Machine learning models rely on various assumptions to attain high accuracy. One of the preliminary assumptions of these models is the independent and identical distribution, which suggests that the train and test data are sampled from the same distribution. However, this assumption seldom holds in the real world due to distribution shifts. As a result models that rely on this assumption exhibit poor generalization capabilities. Over the recent years, dedicated efforts have been made to improve the generalization capabilities of these models collectively known as -- \textit{domain generalization methods}. The primary idea behind these methods is to identify stable features or mechanisms that remain invariant across the different distributions. Many generalization approaches employ causal theories to describe invariance since causality and invariance are inextricably intertwined. However, current surveys deal with the causality-aware domain generalization methods on a very high-level. Furthermore, we argue that it is possible to categorize the methods based on how causality is leveraged in that method and in which part of the model pipeline is it used. To this end, we categorize the causal domain generalization methods into three categories, namely, (i) Invariance via Causal Data Augmentation methods which are applied during the data pre-processing stage, (ii) Invariance via Causal representation learning methods that are utilized during the representation learning stage, and (iii) Invariance via Transferring Causal mechanisms methods that are applied during the classification stage of the pipeline. Furthermore, this survey includes in-depth insights into benchmark datasets and code repositories for domain generalization methods. We conclude the survey with insights and discussions on future directions.

Calibration strengthens the trustworthiness of black-box models by producing better accurate confidence estimates on given examples. However, little is known about if model explanations can help confidence calibration. Intuitively, humans look at important features attributions and decide whether the model is trustworthy. Similarly, the explanations can tell us when the model may or may not know. Inspired by this, we propose a method named CME that leverages model explanations to make the model less confident with non-inductive attributions. The idea is that when the model is not highly confident, it is difficult to identify strong indications of any class, and the tokens accordingly do not have high attribution scores for any class and vice versa. We conduct extensive experiments on six datasets with two popular pre-trained language models in the in-domain and out-of-domain settings. The results show that CME improves calibration performance in all settings. The expected calibration errors are further reduced when combined with temperature scaling. Our findings highlight that model explanations can help calibrate posterior estimates.

Symbolic planning and reasoning are powerful tools for robots tackling complex tasks. However, the need to manually design the symbols restrict their applicability, especially for robots that are expected to act in open-ended environments. Therefore symbol formation and rule extraction should be considered part of robot learning, which, when done properly, will offer scalability, flexibility, and robustness. Towards this goal, we propose a novel general method that finds action-grounded, discrete object and effect categories and builds probabilistic rules over them for non-trivial action planning. Our robot interacts with objects using an initial action repertoire that is assumed to be acquired earlier and observes the effects it can create in the environment. To form action-grounded object, effect, and relational categories, we employ a binary bottleneck layer in a predictive, deep encoderdecoder network that takes the image of the scene and the action applied as input, and generates the resulting effects in the scene in pixel coordinates. After learning, the binary latent vector represents action-driven object categories based on the interaction experience of the robot. To distill the knowledge represented by the neural network into rules useful for symbolic reasoning, a decision tree is trained to reproduce its decoder function. Probabilistic rules are extracted from the decision paths of the tree and are represented in the Probabilistic Planning Domain Definition Language (PPDDL), allowing off-the-shelf planners to operate on the knowledge extracted from the sensorimotor experience of the robot. The deployment of the proposed approach for a simulated robotic manipulator enabled the discovery of discrete representations of object properties such as ‘rollable’ and ‘insertable’. In turn, the use of these representations as symbols allowed the generation of effective plans for achieving goals, such as building towers of the desired height, demonstrating the effectiveness of the approach for multi-step object manipulation. Finally, we demonstrate that the system is not only restricted to the robotics domain by assessing its applicability to the MNIST 8-puzzle domain in which learned symbols allow for the generation of plans that move the empty tile into any given position.

Practices in the built environment have become more digitalized with the rapid development of modern design and construction technologies. However, the requirement of practitioners or scholars to gather complicated professional knowledge in the built environment has not been satisfied yet. In this paper, more than 80,000 paper abstracts in the built environment field were obtained to build a knowledge graph, a knowledge base storing entities and their connective relations in a graph-structured data model. To ensure the retrieval accuracy of the entities and relations in the knowledge graph, two well-annotated datasets have been created, containing 2,000 instances and 1,450 instances each in 29 relations for the named entity recognition task and relation extraction task respectively. These two tasks were solved by two BERT-based models trained on the proposed dataset. Both models attained an accuracy above 85% on these two tasks. More than 200,000 high-quality relations and entities were obtained using these models to extract all abstract data. Finally, this knowledge graph is presented as a self-developed visualization system to reveal relations between various entities in the domain.

Deep operator networks (DeepONets) are powerful architectures for fast and accurate emulation of complex dynamics. As their remarkable generalization capabilities are primarily enabled by their projection-based attribute, we investigate connections with low-rank techniques derived from the singular value decomposition (SVD). We demonstrate that some of the concepts behind proper orthogonal decomposition (POD)-neural networks can improve DeepONet's design and training phases. These ideas lead us to a methodology extension that we name SVD-DeepONet. Moreover, through multiple SVD analyses, we find that DeepONet inherits from its projection-based attribute strong inefficiencies in representing dynamics characterized by symmetries. Inspired by the work on shifted-POD, we develop flexDeepONet, an architecture enhancement that relies on a pre-transformation network for generating a moving reference frame and isolating the rigid components of the dynamics. In this way, the physics can be represented on a latent space free from rotations, translations, and stretches, and an accurate projection can be performed to a low-dimensional basis. In addition to flexibility and interpretability, the proposed perspectives increase DeepONet's generalization capabilities and computational efficiencies. For instance, we show flexDeepONet can accurately surrogate the dynamics of 19 variables in a combustion chemistry application by relying on 95% less trainable parameters than the ones of the vanilla architecture. We argue that DeepONet and SVD-based methods can reciprocally benefit from each other. In particular, the flexibility of the former in leveraging multiple data sources and multifidelity knowledge in the form of both unstructured data and physics-informed constraints has the potential to greatly extend the applicability of methodologies such as POD and PCA.

