interpreting and reasoning over tabular data remains an underexplored area. In this context, this study investigates from three core perspectives: the robustness of LLMs to structural perturbations in tables, the comparative analysis of textual and symbolic reasoning on tables, and the potential of boosting model performance through the aggregation of multiple reasoning pathways. We discover that structural variance of tables presenting the same content reveals a notable performance decline, particularly in symbolic reasoning tasks. This prompts the proposal of a method for table structure normalization. Moreover, textual reasoning slightly edges out symbolic reasoning, and a detailed error analysis reveals that each exhibits different strengths depending on the specific tasks. Notably, the aggregation of textual and symbolic reasoning pathways, bolstered by a mix self-consistency mechanism, resulted in achieving SOTA performance, with an accuracy of 73.6% on WIKITABLEQUESTIONS, representing a substantial advancement over previous existing table processing paradigms of LLMs.

Recent research has demonstrated that training a linear connector between speech foundation encoders and large language models (LLMs) enables this architecture to achieve strong ASR capabilities. Despite the impressive results, it remains unclear whether these simple approaches are robust enough across different scenarios and speech conditions, such as domain shifts and different speech perturbations. In this paper, we address these questions by conducting various ablation experiments using a recent and widely adopted approach called SLAM-ASR. We present novel empirical findings that offer insights on how to effectively utilize the SLAM-ASR architecture across a wide range of settings. Our main findings indicate that the SLAM-ASR exhibits poor performance in cross-domain evaluation settings. Additionally, speech perturbations within in-domain data, such as changes in speed or the presence of additive noise, can significantly impact performance. Our findings offer critical insights for fine-tuning and configuring robust LLM-based ASR models, tailored to different data characteristics and computational resources.

We introduce FailureSensorIQ, a novel Multi-Choice Question-Answering (MCQA) benchmarking system designed to assess the ability of Large Language Models (LLMs) to reason and understand complex, domain-specific scenarios in Industry 4.0. Unlike traditional QA benchmarks, our system focuses on multiple aspects of reasoning through failure modes, sensor data, and the relationships between them across various industrial assets. Through this work, we envision a paradigm shift where modeling decisions are not only data-driven using statistical tools like correlation analysis and significance tests, but also domain-driven by specialized LLMs which can reason about the key contributors and useful patterns that can be captured with feature engineering. We evaluate the Industrial knowledge of over a dozen LLMs-including GPT-4, Llama, and Mistral-on FailureSensorIQ from different lens using Perturbation-Uncertainty-Complexity analysis, Expert Evaluation study, Asset-Specific Knowledge Gap analysis, ReAct agent using external knowledge-bases. Even though closed-source models with strong reasoning capabilities approach expert-level performance, the comprehensive benchmark reveals a significant drop in performance that is fragile to perturbations, distractions, and inherent knowledge gaps in the models. We also provide a real-world case study of how LLMs can drive the modeling decisions on 3 different failure prediction datasets related to various assets. We release: (a) expert-curated MCQA for various industrial assets, (b) FailureSensorIQ benchmark and Hugging Face leaderboard based on MCQA built from non-textual data found in ISO documents, and (c) LLMFeatureSelector, an LLM-based feature selection scikit-learn pipeline. The software is available at https://github.com/IBM/FailureSensorIQ.

Harmful fine-tuning (HFT), performed directly on open-source LLMs or through Fine-tuning-as-a-Service, breaks safety alignment and poses significant threats. Existing methods aim to mitigate HFT risks by learning robust representation on alignment data or making harmful data unlearnable, but they treat each data sample equally, leaving data vulnerability patterns understudied. In this work, we reveal that certain subsets of alignment data are consistently more prone to forgetting during HFT across different fine-tuning tasks. Inspired by these findings, we propose Vulnerability-Aware Alignment (VAA), which estimates data vulnerability, partitions data into "vulnerable" and "invulnerable" groups, and encourages balanced learning using a group distributionally robust optimization (Group DRO) framework. Specifically, VAA learns an adversarial sampler that samples examples from the currently underperforming group and then applies group-dependent adversarial perturbations to the data during training, aiming to encourage a balanced learning process across groups. Experiments across four fine-tuning tasks demonstrate that VAA significantly reduces harmful scores while preserving downstream task performance, outperforming state-of-the-art baselines.

Causal representation learning has showed a variety of settings in which we can disentangle latent variables with identifiability guarantees (up to some reasonable equivalence class). Common to all of these approaches is the assumption that (1) the latent variables are represented as d-dimensional vectors, and (2) that the observations are the output of some injective generative function of these latent variables. While these assumptions appear benign, we show that when the observations are of multiple objects, the generative function is no longer injective and disentanglement fails in practice. We can address this failure by combining recent developments in object-centric learning and causal representation learning. By modifying the Slot Attention architecture arXiv:2006.15055, we develop an object-centric architecture that leverages weak supervision from sparse perturbations to disentangle each object's properties. This approach is more data-efficient in the sense that it requires significantly fewer perturbations than a comparable approach that encodes to a Euclidean space and we show that this approach successfully disentangles the properties of a set of objects in a series of simple image-based disentanglement experiments.

The adoption of Generative AI (GenAI) in various applications inevitably comes with expanding the attack surface, combining new security threats along with the traditional ones. Consequently, numerous research and industrial initiatives aim to mitigate these security threats in GenAI by developing metrics and designing defenses. However, while most of the GenAI security work focuses on universal threats (e.g. manipulating the LLM to generate forbidden content), there is significantly less discussion on application-level security and how to mitigate it. Thus, in this work we adopt an application-centric approach to GenAI security, and show that while LLMs cannot protect against ad-hoc application specific threats, they can provide the framework for applications to protect themselves against such threats. Our first contribution is defining Security Steerability - a novel security measure for LLMs, assessing the model's capability to adhere to strict guardrails that are defined in the system prompt ('Refrain from discussing about politics'). These guardrails, in case effective, can stop threats in the presence of malicious users who attempt to circumvent the application and cause harm to its providers. Our second contribution is a methodology to measure the security steerability of LLMs, utilizing two newly-developed datasets: VeganRibs assesses the LLM behavior in forcing specific guardrails that are not security per se in the presence of malicious user that uses attack boosters (jailbreaks and perturbations), and ReverseText takes this approach further and measures the LLM ability to force specific treatment of the user input as plain text while do user try to give it additional meanings...

Multi-targeted adversarial attacks aim to mislead classifiers toward specific target classes using a single perturbation generator with a conditional input specifying the desired target class. Existing methods face two key limitations: (1) a single generator supports only a limited number of predefined target classes, and (2) it requires access to the victim model's training data to learn target class semantics. This dependency raises data leakage concerns in practical black-box scenarios where the training data is typically private. To address these limitations, we propose a novel Cross-Domain Multi-Targeted Attack (CD-MTA) that can generate perturbations toward arbitrary target classes, even those that do not exist in the attacker's training data. CD-MTA is trained on a single public dataset but can perform targeted attacks on black-box models trained on different datasets with disjoint and unknown class sets. Our method requires only a single example image that visually represents the desired target class, without relying its label, class distribution or pretrained embeddings. We achieve this through a Feature Injection Module (FIM) and class-agnostic objectives which guide the generator to extract transferable, fine-grained features from the target image without inferring class semantics. Experiments on ImageNet and seven additional datasets show that CD-MTA outperforms existing multi-targeted attack methods on unseen target classes in black-box and cross-domain scenarios. The code is available at https://github.com/tgoncalv/CD-MTA.

Agents based on large language models have shown great potential in accelerating scientific discovery by leveraging their rich background knowledge and reasoning capabilities. In this paper, we introduce BioDiscoveryAgent, an agent that designs new experiments, reasons about their outcomes, and efficiently navigates the hypothesis space to reach desired solutions. We demonstrate our agent on the problem of designing genetic perturbation experiments, where the aim is to find a small subset out of many possible genes that, when perturbed, result in a specific phenotype (e.g., cell growth). Utilizing its biological knowledge, BioDiscoveryAgent can uniquely design new experiments without the need to train a machine learning model or explicitly design an acquisition function as in Bayesian optimization. Moreover, BioDiscoveryAgent, using Claude 3.5 Sonnet, achieves an average of 21% improvement in predicting relevant genetic perturbations across six datasets, and a 46% improvement in the harder task of non-essential gene perturbation, compared to existing Bayesian optimization baselines specifically trained for this task. Our evaluation includes one dataset that is unpublished, ensuring it is not part of the language model's training data. Additionally, BioDiscoveryAgent predicts gene combinations to perturb more than twice as accurately as a random baseline, a task so far not explored in the context of closed-loop experiment design. The agent also has access to tools for searching the biomedical literature, executing code to analyze biological datasets, and prompting another agent to critically evaluate its predictions. Overall, BioDiscoveryAgent is interpretable at every stage, representing an accessible new paradigm in the computational design of biological experiments with the potential to augment scientists' efficacy.

Deep learning models are intrinsically sensitive to distribution shifts in the input data. In particular, small, barely perceivable perturbations to the input data can force models to make wrong predictions with high confidence. An common defense mechanism is regularization through adversarial training which injects worst-case perturbations back into training to strengthen the decision boundaries, and to reduce overfitting. In this context, we perform an investigation of 3x3 convolution filters that form in adversarially-trained models. Filters are extracted from 71 public models of the linf-RobustBench CIFAR-10/100 and ImageNet1k leaderboard and compared to filters extracted from models built on the same architectures but trained without robust regularization. We observe that adversarially-robust models appear to form more diverse, less sparse, and more orthogonal convolution filters than their normal counterparts. The largest differences between robust and normal models are found in the deepest layers, and the very first convolution layer, which consistently and predominantly forms filters that can partially eliminate perturbations, irrespective of the architecture. Data & Project website: https://github.com/paulgavrikov/cvpr22w_RobustnessThroughTheLens

Large language models (LLMs) are rapidly transitioning into medical clinical use, yet their reliability under realistic, multi-turn interactions remains poorly understood. Existing evaluation frameworks typically assess single-turn question answering under idealized conditions, overlooking the complexities of medical consultations where conflicting input, misleading context, and authority influence are common. We introduce MedQA-Followup, a framework for systematically evaluating multi-turn robustness in medical question answering. Our approach distinguishes between shallow robustness (resisting misleading initial context) and deep robustness (maintaining accuracy when answers are challenged across turns), while also introducing an indirect-direct axis that separates contextual framing (indirect) from explicit suggestion (direct). Using controlled interventions on the MedQA dataset, we evaluate five state-of-the-art LLMs and find that while models perform reasonably well under shallow perturbations, they exhibit severe vulnerabilities in multi-turn settings, with accuracy dropping from 91.2% to as low as 13.5% for Claude Sonnet 4. Counterintuitively, indirect, context-based interventions are often more harmful than direct suggestions, yielding larger accuracy drops across models and exposing a significant vulnerability for clinical deployment. Further compounding analyses reveal model differences, with some showing additional performance drops under repeated interventions while others partially recovering or even improving. These findings highlight multi-turn robustness as a critical but underexplored dimension for safe and reliable deployment of medical LLMs.

With the surge in available data from various modalities, there is a growing need to bridge the gap between different data types. In this work, we introduce a novel approach to learn cross-modal representations between image data and molecular representations for drug discovery. We propose EMM and IMM, two innovative loss functions built on top of CLIP that leverage weak supervision and cross sites replicates in High-Content Screening. Evaluating our model against known baseline on cross-modal retrieval, we show that our proposed approach allows to learn better representations and mitigate batch effect. In addition, we also present a preprocessing method for the JUMP-CP dataset that effectively reduce the required space from 85Tb to a mere usable 7Tb size, still retaining all perturbations and most of the information content.

Backdoor attack aims to deceive a victim model when facing backdoor instances while maintaining its performance on benign data. Current methods use manual patterns or special perturbations as triggers, while they often overlook the robustness against data corruption, making backdoor attacks easy to defend in practice. To address this issue, we propose a novel backdoor attack method named Spy-Watermark, which remains effective when facing data collapse and backdoor defense. Therein, we introduce a learnable watermark embedded in the latent domain of images, serving as the trigger. Then, we search for a watermark that can withstand collapse during image decoding, cooperating with several anti-collapse operations to further enhance the resilience of our trigger against data corruption. Extensive experiments are conducted on CIFAR10, GTSRB, and ImageNet datasets, demonstrating that Spy-Watermark overtakes ten state-of-the-art methods in terms of robustness and stealthiness.

