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Graph neural networks (GNNs) have shown impressive performance in recommender systems, particularly in collaborative filtering (CF). The key lies in aggregating neighborhood information on a user-item interaction graph to enhance user/item representations. However, we have discovered that this aggregation mechanism comes with a drawback, which amplifies biases present in the interaction graph. For instance, a user's interactions with items can be driven by both unbiased true interest and various biased factors like item popularity or exposure. However, the current aggregation approach combines all information, both biased and unbiased, leading to biased representation learning. Consequently, graph-based recommenders can learn distorted views of users/items, hindering the modeling of their true preferences and generalizations. To address this issue, we introduce a novel framework called Adversarial Graph Dropout (AdvDrop). It differentiates between unbiased and biased interactions, enabling unbiased representation learning. For each user/item, AdvDrop employs adversarial learning to split the neighborhood into two views: one with bias-mitigated interactions and the other with bias-aware interactions. After view-specific aggregation, AdvDrop ensures that the bias-mitigated and bias-aware representations remain invariant, shielding them from the influence of bias. We validate AdvDrop's effectiveness on five public datasets that cover both general and specific biases, demonstrating significant improvements. Furthermore, our method exhibits meaningful separation of subgraphs and achieves unbiased representations for graph-based CF models, as revealed by in-depth analysis. Our code is publicly available at //github.com/Arthurma71/AdvDrop.

Simulating the mechanical response of advanced materials can be done more accurately using concurrent multiscale models than with single-scale simulations. However, the computational costs stand in the way of the practical application of this approach. The costs originate from microscale Finite Element (FE) models that must be solved at every macroscopic integration point. A plethora of surrogate modeling strategies attempt to alleviate this cost by learning to predict macroscopic stresses from macroscopic strains, completely replacing the microscale models. In this work, we introduce an alternative surrogate modeling strategy that allows for keeping the multiscale nature of the problem, allowing it to be used interchangeably with an FE solver for any time step. Our surrogate provides all microscopic quantities, which are then homogenized to obtain macroscopic quantities of interest. We achieve this for an elasto-plastic material by predicting full-field microscopic strains using a graph neural network (GNN) while retaining the microscopic constitutive material model to obtain the stresses. This hybrid data-physics graph-based approach avoids the high dimensionality originating from predicting full-field responses while allowing non-locality to arise. By training the GNN on a variety of meshes, it learns to generalize to unseen meshes, allowing a single model to be used for a range of microstructures. The embedded microscopic constitutive model in the GNN implicitly tracks history-dependent variables and leads to improved accuracy. We demonstrate for several challenging scenarios that the surrogate can predict complex macroscopic stress-strain paths. As the computation time of our method scales favorably with the number of elements in the microstructure compared to the FE method, our method can significantly accelerate FE2 simulations.

Neurosymbolic AI is a growing field of research aiming to combine neural networks learning capabilities with the reasoning abilities of symbolic systems. This hybridization can take many shapes. In this paper, we propose a new formalism for supervised multi-label classification with propositional background knowledge. We introduce a new neurosymbolic technique called semantic conditioning at inference, which only constrains the system during inference while leaving the training unaffected. We discuss its theoritical and practical advantages over two other popular neurosymbolic techniques: semantic conditioning and semantic regularization. We develop a new multi-scale methodology to evaluate how the benefits of a neurosymbolic technique evolve with the scale of the network. We then evaluate experimentally and compare the benefits of all three techniques across model scales on several datasets. Our results demonstrate that semantic conditioning at inference can be used to build more accurate neural-based systems with fewer resources while guaranteeing the semantic consistency of outputs.

With the capacity to capture high-order collaborative signals, Graph Neural Networks (GNNs) have emerged as powerful methods in Recommender Systems (RS). However, their efficacy often hinges on the assumption that training and testing data share the same distribution (a.k.a. IID assumption), and exhibits significant declines under distribution shifts. Distribution shifts commonly arises in RS, often attributed to the dynamic nature of user preferences or ubiquitous biases during data collection in RS. Despite its significance, researches on GNN-based recommendation against distribution shift are still sparse. To bridge this gap, we propose Distributionally Robust GNN (DR-GNN) that incorporates Distributional Robust Optimization (DRO) into the GNN-based recommendation. DR-GNN addresses two core challenges: 1) To enable DRO to cater to graph data intertwined with GNN, we reinterpret GNN as a graph smoothing regularizer, thereby facilitating the nuanced application of DRO; 2) Given the typically sparse nature of recommendation data, which might impede robust optimization, we introduce slight perturbations in the training distribution to expand its support. Notably, while DR-GNN involves complex optimization, it can be implemented easily and efficiently. Our extensive experiments validate the effectiveness of DR-GNN against three typical distribution shifts. The code is available at //github.com/WANGBohaO-jpg/DR-GNN .

