We present consistent algorithms for multiclass learning with complex performance metrics and constraints, where the objective and constraints are defined by arbitrary functions of the confusion matrix. This setting includes many common performance metrics such as the multiclass G-mean and micro F1-measure, and constraints such as those on the classifier's precision and recall and more recent measures of fairness discrepancy. We give a general framework for designing consistent algorithms for such complex design goals by viewing the learning problem as an optimization problem over the set of feasible confusion matrices. We provide multiple instantiations of our framework under different assumptions on the performance metrics and constraints, and in each case show rates of convergence to the optimal (feasible) classifier (and thus asymptotic consistency). Experiments on a variety of multiclass classification tasks and fairness-constrained problems show that our algorithms compare favorably to the state-of-the-art baselines.

Graph anomaly detection in this paper aims to distinguish abnormal nodes that behave differently from the benign ones accounting for the majority of graph-structured instances. Receiving increasing attention from both academia and industry, yet existing research on this task still suffers from two critical issues when learning informative anomalous behavior from graph data. For one thing, anomalies are usually hard to capture because of their subtle abnormal behavior and the shortage of background knowledge about them, which causes severe anomalous sample scarcity. Meanwhile, the overwhelming majority of objects in real-world graphs are normal, bringing the class imbalance problem as well. To bridge the gaps, this paper devises a novel Data Augmentation-based Graph Anomaly Detection (DAGAD) framework for attributed graphs, equipped with three specially designed modules: 1) an information fusion module employing graph neural network encoders to learn representations, 2) a graph data augmentation module that fertilizes the training set with generated samples, and 3) an imbalance-tailored learning module to discriminate the distributions of the minority (anomalous) and majority (normal) classes. A series of experiments on three datasets prove that DAGAD outperforms ten state-of-the-art baseline detectors concerning various mostly-used metrics, together with an extensive ablation study validating the strength of our proposed modules.

Machine learning (ML) formalizes the problem of getting computers to learn from experience as optimization of performance according to some metric(s) on a set of data examples. This is in contrast to requiring behaviour specified in advance (e.g. by hard-coded rules). Formalization of this problem has enabled great progress in many applications with large real-world impact, including translation, speech recognition, self-driving cars, and drug discovery. But practical instantiations of this formalism make many assumptions - for example, that data are i.i.d.: independent and identically distributed - whose soundness is seldom investigated. And in making great progress in such a short time, the field has developed many norms and ad-hoc standards, focused on a relatively small range of problem settings. As applications of ML, particularly in artificial intelligence (AI) systems, become more pervasive in the real world, we need to critically examine these assumptions, norms, and problem settings, as well as the methods that have become de-facto standards. There is much we still do not understand about how and why deep networks trained with stochastic gradient descent are able to generalize as well as they do, why they fail when they do, and how they will perform on out-of-distribution data. In this thesis I cover some of my work towards better understanding deep net generalization, identify several ways assumptions and problem settings fail to generalize to the real world, and propose ways to address those failures in practice.

Existing vision-text contrastive learning like CLIP aims to match the paired image and caption embeddings while pushing others apart, which improves representation transferability and supports zero-shot prediction. However, medical image-text datasets are orders of magnitude below the general images and captions from the internet. Moreover, previous methods encounter many false negatives, i.e., images and reports from separate patients probably carry the same semantics but are wrongly treated as negatives. In this paper, we decouple images and texts for multimodal contrastive learning thus scaling the usable training data in a combinatorial magnitude with low cost. We also propose to replace the InfoNCE loss with semantic matching loss based on medical knowledge to eliminate false negatives in contrastive learning. We prove that MedCLIP is a simple yet effective framework: it outperforms state-of-the-art methods on zero-shot prediction, supervised classification, and image-text retrieval. Surprisingly, we observe that with only 20K pre-training data, MedCLIP wins over the state-of-the-art method (using around 200K data). Our code is available at https://github.com/RyanWangZf/MedCLIP.

Out-of-distribution (OOD) detection, i.e., finding test samples derived from a different distribution than the training set, as well as reasoning about such samples (OOD reasoning), are necessary to ensure the safety of results generated by machine learning models. Recently there have been promising results for OOD detection in the latent space of variational autoencoders (VAEs). However, without disentanglement, VAEs cannot perform OOD reasoning. Disentanglement ensures a one- to-many mapping between generative factors of OOD (e.g., rain in image data) and the latent variables to which they are encoded. Although previous literature has focused on weakly-supervised disentanglement on simple datasets with known and independent generative factors. In practice, achieving full disentanglement through weak supervision is impossible for complex datasets, such as Carla, with unknown and abstract generative factors. As a result, we propose an OOD reasoning framework that learns a partially disentangled VAE to reason about complex datasets. Our framework consists of three steps: partitioning data based on observed generative factors, training a VAE as a logic tensor network that satisfies disentanglement rules, and run-time OOD reasoning. We evaluate our approach on the Carla dataset and compare the results against three state-of-the-art methods. We found that our framework outperformed these methods in terms of disentanglement and end-to-end OOD reasoning.