Spoken language understanding (SLU) system usually consists of various pipeline components, where each component heavily relies on the results of its upstream ones. For example, Intent detection (ID), and slot filling (SF) require its upstream automatic speech recognition (ASR) to transform the voice into text. In this case, the upstream perturbations, e.g. ASR errors, environmental noise and careless user speaking, will propagate to the ID and SF models, thus deteriorating the system performance. Therefore, the well-performing SF and ID models are expected to be noise resistant to some extent. However, existing models are trained on clean data, which causes a gap between clean data training and real-world inference. To bridge the gap, we propose a method from the perspective of domain adaptation, by which both high- and low-quality samples are embedding into similar vector space. Meanwhile, we design a denoising generation model to reduce the impact of the low-quality samples. Experiments on the widely-used dataset, i.e. Snips, and large scale in-house dataset (10 million training examples) demonstrate that this method not only outperforms the baseline models on real-world (noisy) corpus but also enhances the robustness, that is, it produces high-quality results under a noisy environment. The source code will be released.

Adversarial detection aims to determine whether a given sample is an adversarial one based on the discrepancy between natural and adversarial distributions. Unfortunately, estimating or comparing two data distributions is extremely difficult, especially in high-dimension spaces. Recently, the gradient of log probability density (a.k.a., score) w.r.t. the sample is used as an alternative statistic to compute. However, we find that the score is sensitive in identifying adversarial samples due to insufficient information with one sample only. In this paper, we propose a new statistic called expected perturbation score (EPS), which is essentially the expected score of a sample after various perturbations. Specifically, to obtain adequate information regarding one sample, we perturb it by adding various noises to capture its multi-view observations. We theoretically prove that EPS is a proper statistic to compute the discrepancy between two samples under mild conditions. In practice, we can use a pre-trained diffusion model to estimate EPS for each sample. Last, we propose an EPS-based adversarial detection (EPS-AD) method, in which we develop EPS-based maximum mean discrepancy (MMD) as a metric to measure the discrepancy between the test sample and natural samples. We also prove that the EPS-based MMD between natural and adversarial samples is larger than that among natural samples. Extensive experiments show the superior adversarial detection performance of our EPS-AD.

With the increasing use of large language models (LLMs), ensuring reliable performance in diverse, real-world environments is essential. Despite their remarkable achievements, LLMs often struggle with adversarial inputs, significantly impacting their effectiveness in practical applications. To systematically understand the robustness of LLMs, we present RUPBench, a comprehensive benchmark designed to evaluate LLM robustness across diverse reasoning tasks. Our benchmark incorporates 15 reasoning datasets, categorized into commonsense, arithmetic, logical, and knowledge-intensive reasoning, and introduces nine types of textual perturbations at lexical, syntactic, and semantic levels. By examining the performance of state-of-the-art LLMs such as GPT-4o, Llama3, Phi-3, and Gemma on both original and perturbed datasets, we provide a detailed analysis of their robustness and error patterns. Our findings highlight that larger models tend to exhibit greater robustness to perturbations. Additionally, common error types are identified through manual inspection, revealing specific challenges faced by LLMs in different reasoning contexts. This work provides insights into areas where LLMs need further improvement to handle diverse and noisy inputs effectively.

Many adversarial attacks in NLP perturb inputs to produce visually similar strings ('ergo' rightarrow 'epsilonrgo') which are legible to humans but degrade model performance. Although preserving legibility is a necessary condition for text perturbation, little work has been done to systematically characterize it; instead, legibility is typically loosely enforced via intuitions around the nature and extent of perturbations. Particularly, it is unclear to what extent can inputs be perturbed while preserving legibility, or how to quantify the legibility of a perturbed string. In this work, we address this gap by learning models that predict the legibility of a perturbed string, and rank candidate perturbations based on their legibility. To do so, we collect and release LEGIT, a human-annotated dataset comprising the legibility of visually perturbed text. Using this dataset, we build both text- and vision-based models which achieve up to 0.91 F1 score in predicting whether an input is legible, and an accuracy of 0.86 in predicting which of two given perturbations is more legible. Additionally, we discover that legible perturbations from the LEGIT dataset are more effective at lowering the performance of NLP models than best-known attack strategies, suggesting that current models may be vulnerable to a broad range of perturbations beyond what is captured by existing visual attacks. Data, code, and models are available at https://github.com/dvsth/learning-legibility-2023.

We evaluate the robustness of several large language models on multiple datasets. Robustness here refers to the relative insensitivity of the model's answers to meaning-preserving variants of their input. Benchmark datasets are constructed by introducing naturally-occurring, non-malicious perturbations, or by generating semantically equivalent paraphrases of input questions or statements. We further propose a novel metric for assessing a model robustness, and demonstrate its benefits in the non-adversarial scenario by empirical evaluation of several models on the created datasets.

Diffusion models (DMs) have shown remarkable capabilities in generating realistic high-quality images, audios, and videos. They benefit significantly from extensive pre-training on large-scale datasets, including web-crawled data with paired data and conditions, such as image-text and image-class pairs. Despite rigorous filtering, these pre-training datasets often inevitably contain corrupted pairs where conditions do not accurately describe the data. This paper presents the first comprehensive study on the impact of such corruption in pre-training data of DMs. We synthetically corrupt ImageNet-1K and CC3M to pre-train and evaluate over 50 conditional DMs. Our empirical findings reveal that various types of slight corruption in pre-training can significantly enhance the quality, diversity, and fidelity of the generated images across different DMs, both during pre-training and downstream adaptation stages. Theoretically, we consider a Gaussian mixture model and prove that slight corruption in the condition leads to higher entropy and a reduced 2-Wasserstein distance to the ground truth of the data distribution generated by the corruptly trained DMs. Inspired by our analysis, we propose a simple method to improve the training of DMs on practical datasets by adding condition embedding perturbations (CEP). CEP significantly improves the performance of various DMs in both pre-training and downstream tasks. We hope that our study provides new insights into understanding the data and pre-training processes of DMs.

We consider the problem of detecting out-of-distribution images in neural networks. We propose ODIN, a simple and effective method that does not require any change to a pre-trained neural network. Our method is based on the observation that using temperature scaling and adding small perturbations to the input can separate the softmax score distributions between in- and out-of-distribution images, allowing for more effective detection. We show in a series of experiments that ODIN is compatible with diverse network architectures and datasets. It consistently outperforms the baseline approach by a large margin, establishing a new state-of-the-art performance on this task. For example, ODIN reduces the false positive rate from the baseline 34.7% to 4.3% on the DenseNet (applied to CIFAR-10) when the true positive rate is 95%.

Data augmentation (DA) is widely used to improve the generalization of neural networks by enforcing the invariances and symmetries to pre-defined transformations applied to input data. However, a fixed augmentation policy may have different effects on each sample in different training stages but existing approaches cannot adjust the policy to be adaptive to each sample and the training model. In this paper, we propose Model Adaptive Data Augmentation (MADAug) that jointly trains an augmentation policy network to teach the model when to learn what. Unlike previous work, MADAug selects augmentation operators for each input image by a model-adaptive policy varying between training stages, producing a data augmentation curriculum optimized for better generalization. In MADAug, we train the policy through a bi-level optimization scheme, which aims to minimize a validation-set loss of a model trained using the policy-produced data augmentations. We conduct an extensive evaluation of MADAug on multiple image classification tasks and network architectures with thorough comparisons to existing DA approaches. MADAug outperforms or is on par with other baselines and exhibits better fairness: it brings improvement to all classes and more to the difficult ones. Moreover, MADAug learned policy shows better performance when transferred to fine-grained datasets. In addition, the auto-optimized policy in MADAug gradually introduces increasing perturbations and naturally forms an easy-to-hard curriculum.

High Content Screening (HCS) microscopy datasets have transformed the ability to profile cellular responses to genetic and chemical perturbations, enabling cell-based inference of drug-target interactions (DTI). However, the adoption of representation learning methods for HCS data has been hindered by the lack of accessible datasets and robust benchmarks. To address this gap, we present RxRx3-core, a curated and compressed subset of the RxRx3 dataset, and an associated DTI benchmarking task. At just 18GB, RxRx3-core significantly reduces the size barrier associated with large-scale HCS datasets while preserving critical data necessary for benchmarking representation learning models against a zero-shot DTI prediction task. RxRx3-core includes 222,601 microscopy images spanning 736 CRISPR knockouts and 1,674 compounds at 8 concentrations. RxRx3-core is available on HuggingFace and Polaris, along with pre-trained embeddings and benchmarking code, ensuring accessibility for the research community. By providing a compact dataset and robust benchmarks, we aim to accelerate innovation in representation learning methods for HCS data and support the discovery of novel biological insights.

Improving large language models (LLMs) for electronic health record (EHR) reasoning is essential for enabling accurate and generalizable clinical predictions. While LLMs excel at medical text understanding, they underperform on EHR-based prediction tasks due to challenges in modeling temporally structured, high-dimensional data. Existing approaches often rely on hybrid paradigms, where LLMs serve merely as frozen prior retrievers while downstream deep learning (DL) models handle prediction, failing to improve the LLM's intrinsic reasoning capacity and inheriting the generalization limitations of DL models. To this end, we propose EAG-RL, a novel two-stage training framework designed to intrinsically enhance LLMs' EHR reasoning ability through expert attention guidance, where expert EHR models refer to task-specific DL models trained on EHR data. Concretely, EAG-RL first constructs high-quality, stepwise reasoning trajectories using expert-guided Monte Carlo Tree Search to effectively initialize the LLM's policy. Then, EAG-RL further optimizes the policy via reinforcement learning by aligning the LLM's attention with clinically salient features identified by expert EHR models. Extensive experiments on two real-world EHR datasets show that EAG-RL improves the intrinsic EHR reasoning ability of LLMs by an average of 14.62%, while also enhancing robustness to feature perturbations and generalization to unseen clinical domains. These results demonstrate the practical potential of EAG-RL for real-world deployment in clinical prediction tasks. Our code have been available at https://github.com/devilran6/EAG-RL.

Convolutional Neural Networks (CNN) are known to exhibit poor generalization performance under distribution shifts. Their generalization have been studied extensively, and one line of work approaches the problem from a frequency-centric perspective. These studies highlight the fact that humans and CNNs might focus on different frequency components of an image. First, inspired by these observations, we propose a simple yet effective data augmentation method HybridAugment that reduces the reliance of CNNs on high-frequency components, and thus improves their robustness while keeping their clean accuracy high. Second, we propose HybridAugment++, which is a hierarchical augmentation method that attempts to unify various frequency-spectrum augmentations. HybridAugment++ builds on HybridAugment, and also reduces the reliance of CNNs on the amplitude component of images, and promotes phase information instead. This unification results in competitive to or better than state-of-the-art results on clean accuracy (CIFAR-10/100 and ImageNet), corruption benchmarks (ImageNet-C, CIFAR-10-C and CIFAR-100-C), adversarial robustness on CIFAR-10 and out-of-distribution detection on various datasets. HybridAugment and HybridAugment++ are implemented in a few lines of code, does not require extra data, ensemble models or additional networks.

Growing leakage and misuse of visual information raise security and privacy concerns, which promotes the development of information protection. Existing adversarial perturbations-based methods mainly focus on the de-identification against deep learning models. However, the inherent visual information of the data has not been well protected. In this work, inspired by the Type-I adversarial attack, we propose an adversarial visual information hiding method to protect the visual privacy of data. Specifically, the method generates obfuscating adversarial perturbations to obscure the visual information of the data. Meanwhile, it maintains the hidden objectives to be correctly predicted by models. In addition, our method does not modify the parameters of the applied model, which makes it flexible for different scenarios. Experimental results on the recognition and classification tasks demonstrate that the proposed method can effectively hide visual information and hardly affect the performances of models. The code is available in the supplementary material.

