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Machine learning methods have been remarkably successful in material science, providing novel scientific insights, guiding future laboratory experiments, and accelerating materials discovery. Despite the promising performance of these models, understanding the decisions they make is also essential to ensure the scientific value of their outcomes. However, there is a recent and ongoing debate about the diversity of explanations, which potentially leads to scientific inconsistency. This Perspective explores the sources and implications of these diverse explanations in ML applications for physical sciences. Through three case studies in materials science and molecular property prediction, we examine how different models, explanation methods, levels of feature attribution, and stakeholder needs can result in varying interpretations of ML outputs. Our analysis underscores the importance of considering multiple perspectives when interpreting ML models in scientific contexts and highlights the critical need for scientists to maintain control over the interpretation process, balancing data-driven insights with domain expertise to meet specific scientific needs. By fostering a comprehensive understanding of these inconsistencies, we aim to contribute to the responsible integration of eXplainable Artificial Intelligence (XAI) into physical sciences and improve the trustworthiness of ML applications in scientific discovery.

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This paper presents a novel method to generate differentially private tabular datasets for hierarchical data, with a specific focus on origin-destination (O/D) trips. The approach builds upon the TopDown algorithm, a constraint-based mechanism designed to incorporate invariant queries into tabular data, developed by the US Census. O/D hierarchical data refers to datasets representing trips between geographical areas organized in a hierarchical structure (e.g., region $\rightarrow$ province $\rightarrow$ city). The developed method is crafted to improve accuracy on queries spanning wider geographical areas that can be obtained by aggregation. Maintaining high accuracy for aggregated geographical queries is a crucial attribute of the differentially private dataset, particularly for practitioners. Furthermore, the approach is designed to minimize false positives detection and to replicate the sparsity of the sensitive data. The key technical contributions of this paper include a novel TopDown algorithm that employs constrained optimization with Chebyshev distance minimization, with theoretical guarantees based on the maximum absolute error. Additionally, we propose a new integer optimization algorithm that significantly reduces the incidence of false positives. The effectiveness of the proposed approach is validated using both real-world and synthetic O/D datasets, demonstrating its ability to generate private data with high utility and a reduced number of false positives. We emphasize that the proposed algorithm is applicable to any tabular data with a hierarchical structure.

Mediation analysis is crucial in many fields of science for understanding the mechanisms or processes through which an independent variable affects an outcome, thereby providing deeper insights into causal relationships and improving intervention strategies. Despite advances in analyzing the mediation effect with fixed/low-dimensional mediators and covariates, our understanding of estimation and inference of mediation functional in the presence of (ultra)-high-dimensional mediators and covariates is still limited. In this paper, we present an estimator for mediation functional in a high-dimensional setting that accommodates the interaction between covariates and treatment in generating mediators, as well as interactions between both covariates and treatment and mediators and treatment in generating the response. We demonstrate that our estimator is $\sqrt{n}$-consistent and asymptotically normal, thus enabling reliable inference on direct and indirect treatment effects with asymptotically valid confidence intervals. A key technical contribution of our work is to develop a multi-step debiasing technique, which may also be valuable in other statistical settings with similar structural complexities where accurate estimation depends on debiasing.

A multichannel extension to the RVQGAN neural coding method is proposed, and realized for data-driven compression of third-order Ambisonics audio. The input- and output layers of the generator and discriminator models are modified to accept multiple (16) channels without increasing the model bitrate. We also propose a loss function for accounting for spatial perception in immersive reproduction, and transfer learning from single-channel models. Listening test results with 7.1.4 immersive playback show that the proposed extension is suitable for coding scene-based, 16-channel Ambisonics content with good quality at 16 kbps when trained and tested on the EigenScape database. The model has potential applications for learning other types of content and multichannel formats.

Image retrieval methods rely on metric learning to train backbone feature extraction models that can extract discriminant queries and reference (gallery) feature representations for similarity matching. Although state-of-the-art accuracy has improved considerably with the advent of deep learning (DL) models trained on large datasets, image retrieval remains challenging in many real-world video analytics and surveillance applications, e.g., person re-identification. Using the Euclidean space for matching limits the performance in real-world applications due to the curse of dimensionality, overfitting, and sensitivity to noisy data. We argue that the feature dissimilarity space is more suitable for similarity matching, and propose a dichotomy transformation to project query and reference embeddings into a single embedding in the dissimilarity space. We also advocate for end-to-end training of a backbone and binary classification models for pair-wise matching. As opposed to comparing the distance between queries and reference embeddings, we show the benefits of classifying the single dissimilarity space embedding (as similar or dissimilar), especially when trained end-to-end. We propose a method to train the max-margin classifier together with the backbone feature extractor by applying constraints to the L2 norm of the classifier weights along with the hinge loss. Our extensive experiments on challenging image retrieval datasets and using diverse feature extraction backbones highlight the benefits of similarity matching in the dissimilarity space. In particular, when jointly training the feature extraction backbone and regularised classifier for matching, the dissimilarity space provides a higher level of accuracy.

The rapid development of deep learning has made a great progress in segmentation, one of the fundamental tasks of computer vision. However, the current segmentation algorithms mostly rely on the availability of pixel-level annotations, which are often expensive, tedious, and laborious. To alleviate this burden, the past years have witnessed an increasing attention in building label-efficient, deep-learning-based segmentation algorithms. This paper offers a comprehensive review on label-efficient segmentation methods. To this end, we first develop a taxonomy to organize these methods according to the supervision provided by different types of weak labels (including no supervision, coarse supervision, incomplete supervision and noisy supervision) and supplemented by the types of segmentation problems (including semantic segmentation, instance segmentation and panoptic segmentation). Next, we summarize the existing label-efficient segmentation methods from a unified perspective that discusses an important question: how to bridge the gap between weak supervision and dense prediction -- the current methods are mostly based on heuristic priors, such as cross-pixel similarity, cross-label constraint, cross-view consistency, cross-image relation, etc. Finally, we share our opinions about the future research directions for label-efficient deep segmentation.

