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A class of preconditioners is introduced to enhance geometry optimisation and transition state search of molecular systems. We start from the Hessian of molecular mechanical terms, decompose it and retain only its positive definite part to…
Many real-world problems can be formulated as geometric optimization problems in high dimensions, especially in the fields of machine learning and data mining. Moreover, we often need to take into account of outliers when optimizing the…
Central to the success of Transformers is the attention block, which effectively models global dependencies among input tokens associated to a dataset. However, we theoretically demonstrate that standard attention mechanisms in transformers…
We proposed an iterate scheme for solving convex-concave saddle-point problems associated with general convex-concave functions. We demonstrated that when our iterate scheme is applied to a special class of convex-concave functions, which…
We consider type inference in the Hindley/Milner system extended with type annotations and constraints with a particular focus on Haskell-style type classes. We observe that standard inference algorithms are incomplete in the presence of…
Matrix completion refers to completing a low-rank matrix from a few observed elements of its entries and has been known as one of the significant and widely-used problems in recent years. The required number of observations for exact…
Recently, Bai and Benzi proposed a class of regularized Hermitian and skew-Hermitian splitting methods (RHSS) iteration methods for solving the nonsingular saddle point problem. In this paper, we apply this method to solve the singular…
Assessing the boundedness and stability of vector nonlinear systems with variable delays and coefficients remains a challenging problem with broad applications in science and engineering. Existing methods tend to produce overly conservative…
This paper studies properties of fixed points of generalised Extra-gradient (GEG) algorithms applied to min-max problems. We discuss connections between saddle points of the objective function of the min-max problem and GEG fixed points. We…
We present a modified version of the PRESB preconditioner for two-by-two block system of linear equations with the coefficient matrix $$\textbf{A}=\left(\begin{array}{cc} F & -G^* G & F \end{array}\right),$$ where $F\in\mathbb{C}^{n\times…
Subspace segmentation or subspace learning is a challenging and complicated task in machine learning. This paper builds a primary frame and solid theoretical bases for the minimal subspace segmentation (MSS) of finite samples. Existence and…
This paper considers inference for a function of a parameter vector in a partially identified model with many moment inequalities. This framework allows the number of moment conditions to grow with the sample size, possibly at exponential…
Deciding whether saddle points exist or are approximable for nonconvex-nonconcave problems is usually intractable. This paper takes a step towards understanding a broad class of nonconvex-nonconcave minimax problems that do remain…
Subset selection for matrices is the task of extracting a column sub-matrix from a given matrix $B\in\mathbb{R}^{n\times m}$ with $m>n$ such that the pseudoinverse of the sampled matrix has as small Frobenius or spectral norm as possible.…
Originally developed for imputing missing entries in low rank, or approximately low rank matrices, matrix completion has proven widely effective in many problems where there is no reason to assume low-dimensional linear structure in the…
Contraction metrics are crucial in control theory because they provide a powerful framework for analyzing stability, robustness, and convergence of various dynamical systems. However, identifying these metrics for complex nonlinear systems…
The discretization of robust quadratic optimal control problems under uncertainty using the finite element method and the stochastic collocation method leads to large saddle-point systems, which are fully coupled across the random…
The complex-shifted Laplacian systems arising in a wide range of applications. In this work, we propose an absolute-value based preconditioner for solving the complex-shifted Laplacian system. In our approach, the complex-shifted Laplacian…
The computation of stationary distributions of Markov chains is an important task in the simulation of stochastic models. The linear systems arising in such applications involve non-symmetric M-matrices, making algebraic multigrid methods a…
We introduce an extension to the Discrete Multiplier Method (DMM), called Minimal $\ell_2$ Norm Discrete Multiplier Method (MN-DMM), where conservative finite difference schemes for dynamical systems with multiple conserved quantities are…