Fairness is essential for machine learning systems deployed in high-stake applications. Among all fairness notions, individual fairness, deriving from a consensus that `similar individuals should be treated similarly,' is a vital notion to describe fair treatment for individual cases. Previous studies typically characterize individual fairness as a prediction-invariant problem when perturbing sensitive attributes on samples, and solve it by Distributionally Robust Optimization (DRO) paradigm. However, such adversarial perturbations along a direction covering sensitive information used in DRO do not consider the inherent feature correlations or innate data constraints, therefore could mislead the model to optimize at off-manifold and unrealistic samples. In light of this drawback, in this paper, we propose to learn and generate antidote data that approximately follows the data distribution to remedy individual unfairness. These generated on-manifold antidote data can be used through a generic optimization procedure along with original training data, resulting in a pure pre-processing approach to individual unfairness, or can also fit well with the in-processing DRO paradigm. Through extensive experiments on multiple tabular datasets, we demonstrate our method resists individual unfairness at a minimal or zero cost to predictive utility compared to baselines.

Recent work found that LLMs are sensitive to a wide range of arbitrary prompt dimensions, including the type of delimiters, answer enumerators, instruction wording, and more. This throws into question popular single-prompt evaluation practices. We present DOVE (Dataset Of Variation Evaluation) a large-scale dataset containing prompt perturbations of various evaluation benchmarks. In contrast to previous work, we examine LLM sensitivity from an holistic perspective, and assess the joint effects of perturbations along various dimensions, resulting in thousands of perturbations per instance. We evaluate several model families against DOVE, leading to several findings, including efficient methods for choosing well-performing prompts, observing that few-shot examples reduce sensitivity, and identifying instances which are inherently hard across all perturbations. DOVE consists of more than 250M prompt perturbations and model outputs, which we make publicly available to spur a community-wide effort toward meaningful, robust, and efficient evaluation. Browse the data, contribute, and more: https://slab-nlp.github.io/DOVE/

Although attention mechanisms have been applied to a variety of deep learning models and have been shown to improve the prediction performance, it has been reported to be vulnerable to perturbations to the mechanism. To overcome the vulnerability to perturbations in the mechanism, we are inspired by adversarial training (AT), which is a powerful regularization technique for enhancing the robustness of the models. In this paper, we propose a general training technique for natural language processing tasks, including AT for attention (Attention AT) and more interpretable AT for attention (Attention iAT). The proposed techniques improved the prediction performance and the model interpretability by exploiting the mechanisms with AT. In particular, Attention iAT boosts those advantages by introducing adversarial perturbation, which enhances the difference in the attention of the sentences. Evaluation experiments with ten open datasets revealed that AT for attention mechanisms, especially Attention iAT, demonstrated (1) the best performance in nine out of ten tasks and (2) more interpretable attention (i.e., the resulting attention correlated more strongly with gradient-based word importance) for all tasks. Additionally, the proposed techniques are (3) much less dependent on perturbation size in AT. Our code is available at https://github.com/shunk031/attention-meets-perturbation

Explaining multivariate time series is a compound challenge, as it requires identifying important locations in the time series and matching complex temporal patterns. Although previous saliency-based methods addressed the challenges, their perturbation may not alleviate the distribution shift issue, which is inevitable especially in heterogeneous samples. We present ContraLSP, a locally sparse model that introduces counterfactual samples to build uninformative perturbations but keeps distribution using contrastive learning. Furthermore, we incorporate sample-specific sparse gates to generate more binary-skewed and smooth masks, which easily integrate temporal trends and select the salient features parsimoniously. Empirical studies on both synthetic and real-world datasets show that ContraLSP outperforms state-of-the-art models, demonstrating a substantial improvement in explanation quality for time series data. The source code is available at https://github.com/zichuan-liu/ContraLSP.

Once deployed, medical image analysis methods are often faced with unexpected image corruptions and noise perturbations. These unknown covariate shifts present significant challenges to deep learning based methods trained on "clean" images. This often results in unreliable predictions and poorly calibrated confidence, hence hindering clinical applicability. While recent methods have been developed to address specific issues such as confidence calibration or adversarial robustness, no single framework effectively tackles all these challenges simultaneously. To bridge this gap, we propose LaDiNE, a novel ensemble learning method combining the robustness of Vision Transformers with diffusion-based generative models for improved reliability in medical image classification. Specifically, transformer encoder blocks are used as hierarchical feature extractors that learn invariant features from images for each ensemble member, resulting in features that are robust to input perturbations. In addition, diffusion models are used as flexible density estimators to estimate member densities conditioned on the invariant features, leading to improved modeling of complex data distributions while retaining properly calibrated confidence. Extensive experiments on tuberculosis chest X-rays and melanoma skin cancer datasets demonstrate that LaDiNE achieves superior performance compared to a wide range of state-of-the-art methods by simultaneously improving prediction accuracy and confidence calibration under unseen noise, adversarial perturbations, and resolution degradation.

Training on only perfect Standard English corpora predisposes pre-trained neural networks to discriminate against minorities from non-standard linguistic backgrounds (e.g., African American Vernacular English, Colloquial Singapore English, etc.). We perturb the inflectional morphology of words to craft plausible and semantically similar adversarial examples that expose these biases in popular NLP models, e.g., BERT and Transformer, and show that adversarially fine-tuning them for a single epoch significantly improves robustness without sacrificing performance on clean data.

In machine learning, generalization against distribution shifts -- where deployment conditions diverge from the training scenarios -- is crucial, particularly in fields like climate modeling, biomedicine, and autonomous driving. The emergence of foundation models, distinguished by their extensive pretraining and task versatility, has led to an increased interest in their adaptability to distribution shifts. GPT-4V(ision) acts as the most advanced publicly accessible multimodal foundation model, with extensive applications across various domains, including anomaly detection, video understanding, image generation, and medical diagnosis. However, its robustness against data distributions remains largely underexplored. Addressing this gap, this study rigorously evaluates GPT-4V's adaptability and generalization capabilities in dynamic environments, benchmarking against prominent models like CLIP and LLaVA. We delve into GPT-4V's zero-shot generalization across 13 diverse datasets spanning natural, medical, and molecular domains. We further investigate its adaptability to controlled data perturbations and examine the efficacy of in-context learning as a tool to enhance its adaptation. Our findings delineate GPT-4V's capability boundaries in distribution shifts, shedding light on its strengths and limitations across various scenarios. Importantly, this investigation contributes to our understanding of how AI foundation models generalize to distribution shifts, offering pivotal insights into their adaptability and robustness. Code is publicly available at https://github.com/jameszhou-gl/gpt-4v-distribution-shift.

Image-based or morphological profiling is a rapidly expanding field wherein cells are "profiled" by extracting hundreds to thousands of unbiased, quantitative features from images of cells that have been perturbed by genetic or chemical perturbations. The Cell Painting assay is the most popular imaged-based profiling assay wherein six small-molecule dyes label eight cellular compartments and thousands of measurements are made, describing quantitative traits such as size, shape, intensity, and texture within the nucleus, cytoplasm, and whole cell (Cimini et al., 2023). We have created the Cell Painting Gallery, a publicly available collection of Cell Painting datasets, with granular dataset descriptions and access instructions. It is hosted by AWS on the Registry of Open Data (RODA). As of January 2024, the Cell Painting Gallery holds 656 terabytes (TB) of image and associated numerical data. It includes the largest publicly available Cell Painting dataset, in terms of perturbations tested (Joint Undertaking for Morphological Profiling or JUMP (Chandrasekaran et al., 2023)), along with many other canonical datasets using Cell Painting, close derivatives of Cell Painting (such as LipocyteProfiler (Laber et al., 2023) and Pooled Cell Painting (Ramezani et al., 2023)).

Predicting how different interventions will causally affect a specific individual is important in a variety of domains such as personalized medicine, public policy, and online marketing. There are a large number of methods to predict the effect of an existing intervention based on historical data from individuals who received it. However, in many settings it is important to predict the effects of novel interventions (e.g., a newly invented drug), which these methods do not address. Here, we consider zero-shot causal learning: predicting the personalized effects of a novel intervention. We propose CaML, a causal meta-learning framework which formulates the personalized prediction of each intervention's effect as a task. CaML trains a single meta-model across thousands of tasks, each constructed by sampling an intervention, along with its recipients and nonrecipients. By leveraging both intervention information (e.g., a drug's attributes) and individual features~(e.g., a patient's history), CaML is able to predict the personalized effects of novel interventions that do not exist at the time of training. Experimental results on real world datasets in large-scale medical claims and cell-line perturbations demonstrate the effectiveness of our approach. Most strikingly, CaML's zero-shot predictions outperform even strong baselines trained directly on data from the test interventions.

The rapid progress of photorealistic synthesis techniques has reached at a critical point where the boundary between real and manipulated images starts to blur. Thus, benchmarking and advancing digital forgery analysis have become a pressing issue. However, existing face forgery datasets either have limited diversity or only support coarse-grained analysis. To counter this emerging threat, we construct the ForgeryNet dataset, an extremely large face forgery dataset with unified annotations in image- and video-level data across four tasks: 1) Image Forgery Classification, including two-way (real / fake), three-way (real / fake with identity-replaced forgery approaches / fake with identity-remained forgery approaches), and n-way (real and 15 respective forgery approaches) classification. 2) Spatial Forgery Localization, which segments the manipulated area of fake images compared to their corresponding source real images. 3) Video Forgery Classification, which re-defines the video-level forgery classification with manipulated frames in random positions. This task is important because attackers in real world are free to manipulate any target frame. and 4) Temporal Forgery Localization, to localize the temporal segments which are manipulated. ForgeryNet is by far the largest publicly available deep face forgery dataset in terms of data-scale (2.9 million images, 221,247 videos), manipulations (7 image-level approaches, 8 video-level approaches), perturbations (36 independent and more mixed perturbations) and annotations (6.3 million classification labels, 2.9 million manipulated area annotations and 221,247 temporal forgery segment labels). We perform extensive benchmarking and studies of existing face forensics methods and obtain several valuable observations.

A recent trend in deep learning algorithms has been towards training large scale models, having high parameter count and trained on big dataset. However, robustness of such large scale models towards real-world settings is still a less-explored topic. In this work, we first benchmark the performance of these models under different perturbations and datasets thereby representing real-world shifts, and highlight their degrading performance under these shifts. We then discuss on how complete model fine-tuning based existing robustification schemes might not be a scalable option given very large scale networks and can also lead them to forget some of the desired characterstics. Finally, we propose a simple and cost-effective method to solve this problem, inspired by knowledge transfer literature. It involves robustifying smaller models, at a lower computation cost, and then use them as teachers to tune a fraction of these large scale networks, reducing the overall computational overhead. We evaluate our proposed method under various vision perturbations including ImageNet-C,R,S,A datasets and also for transfer learning, zero-shot evaluation setups on different datasets. Benchmark results show that our method is able to induce robustness to these large scale models efficiently, requiring significantly lower time and also preserves the transfer learning, zero-shot properties of the original model which none of the existing methods are able to achieve.

Although attention mechanisms have become fundamental components of deep learning models, they are vulnerable to perturbations, which may degrade the prediction performance and model interpretability. Adversarial training (AT) for attention mechanisms has successfully reduced such drawbacks by considering adversarial perturbations. However, this technique requires label information, and thus, its use is limited to supervised settings. In this study, we explore the concept of incorporating virtual AT (VAT) into the attention mechanisms, by which adversarial perturbations can be computed even from unlabeled data. To realize this approach, we propose two general training techniques, namely VAT for attention mechanisms (Attention VAT) and "interpretable" VAT for attention mechanisms (Attention iVAT), which extend AT for attention mechanisms to a semi-supervised setting. In particular, Attention iVAT focuses on the differences in attention; thus, it can efficiently learn clearer attention and improve model interpretability, even with unlabeled data. Empirical experiments based on six public datasets revealed that our techniques provide better prediction performance than conventional AT-based as well as VAT-based techniques, and stronger agreement with evidence that is provided by humans in detecting important words in sentences. Moreover, our proposal offers these advantages without needing to add the careful selection of unlabeled data. That is, even if the model using our VAT-based technique is trained on unlabeled data from a source other than the target task, both the prediction performance and model interpretability can be improved.

