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Nonlinear component analysis such as kernel Principle Component Analysis (KPCA) and kernel Canonical Correlation Analysis (KCCA) are widely used in machine learning, statistics and data analysis, but they can not scale up to big datasets.…

Convolutional Neural Networks (CNNs) achieve remarkable accuracy in vision tasks, yet their computational complexity challenges low-power edge deployment. In this work, we present COMET, a framework of CNN models that employ efficient…

Grover's algorithm is a fundamental quantum algorithm that offers a quadratic speedup for the unstructured search problem by alternately applying physically implementable oracle and diffusion operators. In this paper, we reformulate the…

Adaptive optimization algorithms -- such as Adagrad, Adam, and their variants -- have found widespread use in machine learning, signal processing and many other settings. Several methods in this family are not rotationally equivariant,…

Fractional-order stochastic gradient descent (FOSGD) leverages fractional exponents to capture long-memory effects in optimization. However, its utility is often limited by the difficulty of tuning and stabilizing these exponents. We…

Numerous real-world applications of uncertain multiobjective optimization problems (UMOPs) can be found in science, engineering, business, and management. To handle the solution of uncertain optimization problems, robust optimization is a…

We develop and assess an optimization-based approach to parametric geometry reduction. Given a family of parametric domains, we aim to determine a parametric diffeomorphism $\Phi$ that maps a fixed reference domain $\Omega$ into each…

In this paper, we develop new efficient projection-free algorithms for Online Convex Optimization (OCO). Online Gradient Descent (OGD) is an example of a classical OCO algorithm that guarantees the optimal $O(\sqrt{T})$ regret bound.…

In this work, we describe a new algorithm, O1NumHess, to calculate the Hessian of a molecular system by finite differentiation of gradients calculated at displaced geometries. Different from the conventional seminumerical Hessian algorithm,…

This paper studies a class of double-loop (inner-outer) algorithms for convex composite optimization. For unconstrained problems, we develop a restarted accelerated composite gradient method that attains the optimal first-order complexity…

This paper studies a class of distributed optimization problems with coupled equality constraints in networked systems. Many existing distributed algorithms rely on solving local subproblems via the $\operatorname{argmin}$ operator in each…

This paper introduces OGBoost, a scikit-learn-compatible Python package for ordinal regression using gradient boosting. Ordinal variables (e.g., rating scales, quality assessments) lie between nominal and continuous data, necessitating…

We consider stochastic algorithms derived from methods for solving deterministic optimization problems, especially comparison-based algorithms derived from stochastic approximation algorithms with a constant step-size. We develop a…

This paper advocates for an innovative approach designed for estimating optoelectronic properties of quantum structures utilizing Tight-Binding (TB) theory. Predicated on the comparative analysis between estimated and actual properties, the…

There introduce Particle Optimized Gradient Descent (POGD), an algorithm based on the gradient descent but integrates the particle swarm optimization (PSO) principle to achieve the iteration. From the experiments, this algorithm has…

A wide range of modern science and engineering applications are formulated as optimization problems with a system of partial differential equations (PDEs) as constraints. These PDE-constrained optimization problems are typically solved in a…

We present Orbit-Space Geometric Probability Paths (OGPP), a particle-native flow-matching framework for generative modeling of particle systems. OGPP is motivated by two insights: (i) particles are defined up to permutation symmetries, so…

We improve the accuracy of Guidance & Control Networks (G&CNETs), trained to represent the optimal control policies of a time-optimal transfer and a mass-optimal landing, respectively. In both cases we leverage the dynamics of the…

We report the derivation and implementation of orbital optimization algorithms for the active space decomposition (ASD) model, which are extensions of complete active space self-consistent field (CASSCF) and its occupation-restricted…

The random phase approximation (RPA) has emerged as a prominent first-principles method in material science, particularly to study the adsorption and chemisorption of small molecules on surfaces. However, its widespread application is…