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Atomic-level simulations are widely used to study biomolecules and their dynamics. A common goal in such studies is to compare simulations of a molecular system under several conditions -- for example, with various mutations or bound…

Biomolecules · Quantitative Biology 2025-01-07 Martin Vögele , Neil J. Thomson , Sang T. Truong , Jasper McAvity , Ulrich Zachariae , Ron O. Dror

The effectiveness of the machine learning methods for real-world tasks depends on the proper structure of the modeling pipeline. The proposed approach is aimed to automate the design of composite machine learning pipelines, which is…

We formalize a problem we call combinatorial pair testing (CPT), which has applications to the identification of uncooperative or unproductive participants in pair programming, massively distributed computing, and crowdsourcing…

Data Structures and Algorithms · Computer Science 2013-05-02 David Eppstein , Michael T. Goodrich , Daniel S. Hirschberg

Tomographic imaging has benefited from advances in X-ray sources, detectors and optics to enable novel observations in science, engineering and medicine. These advances have come with a dramatic increase of input data in the form of faster…

Distributed, Parallel, and Cluster Computing · Computer Science 2020-12-25 Stefano Marchesini , Anuradha Trivedi , Pablo Enfedaque , Talita Perciano , Dilworth Parkinson

In this paper, we consider the problem of designing optimal pooling matrix for group testing (for example, for COVID-19 virus testing) with the constraint that no more than $r>0$ samples can be pooled together, which we call "dilution…

Quantitative Methods · Quantitative Biology 2020-08-06 Jirong Yi , Myung Cho , Xiaodong Wu , Raghu Mudumbai , Weiyu Xu

Pattern matching is a powerful tool for symbolic computations, based on the well-defined theory of term rewriting systems. Application domains include algebraic expressions, abstract syntax trees, and XML and JSON data. Unfortunately, no…

Programming Languages · Computer Science 2017-10-20 Manuel Krebber , Henrik Barthels , Paolo Bientinesi

Entropy and free-energy estimation are key in thermodynamic characterization of simulated systems ranging from spin models through polymers, colloids, protein structure, and drug-design. Current techniques suffer from being model specific,…

Statistical Mechanics · Physics 2019-10-30 Ram Avinery , Micha Kornreich , Roy Beck

The study in group testing aims to develop strategies to identify a small set of defective items among a large population using a few pooled tests. The established techniques have been highly beneficial in a broad spectrum of applications…

Information Theory · Computer Science 2025-01-23 Venkata Gandikota , Nikita Polyanskii , Haodong Yang

We propose a novel pooling strategy that learns how to adaptively rank deep convolutional features for selecting more informative representations. To this end, we exploit discriminative analysis to project the features onto a space spanned…

Machine Learning · Computer Science 2017-10-23 Arash Shahriari , Fatih Porikli

AALpy is a well-established open-source automata learning library written in Python with a focus on active learning of systems with IO behavior. It provides a wide range of state-of-the-art algorithms for different automaton types ranging…

Machine Learning · Computer Science 2025-06-13 Benjamin von Berg , Bernhard K. Aichernig

Pattern matching is a powerful tool for symbolic computations. Applications include term rewriting systems, as well as the manipulation of symbolic expressions, abstract syntax trees, and XML and JSON data. It also allows for an intuitive…

Programming Languages · Computer Science 2017-10-09 Manuel Krebber , Henrik Barthels , Paolo Bientinesi

Automated code instrumentation, i.e. the insertion of measurement hooks into a target application by the compiler, is an established technique for collecting reliable, fine-grained performance data. The set of functions to instrument has to…

Performance · Computer Science 2023-03-21 Sebastian Kreutzer , Christian Iwainsky , Marta Garcia-Gasulla , Victor Lopez , Christian Bischof

We consider a generalization of group testing where the potentially contaminated sets are the members of a given hypergraph ${\cal F}=(V,E)$. This generalization finds application in contexts where contaminations can be conditioned by some…

Data Structures and Algorithms · Computer Science 2023-11-28 Annalisa De Bonis

Clustering is a popular unsupervised learning tool often used to discover groups within a larger population such as customer segments, or patient subtypes. However, despite its use as a tool for subgroup discovery and description - few…

Machine Learning · Computer Science 2021-12-13 Connor Lawless , Jayant Kalagnanam , Lam M. Nguyen , Dzung Phan , Chandra Reddy

With the advancement of high-throughput biotechnologies, we increasingly accumulate biomedical data about diseases, especially cancer. There is a need for computational models and methods to sift through, integrate, and extract new…

Quantitative Methods · Quantitative Biology 2020-07-03 Thomas Gaudelet , Noel Malod-Dognin , Natasa Przulj

We consider statistical procedures for hypothesis testing of real valued functionals of matched pairs with missing values. In order to improve the accuracy of existing methods, we propose a novel multiplication combination procedure.…

Statistics Theory · Mathematics 2018-01-29 Lubna Amro , Frank Konietschke , Markus Pauly

Laboratory tests play a major role in clinical decision making because they are essential for the confirmation of diagnostics suspicions and influence medical decisions. The number of different laboratory tests available to physicians in…

Machine Learning · Computer Science 2021-05-05 Fabián Villena

Active learning is a practical field of machine learning that automates the process of selecting which data to label. Current methods are effective in reducing the burden of data labeling but are heavily model-reliant. This has led to the…

Machine Learning · Computer Science 2023-03-01 Sai Prathyush Katragadda , Tyler Cody , Peter Beling , Laura Freeman

The evaluation of clustering algorithms can involve running them on a variety of benchmark problems, and comparing their outputs to the reference, ground-truth groupings provided by experts. Unfortunately, many research papers and graduate…

Machine Learning · Computer Science 2023-10-27 Marek Gagolewski

Estimating the prevalence of a disease is necessary for evaluating and mitigating risks of its transmission within or between populations. Estimates that consider how prevalence changes with time provide more information about these risks…

Applications · Statistics 2021-11-12 Braden Scherting , Alison Peel , Raina Plowright , Andrew Hoegh