Design of reliable systems must guarantee stability against input perturbations. In machine learning, such guarantee entails preventing overfitting and ensuring robustness of models against corruption of input data. In order to maximize stability, we analyze and develop a computationally efficient implementation of Jacobian regularization that increases classification margins of neural networks. The stabilizing effect of the Jacobian regularizer leads to significant improvements in robustness, as measured against both random and adversarial input perturbations, without severely degrading generalization properties on clean data.

Recent studies have shown that higher accuracy on ImageNet usually leads to better robustness against different corruptions. Therefore, in this paper, instead of following the traditional research paradigm that investigates new out-of-distribution corruptions or perturbations deep models may encounter, we conduct model debugging in in-distribution data to explore which object attributes a model may be sensitive to. To achieve this goal, we create a toolkit for object editing with controls of backgrounds, sizes, positions, and directions, and create a rigorous benchmark named ImageNet-E(diting) for evaluating the image classifier robustness in terms of object attributes. With our ImageNet-E, we evaluate the performance of current deep learning models, including both convolutional neural networks and vision transformers. We find that most models are quite sensitive to attribute changes. A small change in the background can lead to an average of 9.23\% drop on top-1 accuracy. We also evaluate some robust models including both adversarially trained models and other robust trained models and find that some models show worse robustness against attribute changes than vanilla models. Based on these findings, we discover ways to enhance attribute robustness with preprocessing, architecture designs, and training strategies. We hope this work can provide some insights to the community and open up a new avenue for research in robust computer vision. The code and dataset are available at https://github.com/alibaba/easyrobust.

One prominent approach toward resolving the adversarial vulnerability of deep neural networks is the two-player zero-sum paradigm of adversarial training, in which predictors are trained against adversarially chosen perturbations of data. Despite the promise of this approach, algorithms based on this paradigm have not engendered sufficient levels of robustness and suffer from pathological behavior like robust overfitting. To understand this shortcoming, we first show that the commonly used surrogate-based relaxation used in adversarial training algorithms voids all guarantees on the robustness of trained classifiers. The identification of this pitfall informs a novel non-zero-sum bilevel formulation of adversarial training, wherein each player optimizes a different objective function. Our formulation yields a simple algorithmic framework that matches and in some cases outperforms state-of-the-art attacks, attains comparable levels of robustness to standard adversarial training algorithms, and does not suffer from robust overfitting.

Understanding tables is an important aspect of natural language understanding. Existing models for table understanding require linearization of the table structure, where row or column order is encoded as an unwanted bias. Such spurious biases make the model vulnerable to row and column order perturbations. Additionally, prior work has not thoroughly modeled the table structures or table-text alignments, hindering the table-text understanding ability. In this work, we propose a robust and structurally aware table-text encoding architecture TableFormer, where tabular structural biases are incorporated completely through learnable attention biases. TableFormer is (1) strictly invariant to row and column orders, and, (2) could understand tables better due to its tabular inductive biases. Our evaluations showed that TableFormer outperforms strong baselines in all settings on SQA, WTQ and TabFact table reasoning datasets, and achieves state-of-the-art performance on SQA, especially when facing answer-invariant row and column order perturbations (6% improvement over the best baseline), because previous SOTA models' performance drops by 4% - 6% when facing such perturbations while TableFormer is not affected.

AI systems are notorious for their fragility; minor input changes can potentially cause major output swings. When such systems are deployed in critical areas like finance, the consequences of their uncertain behavior could be severe. In this paper, we focus on multi-modal time-series forecasting, where imprecision due to noisy or incorrect data can lead to erroneous predictions, impacting stakeholders such as analysts, investors, and traders. Recently, it has been shown that beyond numeric data, graphical transformations can be used with advanced visual models to achieve better performance. In this context, we introduce a rating methodology to assess the robustness of Multi-Modal Time-Series Forecasting Models (MM-TSFM) through causal analysis, which helps us understand and quantify the isolated impact of various attributes on the forecasting accuracy of MM-TSFM. We apply our novel rating method on a variety of numeric and multi-modal forecasting models in a large experimental setup (six input settings of control and perturbations, ten data distributions, time series from six leading stocks in three industries over a year of data, and five time-series forecasters) to draw insights on robust forecasting models and the context of their strengths. Within the scope of our study, our main result is that multi-modal (numeric + visual) forecasting, which was found to be more accurate than numeric forecasting in previous studies, can also be more robust in diverse settings. Our work will help different stakeholders of time-series forecasting understand the models` behaviors along trust (robustness) and accuracy dimensions to select an appropriate model for forecasting using our rating method, leading to improved decision-making.

The adversarial vulnerability of Deep Neural Networks (DNNs) has been well-known and widely concerned, often under the context of learning top-1 attacks (e.g., fooling a DNN to classify a cat image as dog). This paper shows that the concern is much more serious by learning significantly more aggressive ordered top-K clear-box~ This is often referred to as white/black-box attacks in the literature. We choose to adopt neutral terminology, clear/opaque-box attacks in this paper, and omit the prefix clear-box for simplicity. targeted attacks proposed in Adversarial Distillation. We propose a novel and rigorous quadratic programming (QP) method of learning ordered top-K attacks with low computing cost, dubbed as QuadAttacK. Our QuadAttacK directly solves the QP to satisfy the attack constraint in the feature embedding space (i.e., the input space to the final linear classifier), which thus exploits the semantics of the feature embedding space (i.e., the principle of class coherence). With the optimized feature embedding vector perturbation, it then computes the adversarial perturbation in the data space via the vanilla one-step back-propagation. In experiments, the proposed QuadAttacK is tested in the ImageNet-1k classification using ResNet-50, DenseNet-121, and Vision Transformers (ViT-B and DEiT-S). It successfully pushes the boundary of successful ordered top-K attacks from K=10 up to K=20 at a cheap budget (1times 60) and further improves attack success rates for K=5 for all tested models, while retaining the performance for K=1.

Transformers have been shown to be able to perform deductive reasoning on a logical rulebase containing rules and statements written in English natural language. While the progress is promising, it is currently unclear if these models indeed perform logical reasoning by understanding the underlying logical semantics in the language. To this end, we propose RobustLR, a suite of evaluation datasets that evaluate the robustness of these models to minimal logical edits in rulebases and some standard logical equivalence conditions. In our experiments with RoBERTa and T5, we find that the models trained in prior works do not perform consistently on the different perturbations in RobustLR, thus showing that the models are not robust to the proposed logical perturbations. Further, we find that the models find it especially hard to learn logical negation and disjunction operators. Overall, using our evaluation sets, we demonstrate some shortcomings of the deductive reasoning-based language models, which can eventually help towards designing better models for logical reasoning over natural language. All the datasets and code base have been made publicly available.

Vision-Language Models (VLMs) extend the capabilities of Large Language Models (LLMs) by incorporating visual information, yet they remain vulnerable to jailbreak attacks, especially when processing noisy or corrupted images. Although existing VLMs adopt security measures during training to mitigate such attacks, vulnerabilities associated with noise-augmented visual inputs are overlooked. In this work, we identify that missing noise-augmented training causes critical security gaps: many VLMs are susceptible to even simple perturbations such as Gaussian noise. To address this challenge, we propose Robust-VLGuard, a multimodal safety dataset with aligned / misaligned image-text pairs, combined with noise-augmented fine-tuning that reduces attack success rates while preserving functionality of VLM. For stronger optimization-based visual perturbation attacks, we propose DiffPure-VLM, leveraging diffusion models to convert adversarial perturbations into Gaussian-like noise, which can be defended by VLMs with noise-augmented safety fine-tuning. Experimental results demonstrate that the distribution-shifting property of diffusion model aligns well with our fine-tuned VLMs, significantly mitigating adversarial perturbations across varying intensities. The dataset and code are available at https://github.com/JarvisUSTC/DiffPure-RobustVLM.

This paper proposes a unified diffusion framework (dubbed UniDiffuser) to fit all distributions relevant to a set of multi-modal data in one model. Our key insight is -- learning diffusion models for marginal, conditional, and joint distributions can be unified as predicting the noise in the perturbed data, where the perturbation levels (i.e. timesteps) can be different for different modalities. Inspired by the unified view, UniDiffuser learns all distributions simultaneously with a minimal modification to the original diffusion model -- perturbs data in all modalities instead of a single modality, inputs individual timesteps in different modalities, and predicts the noise of all modalities instead of a single modality. UniDiffuser is parameterized by a transformer for diffusion models to handle input types of different modalities. Implemented on large-scale paired image-text data, UniDiffuser is able to perform image, text, text-to-image, image-to-text, and image-text pair generation by setting proper timesteps without additional overhead. In particular, UniDiffuser is able to produce perceptually realistic samples in all tasks and its quantitative results (e.g., the FID and CLIP score) are not only superior to existing general-purpose models but also comparable to the bespoken models (e.g., Stable Diffusion and DALL-E 2) in representative tasks (e.g., text-to-image generation).

The new paradigm of finetuning-as-a-service introduces a new attack surface for Large Language Models (LLMs): a few harmful data uploaded by users can easily trick the finetuning to produce an alignment-broken model. We conduct an empirical analysis and uncover a harmful embedding drift phenomenon, showing a probable cause of the alignment-broken effect. Inspired by our findings, we propose Vaccine, a perturbation-aware alignment technique to mitigate the security risk of users finetuning. The core idea of Vaccine is to produce invariant hidden embeddings by progressively adding crafted perturbation to them in the alignment phase. This enables the embeddings to withstand harmful perturbation from un-sanitized user data in the finetuning phase. Our results on open source mainstream LLMs (e.g., Llama2, Opt, Vicuna) demonstrate that Vaccine can boost the robustness of alignment against harmful prompts induced embedding drift while reserving reasoning ability towards benign prompts. Our code is available at https://github.com/git-disl/Vaccine.

We analyze the DP (differential privacy) properties of the quantum recommendation algorithm and the quantum-inspired-classical recommendation algorithm. We discover that the quantum recommendation algorithm is a privacy curating mechanism on its own, requiring no external noise, which is different from traditional differential privacy mechanisms. In our analysis, a novel perturbation method tailored for SVD (singular value decomposition) and low-rank matrix approximation problems is introduced. Using the perturbation method and random matrix theory, we are able to derive that both the quantum and quantum-inspired-classical algorithms are big(mathcal{O}big(frac 1nbig),,, mathcal{O}big(1{min{m,n}}big)big)-DP under some reasonable restrictions, where m and n are numbers of users and products in the input preference database respectively. Nevertheless, a comparison shows that the quantum algorithm has better privacy preserving potential than the classical one.

Dataset bias is a problem in adversarial machine learning, especially in the evaluation of defenses. An adversarial attack or defense algorithm may show better results on the reported dataset than can be replicated on other datasets. Even when two algorithms are compared, their relative performance can vary depending on the dataset. Deep learning offers state-of-the-art solutions for image recognition, but deep models are vulnerable even to small perturbations. Research in this area focuses primarily on adversarial attacks and defense algorithms. In this paper, we report for the first time, a class of robust images that are both resilient to attacks and that recover better than random images under adversarial attacks using simple defense techniques. Thus, a test dataset with a high proportion of robust images gives a misleading impression about the performance of an adversarial attack or defense. We propose three metrics to determine the proportion of robust images in a dataset and provide scoring to determine the dataset bias. We also provide an ImageNet-R dataset of 15000+ robust images to facilitate further research on this intriguing phenomenon of image strength under attack. Our dataset, combined with the proposed metrics, is valuable for unbiased benchmarking of adversarial attack and defense algorithms.

