A new perspective on building efficient and expressive 3D equivariant graph neural networks

Geometric deep learning enables the encoding of physical symmetries in modeling 3D objects. Despite rapid progress in encoding 3D symmetries into Graph Neural Networks (GNNs), a comprehensive evaluation of the expressiveness of these networks through a local-to-global analysis lacks today. In this paper, we propose a local hierarchy of 3D isomorphism to evaluate the expressive power of equivariant GNNs and investigate the process of representing global geometric information from local patches. Our work leads to two crucial modules for designing expressive and efficient geometric GNNs; namely local substructure encoding (LSE) and frame transition encoding (FTE). To demonstrate the applicability of our theory, we propose LEFTNet which effectively implements these modules and achieves state-of-the-art performance on both scalar-valued and vector-valued molecular property prediction tasks. We further point out the design space for future developments of equivariant graph neural networks. Our codes are available at \url{https://github.com/yuanqidu/LeftNet}.

GUESR: A Global Unsupervised Data-Enhancement with Bucket-Cluster Sampling for Sequential Recommendation

Sequential Recommendation is a widely studied paradigm for learning users' dynamic interests from historical interactions for predicting the next potential item. Although lots of research work has achieved remarkable progress, they are still plagued by the common issues: data sparsity of limited supervised signals and data noise of accidentally clicking. To this end, several works have attempted to address these issues, which ignored the complex association of items across several sequences. Along this line, with the aim of learning representative item embedding to alleviate this dilemma, we propose GUESR, from the view of graph contrastive learning. Specifically, we first construct the Global Item Relationship Graph (GIRG) from all interaction sequences and present the Bucket-Cluster Sampling (BCS) method to conduct the sub-graphs. Then, graph contrastive learning on this reduced graph is developed to enhance item representations with complex associations from the global view. We subsequently extend the CapsNet module with the elaborately introduced target-attention mechanism to derive users' dynamic preferences. Extensive experimental results have demonstrated our proposed GUESR could not only achieve significant improvements but also could be regarded as a general enhancement strategy to improve the performance in combination with other sequential recommendation methods.

TCFimt: Temporal Counterfactual Forecasting from Individual Multiple Treatment Perspective

Determining causal effects of temporal multi-intervention assists decision-making. Restricted by time-varying bias, selection bias, and interactions of multiple interventions, the disentanglement and estimation of multiple treatment effects from individual temporal data is still rare. To tackle these challenges, we propose a comprehensive framework of temporal counterfactual forecasting from an individual multiple treatment perspective (TCFimt). TCFimt constructs adversarial tasks in a seq2seq framework to alleviate selection and time-varying bias and designs a contrastive learning-based block to decouple a mixed treatment effect into separated main treatment effects and causal interactions which further improves estimation accuracy. Through implementing experiments on two real-world datasets from distinct fields, the proposed method shows satisfactory performance in predicting future outcomes with specific treatments and in choosing optimal treatment type and timing than state-of-the-art methods.