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Solving partial differential equations (PDEs) can be prohibitively expensive using traditional numerical methods. Deep learning-based surrogate models typically specialize in a single PDE with fixed parameters. We present a framework for…

机器学习 · 计算机科学 2025-11-14 Qian-Ze Zhu , Paul Raccuglia , Michael P. Brenner

Coarse-graining (CG) of molecular simulations simplifies the particle representation by grouping selected atoms into pseudo-beads and drastically accelerates simulation. However, such CG procedure induces information losses, which makes…

机器学习 · 计算机科学 2022-06-20 Wujie Wang , Minkai Xu , Chen Cai , Benjamin Kurt Miller , Tess Smidt , Yusu Wang , Jian Tang , Rafael Gómez-Bombarelli

Exploratory data analysis is a fundamental aspect of knowledge discovery that aims to find the main characteristics of a dataset. Dimensionality reduction, such as manifold learning, is often used to reduce the number of features in a…

神经与进化计算 · 计算机科学 2019-10-24 Andrew Lensen , Bing Xue , Mengjie Zhang

Deep learning offers promising new ways to accurately model aleatoric uncertainty in robotic state estimation systems, particularly when the uncertainty distributions do not conform to traditional assumptions of being fixed and Gaussian. In…

机器学习 · 计算机科学 2025-02-28 Aastha Acharya , Caleb Lee , Marissa D'Alonzo , Jared Shamwell , Nisar R. Ahmed , Rebecca Russell

We consider high-dimensional generalized linear models when the covariates are contaminated by measurement error. Estimates from errors-in-variables regression models are well-known to be biased in traditional low-dimensional settings if…

统计计算 · 统计学 2020-01-06 Michael Byrd , Monnie McGee

Probabilistic knowledge graph embeddings represent entities as distributions, using learned variances to quantify epistemic uncertainty. We identify a fundamental limitation: these variances are relation-agnostic, meaning an entity receives…

机器学习 · 计算机科学 2026-01-05 Chorok Lee

This paper investigates system identification problems with Gaussian inputs and quantized observations under fixed thresholds. By reinterpreting the nonlinear effects induced by quantization as the product of the unknown parameter and an…

最优化与控制 · 数学 2025-10-20 Xingrui Liu , Ying Wang , Yanlong Zhao

Datasets with missing values are very common on industry applications, and they can have a negative impact on machine learning models. Recent studies introduced solutions to the problem of imputing missing values based on deep generative…

机器学习 · 计算机科学 2019-02-28 Ramiro D. Camino , Christian A. Hammerschmidt , Radu State

Recognition of evolutionary units (species, populations) requires integrating several kinds of data such as genetic or phenotypic markers or spatial information, in order to get a comprehensive view concerning the differentiation of the…

种群与进化 · 定量生物学 2011-12-22 Gilles Guillot , Sabrina Renaud , Ronan Ledevin , Joahn Michaux , Julien Claude

Data-driven discovery of governing equations is of great significance for helping us understand intrinsic mechanisms and build physical models. Recently, numerous highly innovative algorithms have emerged, aimed at inversely discovering the…

数据分析、统计与概率 · 物理学 2024-03-29 Wenjun Ma , Jun Zhang , Kaikai Feng , Haoyun Xing , Dongsheng Wen

Recently it has been proved that simple GP systems can efficiently evolve the conjunction of $n$ variables if they are equipped with the minimal required components. In this paper, we make a considerable step forward by analysing the…

神经与进化计算 · 计算机科学 2019-05-03 Benjamin Doerr , Andrei Lissovoi , Pietro S. Oliveto

Classical and new numerical schemes are generated using evolutionary computing. Differential Evolution is used to find the coefficients of finite difference approximations of function derivatives, and of single and multi-step integration…

神经与进化计算 · 计算机科学 2014-01-02 C. D. Erdbrink , V. V. Krzhizhanovskaya , P. M. A. Sloot

Genetic Programming (GP) is a computationally intensive technique which also has a high degree of natural parallelism. Parallel computing architectures have become commonplace especially with regards Graphics Processing Units (GPU). Hence,…

分布式、并行与集群计算 · 计算机科学 2016-01-05 Darren M. Chitty

We consider the problem of computing bounds for causal queries on causal graphs with unobserved confounders and discrete valued observed variables, where identifiability does not hold. Existing non-parametric approaches for computing such…

机器学习 · 计算机科学 2023-08-08 Madhumitha Shridharan , Garud Iyengar

Symmetry-aware methods for machine learning, such as data augmentation and equivariant architectures, encourage correct model behavior on all transformations (e.g. rotations or permutations) of the original dataset. These methods can…

机器学习 · 计算机科学 2026-03-31 Hannah Lawrence , Elyssa Hofgard , Vasco Portilheiro , Yuxuan Chen , Tess Smidt , Robin Walters

There is an increasing interest in algorithms to learn invariant correlations across training environments. A big share of the current proposals find theoretical support in the causality literature but, how useful are they in practice? The…

机器学习 · 计算机科学 2021-02-23 Benjamin Aubin , Agnieszka Słowik , Martin Arjovsky , Leon Bottou , David Lopez-Paz

We propose a gradient-based method for quadratic programming problems with a single linear constraint and bounds on the variables. Inspired by the GPCG algorithm for bound-constrained convex quadratic programming [J.J. Mor\'e and G.…

最优化与控制 · 数学 2019-02-19 Daniela di Serafino , Gerardo Toraldo , Marco Viola , Jesse Barlow

Reversing an unknown quantum evolution is of central importance to quantum information processing and fundamental physics, yet it remains a formidable challenge as conventional methods necessitate an infinite number of queries to fully…

量子物理 · 物理学 2025-10-10 Yu-Ao Chen , Yin Mo , Yingjian Liu , Lei Zhang , Xin Wang

This article addresses the challenge of adapting data-based models over time. We propose a novel two-fold modelling architecture designed to correct plant-model mismatch caused by two types of uncertainty. Out-of-domain uncertainty arises…

系统与控制 · 电气工程与系统科学 2025-07-17 Laura Boca de Giuli , Alessio La Bella , Riccardo Scattolini

Unitary $k$-designs are distributions of unitary gates that match the Haar distribution up to its $k$-th statistical moment. They are a crucial resource for randomized quantum protocols. However, their implementation on encoded logical…

量子物理 · 物理学 2025-08-25 Zihan Cheng , Eric Huang , Vedika Khemani , Michael J. Gullans , Matteo Ippoliti