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Graph Neural Network (GNN) has demonstrated extraordinary performance in classifying graph properties. However, due to the selection bias of training and testing data (e.g., training on small graphs and testing on large graphs, or training on dense graphs and testing on sparse graphs), distribution deviation is widespread. More importantly, we often observe \emph{hybrid structure distribution shift} of both scale and density, despite of one-sided biased data partition. The spurious correlations over hybrid distribution deviation degrade the performance of previous GNN methods and show large instability among different datasets. To alleviate this problem, we propose \texttt{OOD-GMixup} to jointly manipulate the training distribution with \emph{controllable data augmentation} in metric space. Specifically, we first extract the graph rationales to eliminate the spurious correlations due to irrelevant information. Secondly, we generate virtual samples with perturbation on graph rationale representation domain to obtain potential OOD training samples. Finally, we propose OOD calibration to measure the distribution deviation of virtual samples by leveraging Extreme Value Theory, and further actively control the training distribution by emphasizing the impact of virtual OOD samples. Extensive studies on several real-world datasets on graph classification demonstrate the superiority of our proposed method over state-of-the-art baselines.

We propose a supervised principal component regression method for relating functional responses with high dimensional predictors. Unlike the conventional principal component analysis, the proposed method builds on a newly defined expected integrated residual sum of squares, which directly makes use of the association between the functional response and the predictors. Minimizing the integrated residual sum of squares gives the supervised principal components, which is equivalent to solving a sequence of nonconvex generalized Rayleigh quotient optimization problems. We reformulate the nonconvex optimization problems into a simultaneous linear regression with a sparse penalty to deal with high dimensional predictors. Theoretically, we show that the reformulated regression problem can recover the same supervised principal subspace under certain conditions. Statistically, we establish non-asymptotic error bounds for the proposed estimators when the covariate covariance is bandable. We demonstrate the advantages of the proposed method through numerical experiments and an application to the Human Connectome Project fMRI data.

We consider the problem of learning the best possible policy from a fixed dataset, known as offline Reinforcement Learning (RL). A common taxonomy of existing offline RL works is policy regularization, which typically constrains the learned policy by distribution or support of the behavior policy. However, distribution and support constraints are overly conservative since they both force the policy to choose similar actions as the behavior policy when considering particular states. It will limit the learned policy's performance, especially when the behavior policy is sub-optimal. In this paper, we find that regularizing the policy towards the nearest state-action pair can be more effective and thus propose Policy Regularization with Dataset Constraint (PRDC). When updating the policy in a given state, PRDC searches the entire dataset for the nearest state-action sample and then restricts the policy with the action of this sample. Unlike previous works, PRDC can guide the policy with proper behaviors from the dataset, allowing it to choose actions that do not appear in the dataset along with the given state. It is a softer constraint but still keeps enough conservatism from out-of-distribution actions. Empirical evidence and theoretical analysis show that PRDC can alleviate offline RL's fundamentally challenging value overestimation issue with a bounded performance gap. Moreover, on a set of locomotion and navigation tasks, PRDC achieves state-of-the-art performance compared with existing methods. Code is available at //github.com/LAMDA-RL/PRDC

This research introduces the Deep Operator Network (DeepONet) as a robust surrogate modeling method within the context of digital twin (DT) systems for nuclear engineering. With the increasing importance of nuclear energy as a carbon-neutral solution, adopting DT technology has become crucial to enhancing operational efficiencies, safety, and predictive capabilities in nuclear engineering applications. DeepONet exhibits remarkable prediction accuracy, outperforming traditional ML methods. Through extensive benchmarking and evaluation, this study showcases the scalability and computational efficiency of DeepONet in solving a challenging particle transport problem. By taking functions as input data and constructing the operator $G$ from training data, DeepONet can handle diverse and complex scenarios effectively. However, the application of DeepONet also reveals challenges related to optimal sensor placement and model evaluation, critical aspects of real-world implementation. Addressing these challenges will further enhance the method's practicality and reliability. Overall, DeepONet presents a promising and transformative tool for nuclear engineering research and applications. Its accurate prediction and computational efficiency capabilities can revolutionize DT systems, advancing nuclear engineering research. This study marks an important step towards harnessing the power of surrogate modeling techniques in critical engineering domains.

Electronic exams (e-exams) have the potential to substantially reduce the effort required for conducting an exam through automation. Yet, care must be taken to sacrifice neither task complexity nor constructive alignment nor grading fairness in favor of automation. To advance automation in the design and fair grading of (functional programming) e-exams, we introduce the following: A novel algorithm to check Proof Puzzles based on finding correct sequences of proof lines that improves fairness compared to an existing, edit distance based algorithm; an open-source static analysis tool to check source code for task relevant features by traversing the abstract syntax tree; a higher-level language and open-source tool to specify regular expressions that makes creating complex regular expressions less error-prone. Our findings are embedded in a complete experience report on transforming a paper exam to an e-exam. We evaluated the resulting e-exam by analyzing the degree of automation in the grading process, asking students for their opinion, and critically reviewing our own experiences. Almost all tasks can be graded automatically at least in part (correct solutions can almost always be detected as such), the students agree that an e-exam is a fitting examination format for the course but are split on how well they can express their thoughts compared to a paper exam, and examiners enjoy a more time-efficient grading process while the point distribution in the exam results was almost exactly the same compared to a paper exam.

