Microstructure of materials is often characterized through image analysis to understand processing-structure-properties linkages. We propose a largely automated framework that integrates unsupervised and supervised learning methods to classify micrographs according to microstructure phase/class and, for multiphase microstructures, segments them into different homogeneous regions. With the advance of manufacturing and imaging techniques, the ultra-high resolution of imaging that reveals the complexity of microstructures and the rapidly increasing quantity of images (i.e., micrographs) enables and necessitates a more powerful and automated framework to extract materials characteristics and knowledge. The framework we propose can be used to gradually build a database of microstructure classes relevant to a particular process or group of materials, which can help in analyzing and discovering/identifying new materials. The framework has three steps: (1) segmentation of multiphase micrographs through a recently developed score-based method so that different microstructure homogeneous regions can be identified in an unsupervised manner; (2) {identification and classification of} homogeneous regions of micrographs through an uncertainty-aware supervised classification network trained using the segmented micrographs from Step $1$ with their identified labels verified via the built-in uncertainty quantification and minimal human inspection; (3) supervised segmentation (more powerful than the segmentation in Step $1$) of multiphase microstructures through a segmentation network trained with micrographs and the results from Steps $1$-$2$ using a form of data augmentation. This framework can iteratively characterize/segment new homogeneous or multiphase materials while expanding the database to enhance performance. The framework is demonstrated on various sets of materials and texture images.

Contrastive language-image pretraining (CLIP) has been found to be vulnerable to poisoning backdoor attacks where the adversary can achieve an almost perfect attack success rate on CLIP models by poisoning only 0.01\% of the training dataset. This raises security concerns on the current practice of pretraining large-scale models on unscrutinized web data using CLIP. In this work, we analyze the representations of backdoor-poisoned samples learned by CLIP models and find that they exhibit unique characteristics in their local subspace, i.e., their local neighborhoods are far more sparse than that of clean samples. Based on this finding, we conduct a systematic study on detecting CLIP backdoor attacks and show that these attacks can be easily and efficiently detected by traditional density ratio-based local outlier detectors, whereas existing backdoor sample detection methods fail. Our experiments also reveal that an unintentional backdoor already exists in the original CC3M dataset and has been trained into a popular open-source model released by OpenCLIP. Based on our detector, one can clean up a million-scale web dataset (e.g., CC3M) efficiently within 15 minutes using 4 Nvidia A100 GPUs. The code is publicly available in our \href{https://github.com/HanxunH/Detect-CLIP-Backdoor-Samples}{GitHub repository}.

Accurate prediction with multimodal data-encompassing tabular, textual, and visual inputs or outputs-is fundamental to advancing analytics in diverse application domains. Traditional approaches often struggle to integrate heterogeneous data types while maintaining high predictive accuracy. We introduce Generative Distribution Prediction (GDP), a novel framework that leverages multimodal synthetic data generation-such as conditional diffusion models-to enhance predictive performance across structured and unstructured modalities. GDP is model-agnostic, compatible with any high-fidelity generative model, and supports transfer learning for domain adaptation. We establish a rigorous theoretical foundation for GDP, providing statistical guarantees on its predictive accuracy when using diffusion models as the generative backbone. By estimating the data-generating distribution and adapting to various loss functions for risk minimization, GDP enables accurate point predictions across multimodal settings. We empirically validate GDP on four supervised learning tasks-tabular data prediction, question answering, image captioning, and adaptive quantile regression-demonstrating its versatility and effectiveness across diverse domains.

Counterfactual inference aims to estimate the counterfactual outcome at the individual level given knowledge of an observed treatment and the factual outcome, with broad applications in fields such as epidemiology, econometrics, and management science. Previous methods rely on a known structural causal model (SCM) or assume the homogeneity of the exogenous variable and strict monotonicity between the outcome and exogenous variable. In this paper, we propose a principled approach for identifying and estimating the counterfactual outcome. We first introduce a simple and intuitive rank preservation assumption to identify the counterfactual outcome without relying on a known structural causal model. Building on this, we propose a novel ideal loss for theoretically unbiased learning of the counterfactual outcome and further develop a kernel-based estimator for its empirical estimation. Our theoretical analysis shows that the rank preservation assumption is not stronger than the homogeneity and strict monotonicity assumptions, and shows that the proposed ideal loss is convex, and the proposed estimator is unbiased. Extensive semi-synthetic and real-world experiments are conducted to demonstrate the effectiveness of the proposed method.

In modern large-scale deep learning, a prevalent and effective workflow for solving low-data problems is adapting powerful pre-trained foundation models (FMs) to new tasks via parameter-efficient fine-tuning (PEFT). However, while empirically effective, the resulting solutions lack generalisation guarantees to certify their accuracy - which may be required for ethical or legal reasons prior to deployment in high-importance applications. In this paper we develop a novel transfer learning approach that is designed to facilitate non-vacuous learning theoretic generalisation guarantees for downstream tasks, even in the low-shot regime. Specifically, we first use upstream tasks to train a distribution over PEFT parameters. We then learn the downstream task by a sample-and-evaluate procedure -- sampling plausible PEFTs from the trained diffusion model and selecting the one with the highest likelihood on the downstream data. Crucially, this confines our model hypothesis to a finite set of PEFT samples. In contrast to learning in the typical continuous hypothesis spaces of neural network weights, this facilitates tighter risk certificates. We instantiate our bound and show non-trivial generalization guarantees compared to existing learning approaches which lead to vacuous bounds in the low-shot regime.

