We consider explainability in equivariant graph neural networks for 3D geometric graphs. While many XAI methods have been developed for analyzing graph neural networks, they predominantly target 2D graph structures. The complex nature of 3D data and the sophisticated architectures of equivariant GNNs present unique challenges. Current XAI techniques either struggle to adapt to equivariant GNNs or fail to effectively handle positional data and evaluate the significance of geometric features adequately. To address these challenges, we introduce a novel method, known as EquiGX, which uses the Deep Taylor decomposition framework to extend the layer-wise relevance propagation rules tailored for spherical equivariant GNNs. Our approach decomposes prediction scores and back-propagates the relevance scores through each layer to the input space. Our decomposition rules provide a detailed explanation of each layer’s contribution to the network’s predictions, thereby enhancing our understanding of how geometric and positional data influence the model’s outputs. Through experiments on both synthetic and real-world datasets, our method demonstrates its capability to identify critical geometric structures and outperform alternative baselines. These results indicate that our method provides significantly enhanced explanations for equivariant GNNs. Our code has been released as part of the AIRS library (https://github.com/divelab/AIRS/).

Large Language Models (LLMs) empower recommendation systems through their advanced reasoning and planning capabilities. However, the dynamic nature of user interests and content poses a significant challenge: While initial fine-tuning aligns LLMs with domain knowledge and user preferences, it fails to capture such real-time changes, necessitating robust update mechanisms. This paper investigates strategies for updating LLM-powered recommenders, focusing on the trade-offs between ongoing fine-tuning and Retrieval-Augmented Generation (RAG). Using an LLM-powered user interest exploration system as a case study, we perform a comparative analysis of these methods across dimensions like cost, agility, and knowledge incorporation. We propose a hybrid update strategy that leverages the long-term knowledge adaptation of periodic fine-tuning with the agility of low-cost RAG. We demonstrate through live A/B experiments on a billion-user platform that this hybrid approach yields statistically significant improvements in user satisfaction, offering a practical and cost-effective framework for maintaining high-quality LLM-powered recommender systems.

We consider the problem of crystal materials generation using language models (LMs). A key step is to convert 3D crystal structures into 1D sequences to be processed by LMs. Prior studies used the crystallographic information framework (CIF) file stream, which fails to ensure SE(3) and periodic invariance and may not lead to unique sequence representations for a given crystal structure. Here, we propose a novel method, known as Mat2Seq, to tackle this challenge. Mat2Seq converts 3D crystal structures into 1D sequences and ensures that different mathematical descriptions of the same crystal are represented in a single unique sequence, thereby provably achieving SE(3) and periodic invariance. Experimental results show that, with language models, Mat2Seq achieves promising performance in crystal structure generation as compared with prior methods.

Deep learning methods have been shown to be effective in representing ground-state wave functions of quantum many-body systems. Existing methods use convolutional neural networks (CNNs) for square lattices due to their image-like structures. For non-square lattices, the existing method uses graph neural networks (GNNs) in which structure information is not precisely captured, thereby requiring additional hand-crafted sublattice encoding. In this work, we propose lattice convolutions in which a set of proposed operations are used to convert non-square lattices into gridlike augmented lattices on which regular convolution can be applied. Based on the proposed lattice convolutions, we design lattice convolutional networks (LCN) that use self-gating and attention mechanisms. Experimental results show that our method achieves performance on par or better than the GNN method on spin 1/2 J1-J2 Heisenberg model over the square, honeycomb, triangular, and kagome lattices while without using hand-crafted encoding. The code will be made publicly available at https://github.com/divelab/AIRS/tree/main/OpenQM/LCN.

We study competition among contests in a general model that allows for an arbitrary and heterogeneous space of contest design and symmetric contestants. The goal of the contest designers is to maximize the contestants' sum of efforts. Our main result shows that optimal contests in the monopolistic setting (i.e., those that maximize the sum of efforts in a model with a single contest) form an equilibrium in the model with competition among contests. Under a very natural assumption these contests are in fact dominant, and the equilibria that they form are unique. Moreover, equilibria with the optimal contests are Pareto-optimal even in cases where other equilibria emerge. In many natural cases, they also maximize the social welfare.

We study graph data augmentation by mixup, which has been used successfully on images. A key operation of mixup is to compute a convex combination of a pair of inputs. This operation is straightforward for grid-like data, such as images, but challenging for graph data. The key difficulty lies in the fact that different graphs typically have different numbers of nodes, and thus there lacks a node-level correspondence between graphs. In this work, we propose S-Mixup, a simple yet effective mixup method for graph classification by soft alignments. Specifically, given a pair of graphs, we explicitly obtain node-level correspondence via computing a soft assignment matrix to match the nodes between two graphs. Based on the soft assignments, we transform the adjacency and node feature matrices of one graph, so that the transformed graph is aligned with the other graph. In this way, any pair of graphs can be mixed directly to generate an augmented graph. We conduct systematic experiments to show that S-Mixup can improve the performance and generalization of graph neural networks (GNNs) on various graph classification tasks. In addition, we show that S-Mixup can increase the robustness of GNNs against noisy labels. Our code is publicly available as part of the DIG package (https://github.com/divelab/DIG).

We consider a hierarchical structure of a permissioned blockchain with three types of participant: providers, collectors, and governors. Providers forward transactions to collectors; collectors upload received transactions to governors after verifying and labeling them; and governors validate a portion of the labeled transactions they receive, pack valid transactions into a block, and append the block to the ledger. This model has various fields of application including data collection from the Internet-of-Things and second-hand markets. Our main contribution is to propose a reputation-based protocol to help governors evaluate the reliability of collectors. Specifically, given a transaction, each governor runs a softmax-based function to calculate a probability for each collector that sent and labeled this transaction. The probabilities, calculated using collectors’ reputations as inputs, represent the likelihood of the lead governor selecting the labeled transaction from collectors to consider for further validation. After the lead governor verifies a transaction, all collectors’ reputations are updated in line with the agreement of their labeling and the validity of the transaction as found by the lead governor. We show, both theoretically and empirically, that our protocol can significantly reduce governors’ verification workloads while maintaining firm liveness and high incentives.

Permissioned blockchains take more reliability on participants than permissionless ones. In this poster, we focus on a hierarchical scenario of permissioned blockchains, which includes three types of participants: providers, collectors, and governors. Such a scenario has many applications in the field of IoT data collection, horizontal strategic alliances, etc. Our object is to reduce the cost of the governor's transaction verification. For this purpose, we propose a reputation protocol to help the governor measure the reliability of collectors. Based on the measurement of collectors' reputations, governors can pack high-quality transactions from reliable collectors into blocks, and thus the cost of verifying transactions can be decreased effectively. Through theoretical analysis, our protocol dramatically reduces the verification loss of governors.