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Xiyuan Wang

Publications and source records attributed to Xiyuan Wang.

62 records · Page 4Linked to original sources
arXiv2023

Graph Neural Network with Local Frame for Molecular Potential Energy Surface

Modeling molecular potential energy surface is of pivotal importance in science. Graph Neural Networks have shown great success in this field. However, their message passing schemes need special designs to capture geometric information and fulfill symmetry requirement like rotation equivariance, leading to complicated architectures. To avoid these designs, we introduce a novel local frame method to molecule representation learning and analyze its expressivity. Projected onto a frame, equivariant features like 3D coordinates are converted to invariant features, so that we can capture geometric information with these projections and decouple the symmetry requirement from GNN design. Theoretically, we prove that given non-degenerate frames, even ordinary GNNs can encode molecules injectively and reach maximum expressivity with coordinate projection and frame-frame projection. In experiments, our model uses a simple ordinary GNN architecture yet achieves state-of-the-art accuracy. The simpler architecture also leads to higher scalability. Our model only takes about 30% inference time and 10% GPU memory compared to the most efficient baselines.

cs.LG↗
arXiv2022

Weight elimination in two dimensions when $p=2$

We prove the `weight elimination' part of the weight part of Serre's conjecture for mod 2 Galois representations for rank two unitary groups, by modifying the results in arXiv:1203.2552 and arXiv:1309.0527.

math.NT↗
arXiv2022

PromotionLens: Inspecting Promotion Strategies of Online E-commerce via Visual Analytics

Promotions are commonly used by e-commerce merchants to boost sales. The efficacy of different promotion strategies can help sellers adapt their offering to customer demand in order to survive and thrive. Current approaches to designing promotion strategies are either based on econometrics, which may not scale to large amounts of sales data, or are spontaneous and provide little explanation of sales volume. Moreover, accurately measuring the effects of promotion designs and making bootstrappable adjustments accordingly remains a challenge due to the incompleteness and complexity of the information describing promotion strategies and their market environments. We present PromotionLens, a visual analytics system for exploring, comparing, and modeling the impact of various promotion strategies. Our approach combines representative multivariant time-series forecasting models and well-designed visualizations to demonstrate and explain the impact of sales and promotional factors, and to support "what-if" analysis of promotions. Two case studies, expert feedback, and a qualitative user study demonstrate the efficacy of PromotionLens.

cs.HC↗
arXiv2022

Two-Dimensional Weisfeiler-Lehman Graph Neural Networks for Link Prediction

Link prediction is one important application of graph neural networks (GNNs). Most existing GNNs for link prediction are based on one-dimensional Weisfeiler-Lehman (1-WL) test. 1-WL-GNNs first compute node representations by iteratively passing neighboring node features to the center, and then obtain link representations by aggregating the pairwise node representations. As pointed out by previous works, this two-step procedure results in low discriminating power, as 1-WL-GNNs by nature learn node-level representations instead of link-level. In this paper, we study a completely different approach which can directly obtain node pair (link) representations based on \textit{two-dimensional Weisfeiler-Lehman (2-WL) tests}. 2-WL tests directly use links (2-tuples) as message passing units instead of nodes, and thus can directly obtain link representations. We theoretically analyze the expressive power of 2-WL tests to discriminate non-isomorphic links, and prove their superior link discriminating power than 1-WL. Based on different 2-WL variants, we propose a series of novel 2-WL-GNN models for link prediction. Experiments on a wide range of real-world datasets demonstrate their competitive performance to state-of-the-art baselines and superiority over plain 1-WL-GNNs.

cs.LG↗
arXiv2022

How Powerful are Spectral Graph Neural Networks

Spectral Graph Neural Network is a kind of Graph Neural Network (GNN) based on graph signal filters. Some models able to learn arbitrary spectral filters have emerged recently. However, few works analyze the expressive power of spectral GNNs. This paper studies spectral GNNs' expressive power theoretically. We first prove that even spectral GNNs without nonlinearity can produce arbitrary graph signals and give two conditions for reaching universality. They are: 1) no multiple eigenvalues of graph Laplacian, and 2) no missing frequency components in node features. We also establish a connection between the expressive power of spectral GNNs and Graph Isomorphism (GI) testing, the latter of which is often used to characterize spatial GNNs' expressive power. Moreover, we study the difference in empirical performance among different spectral GNNs with the same expressive power from an optimization perspective, and motivate the use of an orthogonal basis whose weight function corresponds to the graph signal density in the spectrum. Inspired by the analysis, we propose JacobiConv, which uses Jacobi basis due to its orthogonality and flexibility to adapt to a wide range of weight functions. JacobiConv deserts nonlinearity while outperforming all baselines on both synthetic and real-world datasets.

cs.LG↗
arXiv2021

Nonsplitting of the Hilbert exact sequence and the principal Chebotarev density theorem

Let $K/k$ be a finite Galois extension of number fields, and let $H_K$ be the Hilbert class field of $K$. We find a way to verify the nonsplitting of the short exact sequence $$1\to Cl_K\to \text{Gal}(H_K/k)\to\text{Gal}(K/k)\to 1$$ by finite calculation. Our method is based on the study of the principal version of the Chebotarev density theorem, which represents the density of the prime ideals of $k$ that factor into the product of principal prime ideals in $K$. We also find explicit equations to express the principal density in terms of the invariants of $K/k$. In particular, we prove that the group structure of the ideal class group of $K$ can be determined by reading the principal densities.

math.NT↗
arXiv2021

Decentralized Baseband Processing with Gaussian Message Passing Detection for Uplink Massive MU-MIMO Systems

Decentralized baseband processing (DBP) architecture, which partitions the base station antennas into multiple antenna clusters, has been recently proposed to alleviate the excessively high interconnect bandwidth, chip input/output data rates, and detection complexity for massive multi-user multiple-input multiple-output (MU-MIMO) systems. In this paper, we develop a novel decentralized Gaussian message passing (GMP) detection for the DBP architecture. By projecting the discrete probability distribution into a complex Gaussian function, the local means and variances iteratively calculated in each antenna cluster are fused to generate the global symbol beliefs based on the proposed message fusion rule in the centralized processing unit. We present the framework and analysis of the convergence of the decentralized GMP detection based on state evolution under the assumptions of large-system limit and Gaussian sources. Analytical results corroborated by simulations demonstrate that nonuniform antenna cluster partition scheme exhibits higher convergence rate than the uniform counterpart. Simulation results illustrate that the proposed decentralized GMP detection outperforms the recently proposed decentralized algorithms.

eess.SP↗