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Large Language Models (LLMs) have advanced the field of Combinatorial Optimization through automated heuristic generation. Instead of relying on manual design, this LLM-Driven Heuristic Design (LHD) process leverages LLMs to iteratively…
Non-adiabatic molecular dynamics (NAMD) simulations have become an indispensable tool for investigating excited-state dynamics in solids. In this work, we propose a general framework, N$^2$AMD which employs an E(3)-equivariant deep neural…
The complex and computationally expensive nature of landscape evolution models pose significant challenges in the inference and optimisation of unknown parameters. Bayesian inference provides a methodology for estimation and uncertainty…
Artificial Intelligence (AI) and Deep Learning (DL) algorithms are currently applied to a wide range of products and solutions. DL training jobs are highly resource demanding and they experience great benefits when exploiting AI…
Large sparse linear systems of equations are ubiquitous in science and engineering, such as those arising from discretizations of partial differential equations. Algebraic multigrid (AMG) methods are one of the most common methods of…
Analytical join queries over unstructured data are increasingly prevalent in data analytics. Applying machine learning (ML) models to label every pair in the cross product of tables can achieve state-of-the-art accuracy, but the cost of…
Most recently, He and Yuan [arXiv:2108.08554, 2021] have proposed a balanced augmented Lagrangian method (ALM) for the canonical convex programming problem with linear constraints, which advances the original ALM by balancing its…
Adaptive Multilevel Splitting (AMS for short) is a generic Monte Carlo method for Markov processes that simulates rare events and estimates associated probabilities. Despite its practical efficiency, there are almost no theoretical results…
Annealed Importance Sampling (AIS) is a popular algorithm used to estimates the intractable marginal likelihood of deep generative models. Although AIS is guaranteed to provide unbiased estimate for any set of hyperparameters, the common…
3D Gaussian Splatting (3DGS) based Simultaneous Localization and Mapping (SLAM) systems can largely benefit from 3DGS's state-of-the-art rendering efficiency and accuracy, but have not yet been adopted in resource-constrained edge devices…
We leverage highly successful prior projects sponsored by multiple NSF grants and gifts from industry: the BLAS-like Library Instantiation Software (BLIS) and the libflame efforts to lay the foundation for a new flexible framework by…
Implicit Neural Representations (INR) have been successfully employed for Arbitrary-scale Super-Resolution (ASR). However, INR-based models need to query the multi-layer perceptron module numerous times and render a pixel in each query,…
Multilevel models (MLMs) are a central building block of the Bayesian workflow. They enable joint, interpretable modeling of data across hierarchical levels and provide a fully probabilistic quantification of uncertainty. Despite their…
Multiple generalized additive models (GAMs) are a type of distributional regression wherein parameters of probability distributions depend on predictors through smooth functions, with selection of the degree of smoothness via $L_2$…
Quantum algorithms have been developed for efficiently solving linear algebra tasks. However, they generally require deep circuits and hence universal fault-tolerant quantum computers. In this work, we propose variational algorithms for…
As with the advancement of geographical information systems, non-Gaussian spatial data sets are getting larger and more diverse. This study develops a general framework for fast and flexible non-Gaussian regression, especially for…
Answer Set Programming (ASP) is a truly-declarative programming paradigm proposed in the area of non-monotonic reasoning and logic programming, that has been recently employed in many applications. The development of efficient ASP systems…
Machine learning has emerged as a transformative tool for solving differential equations (DEs), yet prevailing methodologies remain constrained by dual limitations: data-driven methods demand costly labeled datasets while model-driven…
The development of novel materials in recent years has been accelerated greatly by the use of computational modelling techniques aimed at elucidating the complex physics controlling microstructure formation in materials, the properties of…
Generalized Benders decomposition (GBD) is a globally optimal algorithm for mixed integer nonlinear programming (MINLP) problems, which are NP-hard and can be widely found in the area of wireless resource allocation. The main idea of GBD is…