Learning the response of single-cells to various treatments offers great potential to enable targeted therapies. In this context, neural optimal transport (OT) has emerged as a principled methodological framework because it inherently accommodates the challenges of unpaired data induced by cell destruction during data acquisition. However, most existing OT approaches are incapable of conditioning on different treatment contexts (e.g., time, drug treatment, drug dosage, or cell type) and we still lack methods that unanimously show promising generalization performance to unseen treatments. Here, we propose the Conditional Monge Gap which learns OT maps conditionally on arbitrary covariates. We demonstrate its value in predicting single-cell perturbation responses conditional to one or multiple drugs, a drug dosage, or combinations thereof. We find that our conditional models achieve results comparable and sometimes even superior to the condition-specific state-of-the-art on scRNA-seq as well as multiplexed protein imaging data. Notably, by aggregating data across conditions we perform cross-task learning which unlocks remarkable generalization abilities to unseen drugs or drug dosages, widely outperforming other conditional models in capturing heterogeneity (i.e., higher moments) in the perturbed population. Finally, by scaling to hundreds of conditions and testing on unseen drugs, we narrow the gap between structure-based and effect-based drug representations, suggesting a promising path to the successful prediction of perturbation effects for unseen treatments.

Medical Visual Question Answering (MedVQA) is a promising field for developing clinical decision support systems, yet progress is often limited by the available datasets, which can lack clinical complexity and visual diversity. To address these gaps, we introduce Kvasir-VQA-x1, a new, large-scale dataset for gastrointestinal (GI) endoscopy. Our work significantly expands upon the original Kvasir-VQA by incorporating 159,549 new question-answer pairs that are designed to test deeper clinical reasoning. We developed a systematic method using large language models to generate these questions, which are stratified by complexity to better assess a model's inference capabilities. To ensure our dataset prepares models for real-world clinical scenarios, we have also introduced a variety of visual augmentations that mimic common imaging artifacts. The dataset is structured to support two main evaluation tracks: one for standard VQA performance and another to test model robustness against these visual perturbations. By providing a more challenging and clinically relevant benchmark, Kvasir-VQA-x1 aims to accelerate the development of more reliable and effective multimodal AI systems for use in clinical settings. The dataset is fully accessible and adheres to FAIR data principles, making it a valuable resource for the wider research community. Code and data: https://github.com/Simula/Kvasir-VQA-x1 and https://huggingface.co/datasets/SimulaMet/Kvasir-VQA-x1

The robustness of multimodal deep learning models to realistic changes in the input text is critical for their applicability to important tasks such as text-to-image retrieval and cross-modal entailment. To measure robustness, several existing approaches edit the text data, but do so without leveraging the cross-modal information present in multimodal data. Information from the visual modality, such as color, size, and shape, provide additional attributes that users can include in their inputs. Thus, we propose cross-modal attribute insertions as a realistic perturbation strategy for vision-and-language data that inserts visual attributes of the objects in the image into the corresponding text (e.g., "girl on a chair" to "little girl on a wooden chair"). Our proposed approach for cross-modal attribute insertions is modular, controllable, and task-agnostic. We find that augmenting input text using cross-modal insertions causes state-of-the-art approaches for text-to-image retrieval and cross-modal entailment to perform poorly, resulting in relative drops of 15% in MRR and 20% in F_1 score, respectively. Crowd-sourced annotations demonstrate that cross-modal insertions lead to higher quality augmentations for multimodal data than augmentations using text-only data, and are equivalent in quality to original examples. We release the code to encourage robustness evaluations of deep vision-and-language models: https://github.com/claws-lab/multimodal-robustness-xmai.

The widespread online communication in a modern multilingual world has provided opportunities to blend more than one language (aka code-mixed language) in a single utterance. This has resulted a formidable challenge for the computational models due to the scarcity of annotated data and presence of noise. A potential solution to mitigate the data scarcity problem in low-resource setup is to leverage existing data in resource-rich language through translation. In this paper, we tackle the problem of code-mixed (Hinglish and Bengalish) to English machine translation. First, we synthetically develop HINMIX, a parallel corpus of Hinglish to English, with ~4.2M sentence pairs. Subsequently, we propose RCMT, a robust perturbation based joint-training model that learns to handle noise in the real-world code-mixed text by parameter sharing across clean and noisy words. Further, we show the adaptability of RCMT in a zero-shot setup for Bengalish to English translation. Our evaluation and comprehensive analyses qualitatively and quantitatively demonstrate the superiority of RCMT over state-of-the-art code-mixed and robust translation methods.

Despite their tremendous success in modelling high-dimensional data manifolds, deep neural networks suffer from the threat of adversarial attacks - Existence of perceptually valid input-like samples obtained through careful perturbation that lead to degradation in the performance of the underlying model. Major concerns with existing defense mechanisms include non-generalizability across different attacks, models and large inference time. In this paper, we propose a generalized defense mechanism capitalizing on the expressive power of regularized latent space based generative models. We design an adversarial filter, devoid of access to classifier and adversaries, which makes it usable in tandem with any classifier. The basic idea is to learn a Lipschitz constrained mapping from the data manifold, incorporating adversarial perturbations, to a quantized latent space and re-map it to the true data manifold. Specifically, we simultaneously auto-encode the data manifold and its perturbations implicitly through the perturbations of the regularized and quantized generative latent space, realized using variational inference. We demonstrate the efficacy of the proposed formulation in providing resilience against multiple attack types (black and white box) and methods, while being almost real-time. Our experiments show that the proposed method surpasses the state-of-the-art techniques in several cases.

Hallucinations are a type of output error produced by deep neural networks. While this has been studied in natural language processing, they have not been researched previously in automatic speech recognition. Here, we define hallucinations in ASR as transcriptions generated by a model that are semantically unrelated to the source utterance, yet still fluent and coherent. The similarity of hallucinations to probable natural language outputs of the model creates a danger of deception and impacts the credibility of the system. We show that commonly used metrics, such as word error rates, cannot differentiate between hallucinatory and non-hallucinatory models. To address this, we propose a perturbation-based method for assessing the susceptibility of an automatic speech recognition (ASR) model to hallucination at test time, which does not require access to the training dataset. We demonstrate that this method helps to distinguish between hallucinatory and non-hallucinatory models that have similar baseline word error rates. We further explore the relationship between the types of ASR errors and the types of dataset noise to determine what types of noise are most likely to create hallucinatory outputs. We devise a framework for identifying hallucinations by analysing their semantic connection with the ground truth and their fluency. Finally, we discover how to induce hallucinations with a random noise injection to the utterance.

The transcriptional response to genetic perturbation reveals fundamental insights into complex cellular systems. While current approaches have made progress in predicting genetic perturbation responses, they provide limited biological understanding and cannot systematically refine existing knowledge. Overcoming these limitations requires an end-to-end integration of data-driven learning and existing knowledge. However, this integration is challenging due to inconsistencies between data and knowledge bases, such as noise, misannotation, and incompleteness. To address this challenge, we propose ALIGNED (Adaptive aLignment for Inconsistent Genetic kNowledgE and Data), a neuro-symbolic framework based on the Abductive Learning (ABL) paradigm. This end-to-end framework aligns neural and symbolic components and performs systematic knowledge refinement. We introduce a balanced consistency metric to evaluate the predictions' consistency against both data and knowledge. Our results show that ALIGNED outperforms state-of-the-art methods by achieving the highest balanced consistency, while also re-discovering biologically meaningful knowledge. Our work advances beyond existing methods to enable both the transparency and the evolution of mechanistic biological understanding.

We give an improved theoretical analysis of score-based generative modeling. Under a score estimate with small L^2 error (averaged across timesteps), we provide efficient convergence guarantees for any data distribution with second-order moment, by either employing early stopping or assuming smoothness condition on the score function of the data distribution. Our result does not rely on any log-concavity or functional inequality assumption and has a logarithmic dependence on the smoothness. In particular, we show that under only a finite second moment condition, approximating the following in reverse KL divergence in epsilon-accuracy can be done in tilde Oleft(d log (1/delta){epsilon}right) steps: 1) the variance-delta Gaussian perturbation of any data distribution; 2) data distributions with 1/delta-smooth score functions. Our analysis also provides a quantitative comparison between different discrete approximations and may guide the choice of discretization points in practice.

Perturbation-based post-hoc image explanation methods are commonly used to explain image prediction models. These methods perturb parts of the input to measure how those parts affect the output. Since the methods only require the input and output, they can be applied to any model, making them a popular choice to explain black-box models. While many different methods exist and have been compared with one another, it remains poorly understood which parameters of the different methods are responsible for their varying performance. This work uses the Randomized Input Sampling for Explanations (RISE) method as a baseline to evaluate many combinations of mask sampling, segmentation techniques, smoothing, attribution calculation, and per-segment or per-pixel attribution, using a proxy metric. The results show that attribution calculation, which is frequently the focus of other works, has little impact on the results. Conversely, segmentation and per-pixel attribution, rarely examined parameters, have a significant impact. The implementation of and data gathered in this work are available online: https://github.com/guspih/post-hoc-image-perturbation and https://bit.ly/smooth-mask-perturbation.

Cross-domain speech enhancement (SE) is often faced with severe challenges due to the scarcity of noise and background information in an unseen target domain, leading to a mismatch between training and test conditions. This study puts forward a novel data simulation method to address this issue, leveraging noise-extractive techniques and generative adversarial networks (GANs) with only limited target noisy speech data. Notably, our method employs a noise encoder to extract noise embeddings from target-domain data. These embeddings aptly guide the generator to synthesize utterances acoustically fitted to the target domain while authentically preserving the phonetic content of the input clean speech. Furthermore, we introduce the notion of dynamic stochastic perturbation, which can inject controlled perturbations into the noise embeddings during inference, thereby enabling the model to generalize well to unseen noise conditions. Experiments on the VoiceBank-DEMAND benchmark dataset demonstrate that our domain-adaptive SE method outperforms an existing strong baseline based on data simulation.

For safety-related applications, it is crucial to produce trustworthy deep neural networks whose prediction is associated with confidence that can represent the likelihood of correctness for subsequent decision-making. Existing dense binary classification models are prone to being over-confident. To improve model calibration, we propose Adaptive Stochastic Label Perturbation (ASLP) which learns a unique label perturbation level for each training image. ASLP employs our proposed Self-Calibrating Binary Cross Entropy (SC-BCE) loss, which unifies label perturbation processes including stochastic approaches (like DisturbLabel), and label smoothing, to correct calibration while maintaining classification rates. ASLP follows Maximum Entropy Inference of classic statistical mechanics to maximise prediction entropy with respect to missing information. It performs this while: (1) preserving classification accuracy on known data as a conservative solution, or (2) specifically improves model calibration degree by minimising the gap between the prediction accuracy and expected confidence of the target training label. Extensive results demonstrate that ASLP can significantly improve calibration degrees of dense binary classification models on both in-distribution and out-of-distribution data. The code is available on https://github.com/Carlisle-Liu/ASLP.

The peculiar velocities of biased tracers of the cosmic density field contain important information about the growth of large scale structure and generate anisotropy in the observed clustering of galaxies. Using N-body data, we show that velocity expansions for halo redshift-space power spectra are converged at the percent-level at perturbative scales for most line-of-sight angles mu when the first three pairwise velocity moments are included, and that the third moment is well-approximated by a counterterm-like contribution. We compute these pairwise-velocity statistics in Fourier space using both Eulerian and Lagrangian one-loop perturbation theory using a cubic bias scheme and a complete set of counterterms and stochastic contributions. We compare the models and show that our models fit both real-space velocity statistics and redshift-space power spectra for both halos and a mock sample of galaxies at sub-percent level on perturbative scales using consistent sets of parameters, making them appealing choices for the upcoming era of spectroscopic, peculiar-velocity and kSZ surveys.

Recent studies have revealed the vulnerability of pre-trained language models to adversarial attacks. Existing adversarial defense techniques attempt to reconstruct adversarial examples within feature or text spaces. However, these methods struggle to effectively repair the semantics in adversarial examples, resulting in unsatisfactory performance and limiting their practical utility. To repair the semantics in adversarial examples, we introduce a novel approach named Reactive Perturbation Defocusing (Rapid). Rapid employs an adversarial detector to identify fake labels of adversarial examples and leverage adversarial attackers to repair the semantics in adversarial examples. Our extensive experimental results conducted on four public datasets, convincingly demonstrate the effectiveness of Rapid in various adversarial attack scenarios. To address the problem of defense performance validation in previous works, we provide a demonstration of adversarial detection and repair based on our work, which can be easily evaluated at https://tinyurl.com/22ercuf8.

