The design of interpretable deep learning models working in relational domains poses an open challenge: interpretable deep learning methods, such as Concept Bottleneck Models (CBMs), are not designed to solve relational problems, while relational deep learning models, such as Graph Neural Networks (GNNs), are not as interpretable as CBMs. To overcome these limitations, we propose Relational Concept Bottleneck Models (R-CBMs), a family of relational deep learning methods providing interpretable task predictions. As special cases, we show that R-CBMs are capable of both representing standard CBMs and message passing GNNs. To evaluate the effectiveness and versatility of these models, we designed a class of experimental problems, ranging from image classification to link prediction in knowledge graphs. In particular we show that R-CBMs (i) match generalization performance of existing relational black-boxes, (ii) support the generation of quantified concept-based explanations, (iii) effectively respond to test-time interventions, and (iv) withstand demanding settings including out-of-distribution scenarios, limited training data regimes, and scarce concept supervisions.

Deep learning has achieved tremendous success. However, unlike SVMs, which provide direct decision criteria and can be trained with a small dataset, it still has significant weaknesses due to its requirement for massive datasets during training and the black-box characteristics on decision criteria.

Modern machine learning heavily depends on the effectiveness of optimization techniques. While deep learning models have achieved remarkable empirical results in training, their theoretical underpinnings remain somewhat elusive. Ensuring the convergence of optimization methods requires imposing specific structures on the objective function which often do not hold in practice. One prominent example is the widely recognized Polyak-Lojasiewicz (PL) inequality, which has garnered considerable attention in recent years. However, validating such assumptions for deep neural networks entails substantial and often impractical levels of over-parametrization. In order to address this limitation, we propose a novel class of functions that can characterize the loss landscape of modern deep models without requiring extensive over-parametrization and can also include saddle points. Crucially, we prove that gradient-based optimizers possess theoretical guarantees of convergence under this assumption.

Bayesian Neural Networks (BNNs) provide a probabilistic interpretation for deep learning models by imposing a prior distribution over model parameters and inferring a posterior distribution based on observed data. The model sampled from the posterior distribution can be used for providing ensemble predictions and quantifying prediction uncertainty. It is well-known that deep learning models with lower sharpness have better generalization ability. However, existing posterior inferences are not aware of sharpness/flatness in terms of formulation, possibly leading to high sharpness for the models sampled from them. In this paper, we develop theories, the Bayesian setting, and the variational inference approach for the sharpness-aware posterior. Specifically, the models sampled from our sharpness-aware posterior, and the optimal approximate posterior estimating this sharpness-aware posterior, have better flatness, hence possibly possessing higher generalization ability. We conduct experiments by leveraging the sharpness-aware posterior with state-of-the-art Bayesian Neural Networks, showing that the flat-seeking counterparts outperform their baselines in all metrics of interest.

It is often said that a deep learning model is ``invariant'' to some specific type of transformation. However, what is meant by this statement strongly depends on the context in which it is made. In this paper we explore the nature of invariance and equivariance of deep learning models with the goal of better understanding the ways that they actually capture these concepts on a formal level. We introduce a family of invariance and equivariance metrics that allow us to quantify these properties in a way that disentangles them from other metrics such as loss or accuracy. We use our metrics to better understand the two most popular methods used to build invariance into networks, data augmentation and equivariant layers. We draw a range of conclusions about invariance and equivariance in deep learning models, ranging from whether initializing a model with pretrained weights has an effect on a trained model's invariance, to the extent to which invariance learned via training can generalize to out-of-distribution data.

Deep learning models have been found with a tendency of relying on shortcuts, i.e., decision rules that perform well on standard benchmarks but fail when transferred to more challenging testing conditions. Such reliance may hinder deep learning models from learning other task-related features and seriously affect their performance and robustness. Although recent studies have shown some characteristics of shortcuts, there are few investigations on how to help the deep learning models to solve shortcut problems. This paper proposes a framework to address this issue by setting up roadblocks on shortcuts. Specifically, roadblocks are placed when the model is urged to learn to complete a gently modified task to ensure that the learned knowledge, including shortcuts, is insufficient the complete the task. Therefore, the model trained on the modified task will no longer over-rely on shortcuts. Extensive experiments demonstrate that the proposed framework significantly improves the training of networks on both synthetic and real-world datasets in terms of both classification accuracy and feature diversity. Moreover, the visualization results show that the mechanism behind the proposed our method is consistent with our expectations. In summary, our approach can effectively disable the shortcuts and thus learn more robust features.

The ever-increasing computational complexity of deep learning models makes their training and deployment difficult on various cloud and edge platforms. Replacing floating-point arithmetic with low-bit integer arithmetic is a promising approach to save energy, memory footprint, and latency of deep learning models. As such, quantization has attracted the attention of researchers in recent years. However, using integer numbers to form a fully functional integer training pipeline including forward pass, back-propagation, and stochastic gradient descent is not studied in detail. Our empirical and mathematical results reveal that integer arithmetic seems to be enough to train deep learning models. Unlike recent proposals, instead of quantization, we directly switch the number representation of computations. Our novel training method forms a fully integer training pipeline that does not change the trajectory of the loss and accuracy compared to floating-point, nor does it need any special hyper-parameter tuning, distribution adjustment, or gradient clipping. Our experimental results show that our proposed method is effective in a wide variety of tasks such as classification (including vision transformers), object detection, and semantic segmentation.

Although deep learning models have driven state-of-the-art performance on a wide array of tasks, they are prone to spurious correlations that should not be learned as predictive clues. To mitigate this problem, we propose a causality-based training framework to reduce the spurious correlations caused by observed confounders. We give theoretical analysis on the underlying general Structural Causal Model (SCM) and propose to perform Maximum Likelihood Estimation (MLE) on the interventional distribution instead of the observational distribution, namely Counterfactual Maximum Likelihood Estimation (CMLE). As the interventional distribution, in general, is hidden from the observational data, we then derive two different upper bounds of the expected negative log-likelihood and propose two general algorithms, Implicit CMLE and Explicit CMLE, for causal predictions of deep learning models using observational data. We conduct experiments on both simulated data and two real-world tasks: Natural Language Inference (NLI) and Image Captioning. The results show that CMLE methods outperform the regular MLE method in terms of out-of-domain generalization performance and reducing spurious correlations, while maintaining comparable performance on the regular evaluations.

Active learning theories and methods have been extensively studied in classical statistical learning settings. However, deep active learning, i.e., active learning with deep learning models, is usually based on empirical criteria without solid theoretical justification, thus suffering from heavy doubts when some of those fail to provide benefits in applications. In this paper, by exploring the connection between the generalization performance and the training dynamics, we propose a theory-driven deep active learning method (dynamicAL) which selects samples to maximize training dynamics. In particular, we prove that the convergence speed of training and the generalization performance is positively correlated under the ultra-wide condition and show that maximizing the training dynamics leads to a better generalization performance. Furthermore, to scale up to large deep neural networks and data sets, we introduce two relaxations for the subset selection problem and reduce the time complexity from polynomial to constant. Empirical results show that dynamicAL not only outperforms the other baselines consistently but also scales well on large deep learning models. We hope our work inspires more attempts in bridging the theoretical findings of deep networks and practical impacts in deep active learning applications.