Open-Set Classification (OSC) intends to adapt closed-set classification models to real-world scenarios, where the classifier must correctly label samples of known classes while rejecting previously unseen unknown samples. Only recently, research started to investigate on algorithms that are able to handle these unknown samples correctly. Some of these approaches address OSC by including into the training set negative samples that a classifier learns to reject, expecting that these data increase the robustness of the classifier on unknown classes. Most of these approaches are evaluated on small-scale and low-resolution image datasets like MNIST, SVHN or CIFAR, which makes it difficult to assess their applicability to the real world, and to compare them among each other. We propose three open-set protocols that provide rich datasets of natural images with different levels of similarity between known and unknown classes. The protocols consist of subsets of ImageNet classes selected to provide training and testing data closer to real-world scenarios. Additionally, we propose a new validation metric that can be employed to assess whether the training of deep learning models addresses both the classification of known samples and the rejection of unknown samples. We use the protocols to compare the performance of two baseline open-set algorithms to the standard SoftMax baseline and find that the algorithms work well on negative samples that have been seen during training, and partially on out-of-distribution detection tasks, but drop performance in the presence of samples from previously unseen unknown classes.

When a dynamical system can be modeled as a sequence of observations, Granger causality is a powerful approach for detecting predictive interactions between its variables. However, traditional Granger causal inference has limited utility in domains where the dynamics need to be represented as directed acyclic graphs (DAGs) rather than as a linear sequence, such as with cell differentiation trajectories. Here, we present GrID-Net, a framework based on graph neural networks with lagged message passing for Granger causal inference on DAG-structured systems. Our motivating application is the analysis of single-cell multimodal data to identify genomic loci that mediate the regulation of specific genes. To our knowledge, GrID-Net is the first single-cell analysis tool that accounts for the temporal lag between a genomic locus becoming accessible and its downstream effect on a target gene's expression. We applied GrID-Net on multimodal single-cell assays that profile chromatin accessibility (ATAC-seq) and gene expression (RNA-seq) in the same cell and show that it dramatically outperforms existing methods for inferring regulatory locus-gene links, achieving up to 71% greater agreement with independent population genetics-based estimates. By extending Granger causality to DAG-structured dynamical systems, our work unlocks new domains for causal analyses and, more specifically, opens a path towards elucidating gene regulatory interactions relevant to cellular differentiation and complex human diseases at unprecedented scale and resolution.

Industrial defect detection is commonly addressed with anomaly detection (AD) methods where no or only incomplete data of potentially occurring defects is available. This work discovers previously unknown problems of student-teacher approaches for AD and proposes a solution, where two neural networks are trained to produce the same output for the defect-free training examples. The core assumption of student-teacher networks is that the distance between the outputs of both networks is larger for anomalies since they are absent in training. However, previous methods suffer from the similarity of student and teacher architecture, such that the distance is undesirably small for anomalies. For this reason, we propose asymmetric student-teacher networks (AST). We train a normalizing flow for density estimation as a teacher and a conventional feed-forward network as a student to trigger large distances for anomalies: The bijectivity of the normalizing flow enforces a divergence of teacher outputs for anomalies compared to normal data. Outside the training distribution the student cannot imitate this divergence due to its fundamentally different architecture. Our AST network compensates for wrongly estimated likelihoods by a normalizing flow, which was alternatively used for anomaly detection in previous work. We show that our method produces state-of-the-art results on the two currently most relevant defect detection datasets MVTec AD and MVTec 3D-AD regarding image-level anomaly detection on RGB and 3D data.

Extreme multi-label classification (XMC), or extreme multi-label learning, aims to find the relevant labels for a data input from an enormous label space. With increasingly growing information in the era of big data, XMC has become more and more important, and has been widely applied to various real-world applications, such as advertising [37], product search [9], and document retrieval [6]. However, for domains with potential high risks from mistakes like public health and medicine, it is crucial to model the predictive uncertainty for their downstream XMC applications like food classification [54] and medical diagnosis [2]. In particular, an input sometimes could have only few or even no matches in the label space, so the outputs could be noisy without uncertainty quantification. It is also insufficient to only model uncertainty for the entire input since XMC models could have different confidence for each label among the whole enormous space. To estimate predictive uncertainty, Bayesian and probabilistic models [20] are inherently applicable because variance can intrinsically be viewed as an uncertainty measurement. However, although Bayesian approaches are mathematically grounded to model uncertainty, their computational costs are usually exorbitant for large-scale data. To address this issue, the most popular solution is to approximate Bayesian inference by sampling models as an ensemble [17].

This paper addresses the problem of mobile robot manipulation using object detection. Our approach uses detection and control as complimentary functions that learn from real-world interactions. We develop an end-to-end manipulation method based solely on detection and introduce Task-focused Few-shot Object Detection (TFOD) to learn new objects and settings. Our robot collects its own training data and automatically determines when to retrain detection to improve performance across various subtasks (e.g., grasping). Notably, detection training is low-cost, and our robot learns to manipulate new objects using as few as four clicks of annotation. In physical experiments, our robot learns visual control from a single click of annotation and a novel update formulation, manipulates new objects in clutter and other mobile settings, and achieves state-of-the-art results on an existing visual servo control and depth estimation benchmark. Finally, we develop a TFOD Benchmark to support future object detection research for robotics: https://github.com/griffbr/tfod.