Predictive tasks on relational databases are critical in real-world applications spanning e-commerce, healthcare, and social media. To address these tasks effectively, Relational Deep Learning (RDL) encodes relational data as graphs, enabling Graph Neural Networks (GNNs) to exploit relational structures for improved predictions. However, existing heterogeneous GNNs often overlook the intrinsic structural properties of relational databases, leading to modeling inefficiencies. Here we introduce RelGNN, a novel GNN framework specifically designed to capture the unique characteristics of relational databases. At the core of our approach is the introduction of atomic routes, which are sequences of nodes forming high-order tripartite structures. Building upon these atomic routes, RelGNN designs new composite message passing mechanisms between heterogeneous nodes, allowing direct single-hop interactions between them. This approach avoids redundant aggregations and mitigates information entanglement, ultimately leading to more efficient and accurate predictive modeling. RelGNN is evaluated on 30 diverse real-world tasks from RelBench (Fey et al., 2024), and consistently achieves state-of-the-art accuracy with up to 25% improvement.

The fashion industry is one of the leading domains in the global e-commerce sector, prompting major online retailers to employ recommendation systems for product suggestions and customer convenience. While recommendation systems have been widely studied, most are designed for general e-commerce problems and struggle with the unique challenges of the fashion domain. To address these issues, we propose a sequential fashion recommendation framework that leverages a pre-trained large language model (LLM) enhanced with recommendation-specific prompts. Our framework employs parameter-efficient fine-tuning with extensive fashion data and introduces a novel mix-up-based retrieval technique for translating text into relevant product suggestions. Extensive experiments show our proposed framework significantly enhances fashion recommendation performance.

Developing equivariant neural networks for the E(3) group plays an important role in modeling 3D data across real-world applications. Enforcing this equivariance primarily involves the tensor products of irreducible representations (irreps). However, the computational complexity of such operations increases significantly as higher-order tensors are used. In this work, we propose a systematic approach to substantially accelerate the computation of the tensor products of irreps. We mathematically connect the commonly used Clebsch-Gordan coefficients to the Gaunt coefficients, which are integrals of products of three spherical harmonics. Through Gaunt coefficients, the tensor product of irreps becomes equivalent to the multiplication between spherical functions represented by spherical harmonics. This perspective further allows us to change the basis for the equivariant operations from spherical harmonics to a 2D Fourier basis. Consequently, the multiplication between spherical functions represented by a 2D Fourier basis can be efficiently computed via the convolution theorem and Fast Fourier Transforms. This transformation reduces the complexity of full tensor products of irreps from $\mathcal{O}(L^6)$ to $\mathcal{O}(L^3)$, where $L$ is the max degree of irreps. Leveraging this approach, we introduce the Gaunt Tensor Product, which serves as a new method to construct efficient equivariant operations across different model architectures. Our experiments on the Open Catalyst Project and 3BPA datasets demonstrate both the increased efficiency and improved performance of our approach.

Unlike vision and language data which usually has a unique format, molecules can naturally be characterized using different chemical formulations. One can view a molecule as a 2D graph or define it as a collection of atoms located in a 3D space. For molecular representation learning, most previous works designed neural networks only for a particular data format, making the learned models likely to fail for other data formats. We believe a general-purpose neural network model for chemistry should be able to handle molecular tasks across data modalities. To achieve this goal, in this work, we develop a novel Transformer-based Molecular model called Transformer-M, which can take molecular data of 2D or 3D formats as input and generate meaningful semantic representations. Using the standard Transformer as the backbone architecture, Transformer-M develops two separated channels to encode 2D and 3D structural information and incorporate them with the atom features in the network modules. When the input data is in a particular format, the corresponding channel will be activated, and the other will be disabled. By training on 2D and 3D molecular data with properly designed supervised signals, Transformer-M automatically learns to leverage knowledge from different data modalities and correctly capture the representations. We conducted extensive experiments for Transformer-M. All empirical results show that Transformer-M can simultaneously achieve strong performance on 2D and 3D tasks, suggesting its broad applicability. The code and models will be made publicly available at https://github.com/lsj2408/Transformer-M.