Yuxuan Song

Yuxuan Song, Yongyu Wang

This paper proposes a novel framework for accelerating support vector clustering. The proposed method first computes much smaller compressed data sets while preserving the key cluster properties of the original data sets based on a novel spectral data compression approach. Then, the resultant spectrally-compressed data sets are leveraged for the development of fast and high quality algorithm for support vector clustering. We conducted extensive experiments using real-world data sets and obtained very promising results. The proposed method allows us to achieve 100X and 115X speedups over the state of the art SVC method on the Pendigits and USPS data sets, respectively, while achieving even better clustering quality. To the best of our knowledge, this represents the first practical method for high-quality and fast SVC on large-scale real-world data sets

Yuxuan Song, Yongyu Wang

Exploratory data analysis (EDA) is a vital procedure for data science projects. In this work, we introduce a stable equilibrium point (SEP) - based framework for improving the efficiency and solution quality of EDA. By exploiting the SEPs to be the representative points, our approach aims to generate high-quality clustering and data visualization for large-scale data sets. A very unique property of the proposed method is that the SEPs will directly encode the clustering properties of data sets. Compared with prior state-of-the-art clustering and data visualization methods, the proposed methods allow substantially improving computing efficiency and solution quality for large-scale data analysis tasks.

Yuxuan Song, Jingjing Gong, Minkai Xu et al.

The generation of 3D molecules requires simultaneously deciding the categorical features~(atom types) and continuous features~(atom coordinates). Deep generative models, especially Diffusion Models (DMs), have demonstrated effectiveness in generating feature-rich geometries. However, existing DMs typically suffer from unstable probability dynamics with inefficient sampling speed. In this paper, we introduce geometric flow matching, which enjoys the advantages of both equivariant modeling and stabilized probability dynamics. More specifically, we propose a hybrid probability path where the coordinates probability path is regularized by an equivariant optimal transport, and the information between different modalities is aligned. Experimentally, the proposed method could consistently achieve better performance on multiple molecule generation benchmarks with 4.75$\times$ speed up of sampling on average.