A low frequency stochastic background of gravitational waves may be detected by pulsar timing experiments in the next five to ten years. Using methods developed to analyze interferometric gravitational wave data, in this paper we lay out the optimal techniques to detect a background of gravitational waves using a pulsar timing array. We show that for pulsar distances and gravitational wave frequencies typical of pulsar timing experiments, neglecting the effect of the metric perturbation at the pulsar does not result in a significant deviation from optimality. We discuss methods for setting upper limits using the optimal statistic, show how to construct skymaps using the pulsar timing array, and consider several issues associated with realistic analysis of pulsar timing data.

With the increasing capabilities of large language models (LLMs), these high-performance models have achieved state-of-the-art results on a wide range of natural language processing (NLP) tasks. However, the models' performance on commonly-used benchmark datasets often fails to accurately reflect their reliability and robustness when applied to real-world noisy data. To address these challenges, we propose a unified robustness evaluation framework based on the slot-filling task to systematically evaluate the dialogue understanding capability of LLMs in diverse input perturbation scenarios. Specifically, we construct a input perturbation evaluation dataset, Noise-LLM, which contains five types of single perturbation and four types of mixed perturbation data. Furthermore, we utilize a multi-level data augmentation method (character, word, and sentence levels) to construct a candidate data pool, and carefully design two ways of automatic task demonstration construction strategies (instance-level and entity-level) with various prompt templates. Our aim is to assess how well various robustness methods of LLMs perform in real-world noisy scenarios. The experiments have demonstrated that the current open-source LLMs generally achieve limited perturbation robustness performance. Based on these experimental observations, we make some forward-looking suggestions to fuel the research in this direction.

We present Supermarket-6DoF, a real-world dataset of 1500 grasp attempts across 20 supermarket objects with publicly available 3D models. Unlike most existing grasping datasets that rely on analytical metrics or simulation for grasp labeling, our dataset provides ground-truth outcomes from physical robot executions. Among the few real-world grasping datasets, wile more modest in size, Supermarket-6DoF uniquely features full 6-DoF grasp poses annotated with both initial grasp success and post-grasp stability under external perturbation. We demonstrate the dataset's utility by analyzing three grasp pose representations for grasp success prediction from point clouds. Our results show that representing the gripper geometry explicitly as a point cloud achieves higher prediction accuracy compared to conventional quaternion-based grasp pose encoding.

Large language models (LLMs) achieve good performance on challenging reasoning benchmarks, yet could also make basic reasoning mistakes. This contrasting behavior is puzzling when it comes to understanding the mechanisms behind LLMs' reasoning capabilities. One hypothesis is that the increasingly high and nearly saturated performance on common reasoning benchmarks could be due to the memorization of similar problems. In this paper, we systematically investigate this hypothesis with a quantitative measurement of memorization in reasoning tasks, using a dynamically generated logical reasoning benchmark based on Knights and Knaves (K&K) puzzles. We found that LLMs could interpolate the training puzzles (achieving near-perfect accuracy) after fine-tuning, yet fail when those puzzles are slightly perturbed, suggesting that the models heavily rely on memorization to solve those training puzzles. On the other hand, we show that while fine-tuning leads to heavy memorization, it also consistently improves generalization performance. In-depth analyses with perturbation tests, cross difficulty-level transferability, probing model internals, and fine-tuning with wrong answers suggest that the LLMs learn to reason on K&K puzzles despite training data memorization. This phenomenon indicates that LLMs exhibit a complex interplay between memorization and genuine reasoning abilities. Finally, our analysis with per-sample memorization score sheds light on how LLMs switch between reasoning and memorization in solving logical puzzles. Our code and data are available at https://memkklogic.github.io.

Estimating single-cell responses across various perturbations facilitates the identification of key genes and enhances drug screening, significantly boosting experimental efficiency. However, single-cell sequencing is a destructive process, making it impossible to capture the same cell's phenotype before and after perturbation. Consequently, data collected under perturbed and unperturbed conditions are inherently unpaired. Existing methods either attempt to forcibly pair unpaired data using random sampling, or neglect the inherent relationship between unperturbed and perturbed cells during the modeling. In this work, we propose a framework based on Dual Diffusion Implicit Bridges (DDIB) to learn the mapping between different data distributions, effectively addressing the challenge of unpaired data. We further interpret this framework as a form of data augmentation. We integrate gene regulatory network (GRN) information to propagate perturbation signals in a biologically meaningful way, and further incorporate a masking mechanism to predict silent genes, improving the quality of generated profiles. Moreover, gene expression under the same perturbation often varies significantly across cells, frequently exhibiting a bimodal distribution that reflects intrinsic heterogeneity. To capture this, we introduce a more suitable evaluation metric. We propose Unlasting, dual conditional diffusion models that overcome the problem of unpaired single-cell perturbation data and strengthen the model's insight into perturbations under the guidance of the GRN, with a dedicated mask model designed to improve generation quality by predicting silent genes. In addition, we introduce a biologically grounded evaluation metric that better reflects the inherent heterogeneity in single-cell responses.

Natural scenes provide us with rich contexts for object recognition and reference. In particular, knowing what type of scene one is looking at generates expectations about which objects will occur, and what their spatial configuration should be. Do Vision-Language Models (VLMs) learn to rely on scene contexts in a similar way, when generating references to objects? To address this question, we introduce the Common Objects Out-of-Context (COOCO) dataset and test to what extent VLMs rely on scene context to refer to objects under different degrees of scene-object congruency, and different perturbations. Our findings show that models leverage scene context adaptively, depending on both the semantic relatedness between object and scene and the level of noise. In particular, models rely more on context under high target-scene congruence or when objects are degraded. Attention analysis reveals that successful object categorisation involves increased focus on the target in mid-level layers, especially under moderate noise, suggesting that VLMs dynamically balance local and contextual information for reference generation. We make our dataset, code and models available at https://github.com/cs-nlp-uu/scenereg{https://github.com/cs-nlp-uu/scenereg}.

Linear relaxation based perturbation analysis (LiRPA) for neural networks, which computes provable linear bounds of output neurons given a certain amount of input perturbation, has become a core component in robustness verification and certified defense. The majority of LiRPA-based methods focus on simple feed-forward networks and need particular manual derivations and implementations when extended to other architectures. In this paper, we develop an automatic framework to enable perturbation analysis on any neural network structures, by generalizing existing LiRPA algorithms such as CROWN to operate on general computational graphs. The flexibility, differentiability and ease of use of our framework allow us to obtain state-of-the-art results on LiRPA based certified defense on fairly complicated networks like DenseNet, ResNeXt and Transformer that are not supported by prior works. Our framework also enables loss fusion, a technique that significantly reduces the computational complexity of LiRPA for certified defense. For the first time, we demonstrate LiRPA based certified defense on Tiny ImageNet and Downscaled ImageNet where previous approaches cannot scale to due to the relatively large number of classes. Our work also yields an open-source library for the community to apply LiRPA to areas beyond certified defense without much LiRPA expertise, e.g., we create a neural network with a probably flat optimization landscape by applying LiRPA to network parameters. Our opensource library is available at https://github.com/KaidiXu/auto_LiRPA.

The solution of linear inverse problems arising, for example, in signal and image processing is a challenging problem since the ill-conditioning amplifies, in the solution, the noise present in the data. Recently introduced algorithms based on deep learning overwhelm the more traditional model-based approaches in performance, but they typically suffer from instability with respect to data perturbation. In this paper, we theoretically analyze the trade-off between stability and accuracy of neural networks, when used to solve linear imaging inverse problems for not under-determined cases. Moreover, we propose different supervised and unsupervised solutions to increase the network stability and maintain a good accuracy, by means of regularization properties inherited from a model-based iterative scheme during the network training and pre-processing stabilizing operator in the neural networks. Extensive numerical experiments on image deblurring confirm the theoretical results and the effectiveness of the proposed deep learning-based approaches to handle noise on the data.

Retrieval-augmented Generation (RAG) enhances Large Language Models (LLMs) by integrating external knowledge to reduce hallucinations and incorporate up-to-date information without retraining. As an essential part of RAG, external knowledge bases are commonly built by extracting structured data from unstructured PDF documents using Optical Character Recognition (OCR). However, given the imperfect prediction of OCR and the inherent non-uniform representation of structured data, knowledge bases inevitably contain various OCR noises. In this paper, we introduce OHRBench, the first benchmark for understanding the cascading impact of OCR on RAG systems. OHRBench includes 350 carefully selected unstructured PDF documents from six real-world RAG application domains, along with Q&As derived from multimodal elements in documents, challenging existing OCR solutions used for RAG To better understand OCR's impact on RAG systems, we identify two primary types of OCR noise: Semantic Noise and Formatting Noise and apply perturbation to generate a set of structured data with varying degrees of each OCR noise. Using OHRBench, we first conduct a comprehensive evaluation of current OCR solutions and reveal that none is competent for constructing high-quality knowledge bases for RAG systems. We then systematically evaluate the impact of these two noise types and demonstrate the vulnerability of RAG systems. Furthermore, we discuss the potential of employing Vision-Language Models (VLMs) without OCR in RAG systems. Code: https://github.com/opendatalab/OHR-Bench

Recent years have witnessed significant progress in developing efficient training and fast sampling approaches for diffusion models. A recent remarkable advancement is the use of stochastic differential equations (SDEs) to describe data perturbation and generative modeling in a unified mathematical framework. In this paper, we reveal several intriguing geometric structures of diffusion models and contribute a simple yet powerful interpretation to their sampling dynamics. Through carefully inspecting a popular variance-exploding SDE and its marginal-preserving ordinary differential equation (ODE) for sampling, we discover that the data distribution and the noise distribution are smoothly connected with an explicit, quasi-linear sampling trajectory, and another implicit denoising trajectory, which even converges faster in terms of visual quality. We also establish a theoretical relationship between the optimal ODE-based sampling and the classic mean-shift (mode-seeking) algorithm, with which we can characterize the asymptotic behavior of diffusion models and identify the score deviation. These new geometric observations enable us to improve previous sampling algorithms, re-examine latent interpolation, as well as re-explain the working principles of distillation-based fast sampling techniques.

Within the graph learning community, conventional wisdom dictates that spectral convolutional networks may only be deployed on undirected graphs: Only there could the existence of a well-defined graph Fourier transform be guaranteed, so that information may be translated between spatial- and spectral domains. Here we show this traditional reliance on the graph Fourier transform to be superfluous and -- making use of certain advanced tools from complex analysis and spectral theory -- extend spectral convolutions to directed graphs. We provide a frequency-response interpretation of newly developed filters, investigate the influence of the basis used to express filters and discuss the interplay with characteristic operators on which networks are based. In order to thoroughly test the developed theory, we conduct experiments in real world settings, showcasing that directed spectral convolutional networks provide new state of the art results for heterophilic node classification on many datasets and -- as opposed to baselines -- may be rendered stable to resolution-scale varying topological perturbations.

As language models (LMs) become increasingly powerful, it is important to quantify and compare them for sociodemographic bias with potential for harm. Prior bias measurement datasets are sensitive to perturbations in their manually designed templates, therefore unreliable. To achieve reliability, we introduce the Comprehensive Assessment of Language Model bias (CALM), a benchmark dataset to quantify bias in LMs across three tasks. We integrate 16 existing datasets across different domains, such as Wikipedia and news articles, to filter 224 templates from which we construct a dataset of 78,400 examples. We compare the diversity of CALM with prior datasets on metrics such as average semantic similarity, and variation in template length, and test the sensitivity to small perturbations. We show that our dataset is more diverse and reliable than previous datasets, thus better capture the breadth of linguistic variation required to reliably evaluate model bias. We evaluate 20 large language models including six prominent families of LMs such as Llama-2. In two LM series, OPT and Bloom, we found that larger parameter models are more biased than lower parameter models. We found the T0 series of models to be the least biased. Furthermore, we noticed a tradeoff between gender and racial bias with increasing model size in some model series. The code is available at https://github.com/vipulgupta1011/CALM.