Drug-side effect research is vital for understanding adverse reactions arising in complex multi-drug therapies. However, the scarcity of higher-order datasets that capture the combinatorial effects of multiple drugs severely limits progress in this field. Existing resources such as TWOSIDES primarily focus on pairwise interactions. To fill this critical gap, we introduce HODDI, the first Higher-Order Drug-Drug Interaction Dataset, constructed from U.S. Food and Drug Administration (FDA) Adverse Event Reporting System (FAERS) records spanning the past decade, to advance computational pharmacovigilance. HODDI contains 109,744 records involving 2,506 unique drugs and 4,569 unique side effects, specifically curated to capture multi-drug interactions and their collective impact on adverse effects. Comprehensive statistical analyses demonstrate HODDI's extensive coverage and robust analytical metrics, making it a valuable resource for studying higher-order drug relationships. Evaluating HODDI with multiple models, we found that simple Multi-Layer Perceptron (MLP) can outperform graph models, while hypergraph models demonstrate superior performance in capturing complex multi-drug interactions, further validating HODDI's effectiveness. Our findings highlight the inherent value of higher-order information in drug-side effect prediction and position HODDI as a benchmark dataset for advancing research in pharmacovigilance, drug safety, and personalized medicine. The dataset and codes are available at https://github.com/TIML-Group/HODDI.

Modern machine learning models are trained on diverse datasets and tasks to improve generalization. A key challenge in multitask learning is determining the optimal data mixing and sampling strategy across different data sources. Prior research in this multi-task learning setting has primarily focused on mitigating gradient conflicts between tasks. However, we observe that many real-world multitask learning scenarios--such as multilingual training and multi-domain learning in large foundation models--exhibit predominantly positive task interactions with minimal or no gradient conflict. Building on this insight, we introduce PiKE (Positive gradient interaction-based K-task weights Estimator), an adaptive data mixing algorithm that dynamically adjusts task contributions throughout training. PiKE optimizes task sampling to minimize overall loss, effectively leveraging positive gradient interactions with almost no additional computational overhead. We establish theoretical convergence guarantees for PiKE and demonstrate its superiority over static and non-adaptive mixing strategies. Additionally, we extend PiKE to promote fair learning across tasks, ensuring balanced progress and preventing task underrepresentation. Empirical evaluations on large-scale language model pretraining show that PiKE consistently outperforms existing heuristic and static mixing strategies, leading to faster convergence and improved downstream task performance.

We present an in-depth mechanistic interpretability analysis of training small transformers on an elementary task, counting, which is a crucial deductive step in many algorithms. In particular, we investigate the collaboration/competition among the attention heads: we ask whether the attention heads behave as a pseudo-ensemble, all solving the same subtask, or they perform different subtasks, meaning that they can only solve the original task in conjunction. Our work presents evidence that on the semantics of the counting task, attention heads behave as a pseudo-ensemble, but their outputs need to be aggregated in a non-uniform manner in order to create an encoding that conforms to the syntax. Our source code will be available upon publication.

In this paper, an explainable deep learning-based classifier based on adaptive sinc filters for Parkinson's Disease diagnosis (PD) along with determining its severity, based on analyzing the gait cycle (SincPD) is presented. Considering the effects of PD on the gait cycle of patients, the proposed method utilizes raw data in the form of vertical Ground Reaction Force (vGRF) measured by wearable sensors placed in soles of subjects' shoes. The proposed method consists of Sinc layers that model adaptive bandpass filters to extract important frequency-bands in gait cycle of patients along with healthy subjects. Therefore, by considering these frequencies, the reasons behind the classification a person as a patient or healthy can be explained. In this method, after applying some preprocessing processes, a large model equipped with many filters is first trained. Next, to prune the extra units and reach a more explainable and parsimonious structure, the extracted filters are clusters based on their cut-off frequencies using a centroid-based clustering approach. Afterward, the medoids of the extracted clusters are considered as the final filters. Therefore, only 15 bandpass filters for each sensor are derived to classify patients and healthy subjects. Finally, the most effective filters along with the sensors are determined by comparing the energy of each filter encountering patients and healthy subjects.

Over the last decade, a wave of research has characterized the exact asymptotic risk of many high-dimensional models in the proportional regime. Two foundational results have driven this progress: Gaussian universality, which shows that the asymptotic risk of estimators trained on non-Gaussian and Gaussian data is equivalent, and the convex Gaussian min-max theorem (CGMT), which characterizes the risk under Gaussian settings. However, these results rely on the assumption that the data consists of independent random vectors, an assumption that significantly limits its applicability to many practical setups. In this paper, we address this limitation by generalizing both results to the dependent setting. More precisely, we prove that Gaussian universality still holds for high-dimensional logistic regression under block dependence, and establish a novel CGMT framework that accommodates for correlation across both the covariates and observations. Using these results, we establish the impact of data augmentation, a widespread practice in deep learning, on the asymptotic risk.