Recently, graph neural networks have been gaining a lot of attention to simulate dynamical systems due to their inductive nature leading to zero-shot generalizability. Similarly, physics-informed inductive biases in deep-learning frameworks have been shown to give superior performance in learning the dynamics of physical systems. There is a growing volume of literature that attempts to combine these two approaches. Here, we evaluate the performance of thirteen different graph neural networks, namely, Hamiltonian and Lagrangian graph neural networks, graph neural ODE, and their variants with explicit constraints and different architectures. We briefly explain the theoretical formulation highlighting the similarities and differences in the inductive biases and graph architecture of these systems. We evaluate these models on spring, pendulum, gravitational, and 3D deformable solid systems to compare the performance in terms of rollout error, conserved quantities such as energy and momentum, and generalizability to unseen system sizes. Our study demonstrates that GNNs with additional inductive biases, such as explicit constraints and decoupling of kinetic and potential energies, exhibit significantly enhanced performance. Further, all the physics-informed GNNs exhibit zero-shot generalizability to system sizes an order of magnitude larger than the training system, thus providing a promising route to simulate large-scale realistic systems.

Unsupervised domain adaptation has recently emerged as an effective paradigm for generalizing deep neural networks to new target domains. However, there is still enormous potential to be tapped to reach the fully supervised performance. In this paper, we present a novel active learning strategy to assist knowledge transfer in the target domain, dubbed active domain adaptation. We start from an observation that energy-based models exhibit free energy biases when training (source) and test (target) data come from different distributions. Inspired by this inherent mechanism, we empirically reveal that a simple yet efficient energy-based sampling strategy sheds light on selecting the most valuable target samples than existing approaches requiring particular architectures or computation of the distances. Our algorithm, Energy-based Active Domain Adaptation (EADA), queries groups of targe data that incorporate both domain characteristic and instance uncertainty into every selection round. Meanwhile, by aligning the free energy of target data compact around the source domain via a regularization term, domain gap can be implicitly diminished. Through extensive experiments, we show that EADA surpasses state-of-the-art methods on well-known challenging benchmarks with substantial improvements, making it a useful option in the open world. Code is available at //github.com/BIT-DA/EADA.

Most existing knowledge graphs suffer from incompleteness, which can be alleviated by inferring missing links based on known facts. One popular way to accomplish this is to generate low-dimensional embeddings of entities and relations, and use these to make inferences. ConvE, a recently proposed approach, applies convolutional filters on 2D reshapings of entity and relation embeddings in order to capture rich interactions between their components. However, the number of interactions that ConvE can capture is limited. In this paper, we analyze how increasing the number of these interactions affects link prediction performance, and utilize our observations to propose InteractE. InteractE is based on three key ideas -- feature permutation, a novel feature reshaping, and circular convolution. Through extensive experiments, we find that InteractE outperforms state-of-the-art convolutional link prediction baselines on FB15k-237. Further, InteractE achieves an MRR score that is 9%, 7.5%, and 23% better than ConvE on the FB15k-237, WN18RR and YAGO3-10 datasets respectively. The results validate our central hypothesis -- that increasing feature interaction is beneficial to link prediction performance. We make the source code of InteractE available to encourage reproducible research.

The recent proliferation of knowledge graphs (KGs) coupled with incomplete or partial information, in the form of missing relations (links) between entities, has fueled a lot of research on knowledge base completion (also known as relation prediction). Several recent works suggest that convolutional neural network (CNN) based models generate richer and more expressive feature embeddings and hence also perform well on relation prediction. However, we observe that these KG embeddings treat triples independently and thus fail to cover the complex and hidden information that is inherently implicit in the local neighborhood surrounding a triple. To this effect, our paper proposes a novel attention based feature embedding that captures both entity and relation features in any given entity's neighborhood. Additionally, we also encapsulate relation clusters and multihop relations in our model. Our empirical study offers insights into the efficacy of our attention based model and we show marked performance gains in comparison to state of the art methods on all datasets.

Recently, ensemble has been applied to deep metric learning to yield state-of-the-art results. Deep metric learning aims to learn deep neural networks for feature embeddings, distances of which satisfy given constraint. In deep metric learning, ensemble takes average of distances learned by multiple learners. As one important aspect of ensemble, the learners should be diverse in their feature embeddings. To this end, we propose an attention-based ensemble, which uses multiple attention masks, so that each learner can attend to different parts of the object. We also propose a divergence loss, which encourages diversity among the learners. The proposed method is applied to the standard benchmarks of deep metric learning and experimental results show that it outperforms the state-of-the-art methods by a significant margin on image retrieval tasks.

Attention mechanism has been used as an ancillary means to help RNN or CNN. However, the Transformer (Vaswani et al., 2017) recently recorded the state-of-the-art performance in machine translation with a dramatic reduction in training time by solely using attention. Motivated by the Transformer, Directional Self Attention Network (Shen et al., 2017), a fully attention-based sentence encoder, was proposed. It showed good performance with various data by using forward and backward directional information in a sentence. But in their study, not considered at all was the distance between words, an important feature when learning the local dependency to help understand the context of input text. We propose Distance-based Self-Attention Network, which considers the word distance by using a simple distance mask in order to model the local dependency without losing the ability of modeling global dependency which attention has inherent. Our model shows good performance with NLI data, and it records the new state-of-the-art result with SNLI data. Additionally, we show that our model has a strength in long sentences or documents.