Graph Neural Networks (GNNs) have received considerable attention on graph-structured data learning for a wide variety of tasks. The well-designed propagation mechanism which has been demonstrated effective is the most fundamental part of GNNs. Although most of GNNs basically follow a message passing manner, litter effort has been made to discover and analyze their essential relations. In this paper, we establish a surprising connection between different propagation mechanisms with a unified optimization problem, showing that despite the proliferation of various GNNs, in fact, their proposed propagation mechanisms are the optimal solution optimizing a feature fitting function over a wide class of graph kernels with a graph regularization term. Our proposed unified optimization framework, summarizing the commonalities between several of the most representative GNNs, not only provides a macroscopic view on surveying the relations between different GNNs, but also further opens up new opportunities for flexibly designing new GNNs. With the proposed framework, we discover that existing works usually utilize naive graph convolutional kernels for feature fitting function, and we further develop two novel objective functions considering adjustable graph kernels showing low-pass or high-pass filtering capabilities respectively. Moreover, we provide the convergence proofs and expressive power comparisons for the proposed models. Extensive experiments on benchmark datasets clearly show that the proposed GNNs not only outperform the state-of-the-art methods but also have good ability to alleviate over-smoothing, and further verify the feasibility for designing GNNs with our unified optimization framework.

Translational distance-based knowledge graph embedding has shown progressive improvements on the link prediction task, from TransE to the latest state-of-the-art RotatE. However, N-1, 1-N and N-N predictions still remain challenging. In this work, we propose a novel translational distance-based approach for knowledge graph link prediction. The proposed method includes two-folds, first we extend the RotatE from 2D complex domain to high dimension space with orthogonal transforms to model relations for better modeling capacity. Second, the graph context is explicitly modeled via two directed context representations. These context representations are used as part of the distance scoring function to measure the plausibility of the triples during training and inference. The proposed approach effectively improves prediction accuracy on the difficult N-1, 1-N and N-N cases for knowledge graph link prediction task. The experimental results show that it achieves better performance on two benchmark data sets compared to the baseline RotatE, especially on data set (FB15k-237) with many high in-degree connection nodes.

Automatic KB completion for commonsense knowledge graphs (e.g., ATOMIC and ConceptNet) poses unique challenges compared to the much studied conventional knowledge bases (e.g., Freebase). Commonsense knowledge graphs use free-form text to represent nodes, resulting in orders of magnitude more nodes compared to conventional KBs (18x more nodes in ATOMIC compared to Freebase (FB15K-237)). Importantly, this implies significantly sparser graph structures - a major challenge for existing KB completion methods that assume densely connected graphs over a relatively smaller set of nodes. In this paper, we present novel KB completion models that can address these challenges by exploiting the structural and semantic context of nodes. Specifically, we investigate two key ideas: (1) learning from local graph structure, using graph convolutional networks and automatic graph densification and (2) transfer learning from pre-trained language models to knowledge graphs for enhanced contextual representation of knowledge. We describe our method to incorporate information from both these sources in a joint model and provide the first empirical results for KB completion on ATOMIC and evaluation with ranking metrics on ConceptNet. Our results demonstrate the effectiveness of language model representations in boosting link prediction performance and the advantages of learning from local graph structure (+1.5 points in MRR for ConceptNet) when training on subgraphs for computational efficiency. Further analysis on model predictions shines light on the types of commonsense knowledge that language models capture well.

Incompleteness is a common problem for existing knowledge graphs (KGs), and the completion of KG which aims to predict links between entities is challenging. Most existing KG completion methods only consider the direct relation between nodes and ignore the relation paths which contain useful information for link prediction. Recently, a few methods take relation paths into consideration but pay less attention to the order of relations in paths which is important for reasoning. In addition, these path-based models always ignore nonlinear contributions of path features for link prediction. To solve these problems, we propose a novel KG completion method named OPTransE. Instead of embedding both entities of a relation into the same latent space as in previous methods, we project the head entity and the tail entity of each relation into different spaces to guarantee the order of relations in the path. Meanwhile, we adopt a pooling strategy to extract nonlinear and complex features of different paths to further improve the performance of link prediction. Experimental results on two benchmark datasets show that the proposed model OPTransE performs better than state-of-the-art methods.

Pre-trained deep neural network language models such as ELMo, GPT, BERT and XLNet have recently achieved state-of-the-art performance on a variety of language understanding tasks. However, their size makes them impractical for a number of scenarios, especially on mobile and edge devices. In particular, the input word embedding matrix accounts for a significant proportion of the model's memory footprint, due to the large input vocabulary and embedding dimensions. Knowledge distillation techniques have had success at compressing large neural network models, but they are ineffective at yielding student models with vocabularies different from the original teacher models. We introduce a novel knowledge distillation technique for training a student model with a significantly smaller vocabulary as well as lower embedding and hidden state dimensions. Specifically, we employ a dual-training mechanism that trains the teacher and student models simultaneously to obtain optimal word embeddings for the student vocabulary. We combine this approach with learning shared projection matrices that transfer layer-wise knowledge from the teacher model to the student model. Our method is able to compress the BERT_BASE model by more than 60x, with only a minor drop in downstream task metrics, resulting in a language model with a footprint of under 7MB. Experimental results also demonstrate higher compression efficiency and accuracy when compared with other state-of-the-art compression techniques.