Providing accurate estimated time of package delivery on users' purchasing pages for e-commerce platforms is of great importance to their purchasing decisions and post-purchase experiences. Although this problem shares some common issues with the conventional estimated time of arrival (ETA), it is more challenging with the following aspects: 1) Inductive inference. Models are required to predict ETA for orders with unseen retailers and addresses; 2) High-order interaction of order semantic information. Apart from the spatio-temporal features, the estimated time also varies greatly with other factors, such as the packaging efficiency of retailers, as well as the high-order interaction of these factors. In this paper, we propose an inductive graph transformer (IGT) that leverages raw feature information and structural graph data to estimate package delivery time. Different from previous graph transformer architectures, IGT adopts a decoupled pipeline and trains transformer as a regression function that can capture the multiplex information from both raw feature and dense embeddings encoded by a graph neural network (GNN). In addition, we further simplify the GNN structure by removing its non-linear activation and the learnable linear transformation matrix. The reduced parameter search space and linear information propagation in the simplified GNN enable the IGT to be applied in large-scale industrial scenarios. Experiments on real-world logistics datasets show that our proposed model can significantly outperform the state-of-the-art methods on estimation of delivery time. The source code is available at: https://github.com/enoche/IGT-WSDM23.

Purpose: Hard-to-interpret Black-box Machine Learning (ML) were often used for early Alzheimer's Disease (AD) detection. Methods: To interpret eXtreme Gradient Boosting (XGBoost), Random Forest (RF), and Support Vector Machine (SVM) black-box models a workflow based on Shapley values was developed. All models were trained on the Alzheimer's Disease Neuroimaging Initiative (ADNI) dataset and evaluated for an independent ADNI test set, as well as the external Australian Imaging and Lifestyle flagship study of Ageing (AIBL), and Open Access Series of Imaging Studies (OASIS) datasets. Shapley values were compared to intuitively interpretable Decision Trees (DTs), and Logistic Regression (LR), as well as natural and permutation feature importances. To avoid the reduction of the explanation validity caused by correlated features, forward selection and aspect consolidation were implemented. Results: Some black-box models outperformed DTs and LR. The forward-selected features correspond to brain areas previously associated with AD. Shapley values identified biologically plausible associations with moderate to strong correlations with feature importances. The most important RF features to predict AD conversion were the volume of the amygdalae, and a cognitive test score. Good cognitive test performances and large brain volumes decreased the AD risk. The models trained using cognitive test scores significantly outperformed brain volumetric models ($p<0.05$). Cognitive Normal (CN) vs. AD models were successfully transferred to external datasets. Conclusion: In comparison to previous work, improved performances for ADNI and AIBL were achieved for CN vs. Mild Cognitive Impairment (MCI) classification using brain volumes. The Shapley values and the feature importances showed moderate to strong correlations.

Active learning enables efficient model training by leveraging interactions between machine learning agents and human annotators. We study and propose a novel framework that formulates batch active learning from the sparse approximation's perspective. Our active learning method aims to find an informative subset from the unlabeled data pool such that the corresponding training loss function approximates its full data pool counterpart. We realize the framework as sparsity-constrained discontinuous optimization problems, which explicitly balance uncertainty and representation for large-scale applications and could be solved by greedy or proximal iterative hard thresholding algorithms. The proposed method can adapt to various settings, including both Bayesian and non-Bayesian neural networks. Numerical experiments show that our work achieves competitive performance across different settings with lower computational complexity.

Variational quantum algorithms (VQAs) utilize a hybrid quantum-classical architecture to recast problems of high-dimensional linear algebra as ones of stochastic optimization. Despite the promise of leveraging near- to intermediate-term quantum resources to accelerate this task, the computational advantage of VQAs over wholly classical algorithms has not been firmly established. For instance, while the variational quantum eigensolver (VQE) has been developed to approximate low-lying eigenmodes of high-dimensional sparse linear operators, analogous classical optimization algorithms exist in the variational Monte Carlo (VMC) literature, utilizing neural networks in place of quantum circuits to represent quantum states. In this paper we ask if classical stochastic optimization algorithms can be constructed paralleling other VQAs, focusing on the example of the variational quantum linear solver (VQLS). We find that such a construction can be applied to the VQLS, yielding a paradigm that could theoretically extend to other VQAs of similar form.

Learning curves provide insight into the dependence of a learner's generalization performance on the training set size. This important tool can be used for model selection, to predict the effect of more training data, and to reduce the computational complexity of model training and hyperparameter tuning. This review recounts the origins of the term, provides a formal definition of the learning curve, and briefly covers basics such as its estimation. Our main contribution is a comprehensive overview of the literature regarding the shape of learning curves. We discuss empirical and theoretical evidence that supports well-behaved curves that often have the shape of a power law or an exponential. We consider the learning curves of Gaussian processes, the complex shapes they can display, and the factors influencing them. We draw specific attention to examples of learning curves that are ill-behaved, showing worse learning performance with more training data. To wrap up, we point out various open problems that warrant deeper empirical and theoretical investigation. All in all, our review underscores that learning curves are surprisingly diverse and no universal model can be identified.