相关论文: Multilevel leapfrogging initialization for quantum…

A mixed-integer linear programming (MILP) formulation is presented for parameter estimation of the Potts model. Two algorithms are developed; the first method estimates the parameters such that the set of ground states replicate the…

Hyperparameter optimization (HPO) is important to leverage the full potential of machine learning (ML). In practice, users are often interested in multi-objective (MO) problems, i.e., optimizing potentially conflicting objectives, like…

Many problems in machine learning involve bilevel optimization (BLO), including hyperparameter optimization, meta-learning, and dataset distillation. Bilevel problems consist of two nested sub-problems, called the outer and inner problems,…

The operation of large-scale infrastructure networks requires scalable optimization schemes. To guarantee safe system operation, a high degree of feasibility in a small number of iterations is important. Decomposition schemes can help to…

Efficient materials discovery requires reducing costly first-principles calculations for training machine-learned interatomic potentials (MLIPs). We develop an active learning (AL) framework that iteratively selects informative structures…

We study how the lift-and-project procedure applies to the multiparametric analysis of conic linear optimization (CLO) problems. We first introduce the concept of a pair of primal and dual conic representable sets and define the set-valued…

Machine learning interatomic potentials (MLIPs) are promising surrogates for quantum mechanics evaluations in ab-initio molecular dynamics simulations due to their ability to reproduce the energy and force landscape within chemical accuracy…

Quantum linear system algorithms (QLSA) have the potential to speed up Interior Point Methods (IPM). However, a major challenge is that QLSAs are inexact and sensitive to the condition number of the coefficient matrices of linear systems.…

The Quantum Approximate Optimization Algorithm (QAOA), a pivotal paradigm in the realm of variational quantum algorithms (VQAs), offers promising computational advantages for tackling combinatorial optimization problems. Well-defined…

Machine learning interatomic potentials (MLIPs) have been widely used to facilitate large-scale molecular simulations with accuracy comparable to ab initio methods. In practice, MLIP-based molecular simulations often encounter the issue of…

Machine learning (ML)-based interatomic potentials are currently garnering a lot of attention as they strive to achieve the accuracy of electronic structure methods at the computational cost of empirical potentials. Given their generic…

Integer linear programming (ILP) encompasses a very important class of optimization problems that are of great interest to both academia and industry. Several algorithms are available that attempt to explore the solution space of this class…

In this paper, we explore the small-cell uplink access point (AP) placement problem in the context of throughput-optimality and provide solutions while taking into consideration inter-cell interference. First, we briefly review the vector…

The quantum approximate optimization algorithm (QAOA) has numerous promising applications in solving the combinatorial optimization problems on near-term Noisy Intermediate Scalable Quantum (NISQ) devices. QAOA has a quantum-classical…

Machine learning interatomic potentials (MLIPs) are routinely used atomic simulations, but generating databases of atomic configurations used in fitting these models is a laborious process, requiring significant computational and human…

Machine learning interatomic potentials (MLIPs) are routinely used to model diverse atomistic phenomena, yet parameterizing them to accurately capture solid-state phase transformations remains difficult. We present error metrics and…

In this work we present Cutting Plane Inference (CPI), a Maximum A Posteriori (MAP) inference method for Statistical Relational Learning. Framed in terms of Markov Logic and inspired by the Cutting Plane Method, it can be seen as a meta…

Machine learning interatomic potentials (MLIPs) based on a large dataset obtained by density functional theory (DFT) calculation have been developed recently. This study gives both conceptual and practical bases for the high accuracy of…

Video frame interpolation methodologies endeavor to create novel frames betwixt extant ones, with the intent of augmenting the video's frame frequency. However, current methods are prone to image blurring and spurious artifacts in…

We present a new method that efficiently solves TO problems and provides a practical pathway to leverage quantum computing to exploit potential quantum advantages. This work targets on large-scale, multi-material TO challenges for…