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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…

Machine Learning · Computer Science 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…

Machine Learning · Computer Science 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…

Neural and Evolutionary Computing · Computer Science 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…

Machine Learning · Computer Science 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…

Computation · Statistics 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…

Machine Learning · Computer Science 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…

Optimization and Control · Mathematics 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…

Machine Learning · Computer Science 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…

Populations and Evolution · Quantitative Biology 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…

Data Analysis, Statistics and Probability · Physics 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…

Neural and Evolutionary Computing · Computer Science 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…

Neural and Evolutionary Computing · Computer Science 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,…

Distributed, Parallel, and Cluster Computing · Computer Science 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…

Machine Learning · Computer Science 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…

Machine Learning · Computer Science 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…

Machine Learning · Computer Science 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.…

Optimization and Control · Mathematics 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…

Quantum Physics · Physics 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…

Systems and Control · Electrical Eng. & Systems 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…

Quantum Physics · Physics 2025-08-25 Zihan Cheng , Eric Huang , Vedika Khemani , Michael J. Gullans , Matteo Ippoliti