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.

To obtain, deterministic guarantees of adversarial robustness, specialized training methods are used. We propose, SABR, a novel such certified training method, based on the key insight that propagating interval bounds for a small but carefully selected subset of the adversarial input region is sufficient to approximate the worst-case loss over the whole region while significantly reducing approximation errors. We show in an extensive empirical evaluation that SABR outperforms existing certified defenses in terms of both standard and certifiable accuracies across perturbation magnitudes and datasets, pointing to a new class of certified training methods promising to alleviate the robustness-accuracy trade-off.

Although AI systems have been applied in various fields and achieved impressive performance, their safety and reliability are still a big concern. This is especially important for safety-critical tasks. One shared characteristic of these critical tasks is their risk sensitivity, where small mistakes can cause big consequences and even endanger life. There are several factors that could be guidelines for the successful deployment of AI systems in sensitive tasks: (i) failure detection and out-of-distribution (OOD) detection; (ii) overfitting identification; (iii) uncertainty quantification for predictions; (iv) robustness to data perturbations. These factors are also challenges of current AI systems, which are major blocks for building safe and reliable AI. Specifically, the current AI algorithms are unable to identify common causes for failure detection. Furthermore, additional techniques are required to quantify the quality of predictions. All these contribute to inaccurate uncertainty quantification, which lowers trust in predictions. Hence obtaining accurate model uncertainty quantification and its further improvement are challenging. To address these issues, many techniques have been proposed, such as regularization methods and learning strategies. As vision and language are the most typical data type and have many open source benchmark datasets, this thesis will focus on vision-language data processing for tasks like classification, image captioning, and vision question answering. In this thesis, we aim to build a safeguard by further developing current techniques to ensure the accurate model uncertainty for safety-critical tasks.

In this study, we present Colon-X, an open initiative aimed at advancing multimodal intelligence in colonoscopy. We begin by constructing ColonVQA, the most comprehensive multimodal dataset ever built for colonoscopy, featuring over 1.1M+ visual question answering entries across 76 clinical findings and 18 multimodal tasks. Beyond serving as a community-wide data foundation, we further investigate a critical yet underexplored transition in colonoscopy - evolving from multimodal understanding to clinical reasoning: (a) To capture the current landscape of multimodal understanding behaviors, we systematically assess the generalizability of 22 multimodal large language models and examine their reliability under human-induced perturbations. The results reveal that clinical outputs from leading MLLMs remain far from robust and trustworthy. (b) To narrow this gap, we further explore reasoning-centric intelligence tailored for colonoscopy. Specifically, we curate ColonReason, a clinically grounded reasoning dataset annotated through a multi-expert debating pipeline, and develop ColonR1, the first R1-styled model incorporating task-adaptive rewarding and gradient-stable optimization techniques. Under data-scarce conditions, our ColonR1 achieves 56.61% overall accuracy, outperforming supervised fine-tuning by 25.22%, and sets a new reasoning-enabled baseline for multimodal colonoscopy analysis. All data and model resources are publicly available at https://github.com/ai4colonoscopy/Colon-X.

Virtual cell modeling represents an emerging frontier at the intersection of artificial intelligence and biology, aiming to predict quantities such as responses to diverse perturbations quantitatively. However, autonomously building computational models for virtual cells is challenging due to the complexity of biological systems, the heterogeneity of data modalities, and the need for domain-specific expertise across multiple disciplines. Here, we introduce CellForge, an agentic system that leverages a multi-agent framework that transforms presented biological datasets and research objectives directly into optimized computational models for virtual cells. More specifically, given only raw single-cell multi-omics data and task descriptions as input, CellForge outputs both an optimized model architecture and executable code for training virtual cell models and inference. The framework integrates three core modules: Task Analysis for presented dataset characterization and relevant literature retrieval, Method Design, where specialized agents collaboratively develop optimized modeling strategies, and Experiment Execution for automated generation of code. The agents in the Design module are separated into experts with differing perspectives and a central moderator, and have to collaboratively exchange solutions until they achieve a reasonable consensus. We demonstrate CellForge's capabilities in single-cell perturbation prediction, using six diverse datasets that encompass gene knockouts, drug treatments, and cytokine stimulations across multiple modalities. CellForge consistently outperforms task-specific state-of-the-art methods. Overall, CellForge demonstrates how iterative interaction between LLM agents with differing perspectives provides better solutions than directly addressing a modeling challenge. Our code is publicly available at https://github.com/gersteinlab/CellForge.

The problem of attribution is concerned with identifying the parts of an input that are responsible for a model's output. An important family of attribution methods is based on measuring the effect of perturbations applied to the input. In this paper, we discuss some of the shortcomings of existing approaches to perturbation analysis and address them by introducing the concept of extremal perturbations, which are theoretically grounded and interpretable. We also introduce a number of technical innovations to compute extremal perturbations, including a new area constraint and a parametric family of smooth perturbations, which allow us to remove all tunable hyper-parameters from the optimization problem. We analyze the effect of perturbations as a function of their area, demonstrating excellent sensitivity to the spatial properties of the deep neural network under stimulation. We also extend perturbation analysis to the intermediate layers of a network. This application allows us to identify the salient channels necessary for classification, which, when visualized using feature inversion, can be used to elucidate model behavior. Lastly, we introduce TorchRay, an interpretability library built on PyTorch.

Explaining predictions based on multivariate time series data carries the additional difficulty of handling not only multiple features, but also time dependencies. It matters not only what happened, but also when, and the same feature could have a very different impact on a prediction depending on this time information. Previous work has used perturbation-based saliency methods to tackle this issue, perturbing an input using a trainable mask to discover which features at which times are driving the predictions. However these methods introduce fixed perturbations, inspired from similar methods on static data, while there seems to be little motivation to do so on temporal data. In this work, we aim to explain predictions by learning not only masks, but also associated perturbations. We empirically show that learning these perturbations significantly improves the quality of these explanations on time series data.

Instruction-tuning plays a vital role in enhancing the task-solving abilities of large language models (LLMs), improving their usability in generating helpful responses on various tasks. However, previous work has demonstrated that they are sensitive to minor variations in instruction phrasing. In this paper, we explore whether introducing perturbations in instruction-tuning data can enhance LLMs' resistance against noisy instructions. We focus on how instruction-tuning with perturbations, such as removing stop words or shuffling words, affects LLMs' performance on the original and perturbed versions of widely-used benchmarks (MMLU, BBH, GSM8K). We further assess learning dynamics and potential shifts in model behavior. Surprisingly, our results suggest that instruction-tuning on perturbed instructions can, in some cases, improve downstream performance. These findings highlight the importance of including perturbed instructions in instruction-tuning, which can make LLMs more resilient to noisy user inputs.

A great deal of effort has been devoted to reducing the risk of spurious scientific discoveries, from the use of sophisticated validation techniques, to deep statistical methods for controlling the false discovery rate in multiple hypothesis testing. However, there is a fundamental disconnect between the theoretical results and the practice of data analysis: the theory of statistical inference assumes a fixed collection of hypotheses to be tested, or learning algorithms to be applied, selected non-adaptively before the data are gathered, whereas in practice data is shared and reused with hypotheses and new analyses being generated on the basis of data exploration and the outcomes of previous analyses. In this work we initiate a principled study of how to guarantee the validity of statistical inference in adaptive data analysis. As an instance of this problem, we propose and investigate the question of estimating the expectations of m adaptively chosen functions on an unknown distribution given n random samples. We show that, surprisingly, there is a way to estimate an exponential in n number of expectations accurately even if the functions are chosen adaptively. This gives an exponential improvement over standard empirical estimators that are limited to a linear number of estimates. Our result follows from a general technique that counter-intuitively involves actively perturbing and coordinating the estimates, using techniques developed for privacy preservation. We give additional applications of this technique to our question.

We develop tools for explicitly constructing categories enriched over generating data and that compose via ordinary scalar and matrix arithmetic arithmetic operations. We characterize meaningful size maps, weightings, and magnitude that reveal features analogous to outliers that these same notions have previously been shown to reveal in the context of metric spaces. Throughout, we provide examples of such "outlier detection" relevant to the analysis of computer programs, neural networks, cyber-physical systems, and networks of communications channels.

It is not fully understood why adversarial examples can deceive neural networks and transfer between different networks. To elucidate this, several studies have hypothesized that adversarial perturbations, while appearing as noises, contain class features. This is supported by empirical evidence showing that networks trained on mislabeled adversarial examples can still generalize well to correctly labeled test samples. However, a theoretical understanding of how perturbations include class features and contribute to generalization is limited. In this study, we provide a theoretical framework for understanding learning from perturbations using a one-hidden-layer network trained on mutually orthogonal samples. Our results highlight that various adversarial perturbations, even perturbations of a few pixels, contain sufficient class features for generalization. Moreover, we reveal that the decision boundary when learning from perturbations matches that from standard samples except for specific regions under mild conditions. The code is available at https://github.com/s-kumano/learning-from-adversarial-perturbations.

We investigate statistical properties of a likelihood approach to nonparametric estimation of a singular distribution using deep generative models. More specifically, a deep generative model is used to model high-dimensional data that are assumed to concentrate around some low-dimensional structure. Estimating the distribution supported on this low-dimensional structure, such as a low-dimensional manifold, is challenging due to its singularity with respect to the Lebesgue measure in the ambient space. In the considered model, a usual likelihood approach can fail to estimate the target distribution consistently due to the singularity. We prove that a novel and effective solution exists by perturbing the data with an instance noise, which leads to consistent estimation of the underlying distribution with desirable convergence rates. We also characterize the class of distributions that can be efficiently estimated via deep generative models. This class is sufficiently general to contain various structured distributions such as product distributions, classically smooth distributions and distributions supported on a low-dimensional manifold. Our analysis provides some insights on how deep generative models can avoid the curse of dimensionality for nonparametric distribution estimation. We conduct a thorough simulation study and real data analysis to empirically demonstrate that the proposed data perturbation technique improves the estimation performance significantly.

Training deep neural networks for classification often includes minimizing the training loss beyond the zero training error point. In this phase of training, a "neural collapse" behavior has been observed: the variability of features (outputs of the penultimate layer) of within-class samples decreases and the mean features of different classes approach a certain tight frame structure. Recent works analyze this behavior via idealized unconstrained features models where all the minimizers exhibit exact collapse. However, with practical networks and datasets, the features typically do not reach exact collapse, e.g., because deep layers cannot arbitrarily modify intermediate features that are far from being collapsed. In this paper, we propose a richer model that can capture this phenomenon by forcing the features to stay in the vicinity of a predefined features matrix (e.g., intermediate features). We explore the model in the small vicinity case via perturbation analysis and establish results that cannot be obtained by the previously studied models. For example, we prove reduction in the within-class variability of the optimized features compared to the predefined input features (via analyzing gradient flow on the "central-path" with minimal assumptions), analyze the minimizers in the near-collapse regime, and provide insights on the effect of regularization hyperparameters on the closeness to collapse. We support our theory with experiments in practical deep learning settings.

We examine the geometry of neural network training using the Jacobian of trained network parameters with respect to their initial values. Our analysis reveals low-dimensional structure in the training process which is dependent on the input data but largely independent of the labels. We find that the singular value spectrum of the Jacobian matrix consists of three distinctive regions: a "chaotic" region of values orders of magnitude greater than one, a large "bulk" region of values extremely close to one, and a "stable" region of values less than one. Along each bulk direction, the left and right singular vectors are nearly identical, indicating that perturbations to the initialization are carried through training almost unchanged. These perturbations have virtually no effect on the network's output in-distribution, yet do have an effect far out-of-distribution. While the Jacobian applies only locally around a single initialization, we find substantial overlap in bulk subspaces for different random seeds. Our code is available at https://github.com/EleutherAI/training-jacobian

Small sample sizes are common in many disciplines, which necessitates pooling roughly similar datasets across multiple institutions to study weak but relevant associations between images and disease outcomes. Such data often manifest shift/imbalance in covariates (i.e., secondary non-imaging data). Controlling for such nuisance variables is common within standard statistical analysis, but the ideas do not directly apply to overparameterized models. Consequently, recent work has shown how strategies from invariant representation learning provides a meaningful starting point, but the current repertoire of methods is limited to accounting for shifts/imbalances in just a couple of covariates at a time. In this paper, we show how viewing this problem from the perspective of Category theory provides a simple and effective solution that completely avoids elaborate multi-stage training pipelines that would otherwise be needed. We show the effectiveness of this approach via extensive experiments on real datasets. Further, we discuss how this style of formulation offers a unified perspective on at least 5+ distinct problem settings, from self-supervised learning to matching problems in 3D reconstruction.

