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The interpretation of experiments on reactive semiconductor surfaces requires statistically significant sampling of molecular dynamics, but conventional ab initio methods are limited due to prohibitive computational costs. Machine-learning…

Materials Science · Physics 2025-09-19 Hendrik Weiske , Rhyan Barrett , Ralf Tonner-Zech , Patrick Melix , Julia Westermayr

Interrelated Two-way Clustering (ITC) is an unsupervised clustering method developed to divide samples into two groups in gene expression data obtained through microarrays, selecting important genes simultaneously in the process. This has…

Computation · Statistics 2018-05-08 Subhabrata Majumdar , Subhash C. Basak , Gregory D. Grunwald

This article focuses on making discrete-time Adaptive Iterative Learning Control (ILC) more effective using multiple estimation models. Existing strategies use the tracking error to adjust the parametric estimates. Our strategy uses the…

Systems and Control · Electrical Eng. & Systems 2024-06-14 Ram Padmanabhan , Rajini Makam , Koshy George

Altering chemical reactivity and material structure in confined optical environments is on the rise, and yet, a conclusive understanding of the microscopic mechanisms remains elusive. This originates mostly from the fact that accurately…

Chemical Physics · Physics 2024-03-22 Christian Schäfer , Jakub Fojt , Eric Lindgren , Paul Erhart

This work introduces a comprehensive approach to assess the sensitivity of model outputs to changes in parameter values, constrained by the combination of prior beliefs and data. This novel approach identifies stiff parameter combinations…

Dose selection is critical in pharmaceutical drug development, as it directly impacts therapeutic efficacy and patient safety of a drug. The Generalized Multiple Comparison Procedures and Modeling (MCP-Mod) approach is commonly used in…

Methodology · Statistics 2025-05-23 Lukas Pin , Oleksandr Sverdlov , Frank Bretz , Björn Bornkamp

Environmental health researchers often aim to identify sources/behaviors that give rise to potentially harmful exposures. We adapted principal component pursuit (PCP)-a robust technique for dimensionality reduction in computer vision and…

As with many parts of the natural sciences, machine learning interatomic potentials (MLIPs) are revolutionizing the modeling of molecular crystals. However, challenges remain for the accurate and efficient calculation of sublimation…

Computational Physics · Physics 2025-09-03 Flaviano Della Pia , Benjamin X. Shi , Venkat Kapil , Andrea Zen , Dario Alfè , Angelos Michaelides

The journey of reducing noise from distant supervision (DS) generated training data has been started since the DS was first introduced into the relation extraction (RE) task. For the past decade, researchers apply the multi-instance…

Computation and Language · Computer Science 2021-06-22 Tao Chen , Haizhou Shi , Siliang Tang , Zhigang Chen , Fei Wu , Yueting Zhuang

Scaling analysis exploiting timescale separation has been one of the most important techniques in the quantitative analysis of nonlinear dynamical systems in mathematical and theoretical biology. In the case of enzyme catalyzed reactions,…

Quantitative Methods · Quantitative Biology 2023-03-21 Justin Eilertsen , Wylie Stroberg , Santiago Schnell

Scientists use mathematical modelling to understand and predict the properties of complex physical systems. In highly parameterised models there often exist relationships between parameters over which model predictions are identical, or…

Data Analysis, Statistics and Probability · Physics 2017-03-24 Dhruva V. Raman , James Anderson , Antonis Papachristodoulou

Multi-Instance Learning(MIL) aims to learn the mapping between a bag of instances and the bag-level label. Therefore, the relationships among instances are very important for learning the mapping. In this paper, we propose an MIL algorithm…

Machine Learning · Computer Science 2021-02-04 Yangling Ma , Zhouwang Yang

Multiple Instance Learning (MIL) has been widely used in weakly supervised whole slide image (WSI) classification. Typical MIL methods include a feature embedding part, which embeds the instances into features via a pre-trained feature…

Computer Vision and Pattern Recognition · Computer Science 2024-08-02 Peijie Qiu , Pan Xiao , Wenhui Zhu , Yalin Wang , Aristeidis Sotiras

For linear models with a diverging number of parameters, it has recently been shown that modified versions of Bayesian information criterion (BIC) can identify the true model consistently. However, in many cases there is little…

Methodology · Statistics 2011-07-26 Heng Lian

Composed Image Retrieval (CIR) is the task of retrieving images matching a reference image augmented with a text, where the text describes changes to the reference image in natural language. Traditionally, models designed for CIR have…

Computer Vision and Pattern Recognition · Computer Science 2025-06-16 Yiqun Duan , Sameera Ramasinghe , Stephen Gould , Ajanthan Thalaiyasingam

A mixture of multivariate contaminated normal distributions is developed for model-based clustering. In addition to the parameters of the classical normal mixture, our contaminated mixture has, for each cluster, a parameter controlling the…

Methodology · Statistics 2016-05-20 Antonio Punzo , Paul D. McNicholas

Hybrid systems are traditionally difficult to identify and analyze using classical dynamical systems theory. Moreover, recently developed model identification methodologies largely focus on identifying a single set of governing equations…

Dynamical Systems · Mathematics 2019-06-19 Niall M Mangan , Travis Askham , Steven L Brunton , J Nathan Kutz , Joshua L Proctor

Many collective systems exist in nature far from equilibrium, ranging from cellular sheets up to flocks of birds. These systems reflect a form of active matter, whereby individual material components have internal energy. Under specific…

Soft Condensed Matter · Physics 2023-04-17 Namid R. Stillman , Silke Henkes , Roberto Mayor , Gilles Louppe

Mathematical models are crucial for optimizing and controlling chemical processes, yet they often face significant limitations in terms of computational time, algorithm complexity, and development costs. Hybrid models, which combine…

Reduced-order models based on level-set methods are widely used tools to qualitatively capture and track the nonlinear dynamics of an interface. The aim of this paper is to develop a physics-informed, data-driven, statistically rigorous…

Computational Physics · Physics 2019-09-20 Hans Yu , Matthew P. Juniper , Luca Magri