The generalization mystery in deep learning is the following: Why do over-parameterized neural networks trained with gradient descent (GD) generalize well on real datasets even though they are capable of fitting random datasets of comparable size? Furthermore, from among all solutions that fit the training data, how does GD find one that generalizes well (when such a well-generalizing solution exists)? We argue that the answer to both questions lies in the interaction of the gradients of different examples during training. Intuitively, if the per-example gradients are well-aligned, that is, if they are coherent, then one may expect GD to be (algorithmically) stable, and hence generalize well. We formalize this argument with an easy to compute and interpretable metric for coherence, and show that the metric takes on very different values on real and random datasets for several common vision networks. The theory also explains a number of other phenomena in deep learning, such as why some examples are reliably learned earlier than others, why early stopping works, and why it is possible to learn from noisy labels. Moreover, since the theory provides a causal explanation of how GD finds a well-generalizing solution when one exists, it motivates a class of simple modifications to GD that attenuate memorization and improve generalization. Generalization in deep learning is an extremely broad phenomenon, and therefore, it requires an equally general explanation. We conclude with a survey of alternative lines of attack on this problem, and argue that the proposed approach is the most viable one on this basis.

Current deep learning research is dominated by benchmark evaluation. A method is regarded as favorable if it empirically performs well on the dedicated test set. This mentality is seamlessly reflected in the resurfacing area of continual learning, where consecutively arriving sets of benchmark data are investigated. The core challenge is framed as protecting previously acquired representations from being catastrophically forgotten due to the iterative parameter updates. However, comparison of individual methods is nevertheless treated in isolation from real world application and typically judged by monitoring accumulated test set performance. The closed world assumption remains predominant. It is assumed that during deployment a model is guaranteed to encounter data that stems from the same distribution as used for training. This poses a massive challenge as neural networks are well known to provide overconfident false predictions on unknown instances and break down in the face of corrupted data. In this work we argue that notable lessons from open set recognition, the identification of statistically deviating data outside of the observed dataset, and the adjacent field of active learning, where data is incrementally queried such that the expected performance gain is maximized, are frequently overlooked in the deep learning era. Based on these forgotten lessons, we propose a consolidated view to bridge continual learning, active learning and open set recognition in deep neural networks. Our results show that this not only benefits each individual paradigm, but highlights the natural synergies in a common framework. We empirically demonstrate improvements when alleviating catastrophic forgetting, querying data in active learning, selecting task orders, while exhibiting robust open world application where previously proposed methods fail.

Deep neural models in recent years have been successful in almost every field, including extremely complex problem statements. However, these models are huge in size, with millions (and even billions) of parameters, thus demanding more heavy computation power and failing to be deployed on edge devices. Besides, the performance boost is highly dependent on redundant labeled data. To achieve faster speeds and to handle the problems caused by the lack of data, knowledge distillation (KD) has been proposed to transfer information learned from one model to another. KD is often characterized by the so-called `Student-Teacher' (S-T) learning framework and has been broadly applied in model compression and knowledge transfer. This paper is about KD and S-T learning, which are being actively studied in recent years. First, we aim to provide explanations of what KD is and how/why it works. Then, we provide a comprehensive survey on the recent progress of KD methods together with S-T frameworks typically for vision tasks. In general, we consider some fundamental questions that have been driving this research area and thoroughly generalize the research progress and technical details. Additionally, we systematically analyze the research status of KD in vision applications. Finally, we discuss the potentials and open challenges of existing methods and prospect the future directions of KD and S-T learning.

The notion of uncertainty is of major importance in machine learning and constitutes a key element of machine learning methodology. In line with the statistical tradition, uncertainty has long been perceived as almost synonymous with standard probability and probabilistic predictions. Yet, due to the steadily increasing relevance of machine learning for practical applications and related issues such as safety requirements, new problems and challenges have recently been identified by machine learning scholars, and these problems may call for new methodological developments. In particular, this includes the importance of distinguishing between (at least) two different types of uncertainty, often refereed to as aleatoric and epistemic. In this paper, we provide an introduction to the topic of uncertainty in machine learning as well as an overview of hitherto attempts at handling uncertainty in general and formalizing this distinction in particular.

Object detection typically assumes that training and test data are drawn from an identical distribution, which, however, does not always hold in practice. Such a distribution mismatch will lead to a significant performance drop. In this work, we aim to improve the cross-domain robustness of object detection. We tackle the domain shift on two levels: 1) the image-level shift, such as image style, illumination, etc, and 2) the instance-level shift, such as object appearance, size, etc. We build our approach based on the recent state-of-the-art Faster R-CNN model, and design two domain adaptation components, on image level and instance level, to reduce the domain discrepancy. The two domain adaptation components are based on H-divergence theory, and are implemented by learning a domain classifier in adversarial training manner. The domain classifiers on different levels are further reinforced with a consistency regularization to learn a domain-invariant region proposal network (RPN) in the Faster R-CNN model. We evaluate our newly proposed approach using multiple datasets including Cityscapes, KITTI, SIM10K, etc. The results demonstrate the effectiveness of our proposed approach for robust object detection in various domain shift scenarios.

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