Straight line equation y=mx with slope m, when singularly perturbed as ay^3+y=mx with a positive parameter a, results in S-shaped curves or S-curves on a real plane. As arightarrow 0, we get back y=mx which is a cumulative distribution function of a continuous uniform distribution that describes the occurrence of every event in an interval to be equally probable. As arightarrowinfty, the derivative of y has finite support only at y=0 resembling a degenerate distribution. Based on these arguments, in this work, we propose that these S-curves can represent maximum entropy uniform distribution to a zero entropy single value. We also argue that these S-curves are superposable as they are only parametrically nonlinear but fundamentally linear. So far, the superposed forms have been used to capture the patterns of natural systems such as nonlinear dynamics of biological growth and kinetics of enzyme reactions. Here, we attempt to use the S-curve and its superposed form as statistical models. We fit the models on a classical dataset containing flower measurements of iris plants and analyze their usefulness in pattern recognition. Based on these models, we claim that any non-uniform pattern can be represented as a singular perturbation to uniform distribution. However, our parametric estimation procedure have some limitations such as sensitivity to initial conditions depending on the data at hand.

We study the properties of common loss surfaces through their Hessian matrix. In particular, in the context of deep learning, we empirically show that the spectrum of the Hessian is composed of two parts: (1) the bulk centered near zero, (2) and outliers away from the bulk. We present numerical evidence and mathematical justifications to the following conjectures laid out by Sagun et al. (2016): Fixing data, increasing the number of parameters merely scales the bulk of the spectrum; fixing the dimension and changing the data (for instance adding more clusters or making the data less separable) only affects the outliers. We believe that our observations have striking implications for non-convex optimization in high dimensions. First, the flatness of such landscapes (which can be measured by the singularity of the Hessian) implies that classical notions of basins of attraction may be quite misleading. And that the discussion of wide/narrow basins may be in need of a new perspective around over-parametrization and redundancy that are able to create large connected components at the bottom of the landscape. Second, the dependence of small number of large eigenvalues to the data distribution can be linked to the spectrum of the covariance matrix of gradients of model outputs. With this in mind, we may reevaluate the connections within the data-architecture-algorithm framework of a model, hoping that it would shed light into the geometry of high-dimensional and non-convex spaces in modern applications. In particular, we present a case that links the two observations: small and large batch gradient descent appear to converge to different basins of attraction but we show that they are in fact connected through their flat region and so belong to the same basin.

The study conducted by Shumailov et al. (2024) demonstrates that repeatedly training a generative model on synthetic data leads to model collapse. This finding has generated considerable interest and debate, particularly given that current models have nearly exhausted the available data. In this work, we investigate the effects of fitting a distribution (through Kernel Density Estimation, or KDE) or a model to the data, followed by repeated sampling from it. Our objective is to develop a theoretical understanding of the phenomenon observed by Shumailov et al. (2024). Our results indicate that the outcomes reported are a statistical phenomenon and may be unavoidable.

When the performance of a machine learning model varies over groups defined by sensitive attributes (e.g., gender or ethnicity), the performance disparity can be expressed in terms of the probability distributions of the input and output variables over each group. In this paper, we exploit this fact to reduce the disparate impact of a fixed classification model over a population of interest. Given a black-box classifier, we aim to eliminate the performance gap by perturbing the distribution of input variables for the disadvantaged group. We refer to the perturbed distribution as a counterfactual distribution, and characterize its properties for common fairness criteria. We introduce a descent algorithm to learn a counterfactual distribution from data. We then discuss how the estimated distribution can be used to build a data preprocessor that can reduce disparate impact without training a new model. We validate our approach through experiments on real-world datasets, showing that it can repair different forms of disparity without a significant drop in accuracy.

We study the problem of designing models for machine learning tasks defined on sets. In contrast to traditional approach of operating on fixed dimensional vectors, we consider objective functions defined on sets that are invariant to permutations. Such problems are widespread, ranging from estimation of population statistics poczos13aistats, to anomaly detection in piezometer data of embankment dams Jung15Exploration, to cosmology Ntampaka16Dynamical,Ravanbakhsh16ICML1. Our main theorem characterizes the permutation invariant functions and provides a family of functions to which any permutation invariant objective function must belong. This family of functions has a special structure which enables us to design a deep network architecture that can operate on sets and which can be deployed on a variety of scenarios including both unsupervised and supervised learning tasks. We also derive the necessary and sufficient conditions for permutation equivariance in deep models. We demonstrate the applicability of our method on population statistic estimation, point cloud classification, set expansion, and outlier detection.

Charts play a critical role in data analysis and visualization, yet real-world applications often present charts with challenging or noisy features. However, "outlier charts" pose a substantial challenge even for Multimodal Large Language Models (MLLMs), which can struggle to interpret perturbed charts. In this work, we introduce CHAOS (CHart Analysis with Outlier Samples), a robustness benchmark to systematically evaluate MLLMs against chart perturbations. CHAOS encompasses five types of textual and ten types of visual perturbations, each presented at three levels of severity (easy, mid, hard) inspired by the study result of human evaluation. The benchmark includes 13 state-of-the-art MLLMs divided into three groups (i.e., general-, document-, and chart-specific models) according to the training scope and data. Comprehensive analysis involves two downstream tasks (ChartQA and Chart-to-Text). Extensive experiments and case studies highlight critical insights into robustness of models across chart perturbations, aiming to guide future research in chart understanding domain. Data and code are publicly available at: http://huggingface.co/datasets/omoured/CHAOS.

We study the problem of detecting the correlation between two Gaussian databases XinR^{ntimes d} and Y^{ntimes d}, each composed of n users with d features. This problem is relevant in the analysis of social media, computational biology, etc. We formulate this as a hypothesis testing problem: under the null hypothesis, these two databases are statistically independent. Under the alternative, however, there exists an unknown permutation sigma over the set of n users (or, row permutation), such that X is rho-correlated with Y^sigma, a permuted version of Y. We determine sharp thresholds at which optimal testing exhibits a phase transition, depending on the asymptotic regime of n and d. Specifically, we prove that if rho^2dto0, as dtoinfty, then weak detection (performing slightly better than random guessing) is statistically impossible, irrespectively of the value of n. This compliments the performance of a simple test that thresholds the sum all entries of X^TY. Furthermore, when d is fixed, we prove that strong detection (vanishing error probability) is impossible for any rho<rho^star, where rho^star is an explicit function of d, while weak detection is again impossible as long as rho^2dto0. These results close significant gaps in current recent related studies.

Perturbation-based explanation methods often measure the contribution of an input feature to an image classifier's outputs by heuristically removing it via e.g. blurring, adding noise, or graying out, which often produce unrealistic, out-of-samples. Instead, we propose to integrate a generative inpainter into three representative attribution methods to remove an input feature. Our proposed change improved all three methods in (1) generating more plausible counterfactual samples under the true data distribution; (2) being more accurate according to three metrics: object localization, deletion, and saliency metrics; and (3) being more robust to hyperparameter changes. Our findings were consistent across both ImageNet and Places365 datasets and two different pairs of classifiers and inpainters.

Machine learning models frequently experience performance drops under distribution shifts. The underlying cause of such shifts may be multiple simultaneous factors such as changes in data quality, differences in specific covariate distributions, or changes in the relationship between label and features. When a model does fail during deployment, attributing performance change to these factors is critical for the model developer to identify the root cause and take mitigating actions. In this work, we introduce the problem of attributing performance differences between environments to distribution shifts in the underlying data generating mechanisms. We formulate the problem as a cooperative game where the players are distributions. We define the value of a set of distributions to be the change in model performance when only this set of distributions has changed between environments, and derive an importance weighting method for computing the value of an arbitrary set of distributions. The contribution of each distribution to the total performance change is then quantified as its Shapley value. We demonstrate the correctness and utility of our method on synthetic, semi-synthetic, and real-world case studies, showing its effectiveness in attributing performance changes to a wide range of distribution shifts.

Model attribution is a popular tool to explain the rationales behind model predictions. However, recent work suggests that the attributions are vulnerable to minute perturbations, which can be added to input samples to fool the attributions while maintaining the prediction outputs. Although empirical studies have shown positive performance via adversarial training, an effective certified defense method is eminently needed to understand the robustness of attributions. In this work, we propose to use uniform smoothing technique that augments the vanilla attributions by noises uniformly sampled from a certain space. It is proved that, for all perturbations within the attack region, the cosine similarity between uniformly smoothed attribution of perturbed sample and the unperturbed sample is guaranteed to be lower bounded. We also derive alternative formulations of the certification that is equivalent to the original one and provides the maximum size of perturbation or the minimum smoothing radius such that the attribution can not be perturbed. We evaluate the proposed method on three datasets and show that the proposed method can effectively protect the attributions from attacks, regardless of the architecture of networks, training schemes and the size of the datasets.

Large language models (LLMs) have transformed natural language processing, but their reliable deployment requires effective uncertainty quantification (UQ). Existing UQ methods are often heuristic and lack a probabilistic foundation. This paper begins by providing a theoretical justification for the role of perturbations in UQ for LLMs. We then introduce a dual random walk perspective, modeling input-output pairs as two Markov chains with transition probabilities defined by semantic similarity. Building on this, we propose a fully probabilistic framework based on an inverse model, which quantifies uncertainty by evaluating the diversity of the input space conditioned on a given output through systematic perturbations. Within this framework, we define a new uncertainty measure, Inv-Entropy. A key strength of our framework is its flexibility: it supports various definitions of uncertainty measures, embeddings, perturbation strategies, and similarity metrics. We also propose GAAP, a perturbation algorithm based on genetic algorithms, which enhances the diversity of sampled inputs. In addition, we introduce a new evaluation metric, Temperature Sensitivity of Uncertainty (TSU), which directly assesses uncertainty without relying on correctness as a proxy. Extensive experiments demonstrate that Inv-Entropy outperforms existing semantic UQ methods. The code to reproduce the results can be found at https://github.com/UMDataScienceLab/Uncertainty-Quantification-for-LLMs.

A variety of methods have been proposed to try to explain how deep neural networks make their decisions. Key to those approaches is the need to sample the pixel space efficiently in order to derive importance maps. However, it has been shown that the sampling methods used to date introduce biases and other artifacts, leading to inaccurate estimates of the importance of individual pixels and severely limit the reliability of current explainability methods. Unfortunately, the alternative -- to exhaustively sample the image space is computationally prohibitive. In this paper, we introduce EVA (Explaining using Verified perturbation Analysis) -- the first explainability method guarantee to have an exhaustive exploration of a perturbation space. Specifically, we leverage the beneficial properties of verified perturbation analysis -- time efficiency, tractability and guaranteed complete coverage of a manifold -- to efficiently characterize the input variables that are most likely to drive the model decision. We evaluate the approach systematically and demonstrate state-of-the-art results on multiple benchmarks.

Kernelized Stein discrepancy (KSD) is a score-based discrepancy widely used in goodness-of-fit tests. It can be applied even when the target distribution has an unknown normalising factor, such as in Bayesian analysis. We show theoretically and empirically that the KSD test can suffer from low power when the target and the alternative distributions have the same well-separated modes but differ in mixing proportions. We propose to perturb the observed sample via Markov transition kernels, with respect to which the target distribution is invariant. This allows us to then employ the KSD test on the perturbed sample. We provide numerical evidence that with suitably chosen transition kernels the proposed approach can lead to substantially higher power than the KSD test.