Ziyi Chen

Ziyi Chen, Yang Yuan, Siming Zheng et al.

Crystal structure forms the foundation for understanding the physical and chemical properties of materials. Generative models have emerged as a new paradigm in crystal structure prediction(CSP), however, accurately capturing key characteristics of crystal structures, such as periodicity and symmetry, remains a significant challenge. In this paper, we propose a Transformer-Enhanced Variational Autoencoder for Crystal Structure Prediction (TransVAE-CSP), who learns the characteristic distribution space of stable materials, enabling both the reconstruction and generation of crystal structures. TransVAE-CSP integrates adaptive distance expansion with irreducible representation to effectively capture the periodicity and symmetry of crystal structures, and the encoder is a transformer network based on an equivariant dot product attention mechanism. Experimental results on the carbon_24, perov_5, and mp_20 datasets demonstrate that TransVAE-CSP outperforms existing methods in structure reconstruction and generation tasks under various modeling metrics, offering a powerful tool for crystal structure design and optimization.

Ziyi Chen, Zhengyang Hu, Qunwei Li et al.

Gradient descent-ascent (GDA) is a widely used algorithm for minimax optimization. However, GDA has been proved to converge to stationary points for nonconvex minimax optimization, which are suboptimal compared with local minimax points. In this work, we develop cubic regularization (CR) type algorithms that globally converge to local minimax points in nonconvex-strongly-concave minimax optimization. We first show that local minimax points are equivalent to second-order stationary points of a certain envelope function. Then, inspired by the classic cubic regularization algorithm, we propose an algorithm named Cubic-LocalMinimax for finding local minimax points, and provide a comprehensive convergence analysis by leveraging its intrinsic potential function. Specifically, we establish the global convergence of Cubic-LocalMinimax to a local minimax point at a sublinear convergence rate and characterize its iteration complexity. Also, we propose a GDA-based solver for solving the cubic subproblem involved in Cubic-LocalMinimax up to certain pre-defined accuracy, and analyze the overall gradient and Hessian-vector product computation complexities of such an inexact Cubic-LocalMinimax algorithm. Moreover, we propose a stochastic variant of Cubic-LocalMinimax for large-scale minimax optimization, and characterize its sample complexity under stochastic sub-sampling. Experimental results demonstrate faster convergence of our stochastic Cubic-LocalMinimax than some existing algorithms.

Ziyi Chen, Yi Zhou, Tengyu Xu et al.

The gradient descent-ascent (GDA) algorithm has been widely applied to solve minimax optimization problems. In order to achieve convergent policy parameters for minimax optimization, it is important that GDA generates convergent variable sequences rather than convergent sequences of function values or gradient norms. However, the variable convergence of GDA has been proved only under convexity geometries, and there lacks understanding for general nonconvex minimax optimization. This paper fills such a gap by studying the convergence of a more general proximal-GDA for regularized nonconvex-strongly-concave minimax optimization. Specifically, we show that proximal-GDA admits a novel Lyapunov function, which monotonically decreases in the minimax optimization process and drives the variable sequence to a critical point. By leveraging this Lyapunov function and the KŁ geometry that parameterizes the local geometries of general nonconvex functions, we formally establish the variable convergence of proximal-GDA to a critical point $x^*$, i.e., $x_t\to x^*, y_t\to y^*(x^*)$. Furthermore, over the full spectrum of the KŁ-parameterized geometry, we show that proximal-GDA achieves different types of convergence rates ranging from sublinear convergence up to finite-step convergence, depending on the geometry associated with the KŁ parameter. This is the first theoretical result on the variable convergence for nonconvex minimax optimization.