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Computational notebooks offer researchers, practitioners, students, and educators the ability to interactively conduct analytics and disseminate reproducible workflows that weave together code, visuals, and narratives. This article explores…

Physics and Society · Physics 2020-01-22 Geoff Boeing

In this work, we present scikit-fingerprints, a Python package for computation of molecular fingerprints for applications in chemoinformatics. Our library offers an industry-standard scikit-learn interface, allowing intuitive usage and easy…

Software Engineering · Computer Science 2025-08-12 Jakub Adamczyk , Piotr Ludynia

The study of complex many-body systems via analysis of the trajectories of the units that dynamically move and interact within them is a non-trivial task. The workflow for extracting meaningful information from the raw trajectory data is…

Materials Science · Physics 2025-10-31 Simone Martino , Matteo Becchi , Andrew Tarzia , Daniele Rapetti , Giovanni M. Pavan

Understanding peptide properties is often assumed to require modeling long-range molecular interactions, motivating the use of complex graph neural networks and pretrained transformers. Yet, whether such long-range dependencies are…

Biomolecules · Quantitative Biology 2026-03-11 Jakub Adamczyk , Piotr Ludynia , Wojciech Czech

Functional magnetic resonance imaging (fMRI) aims to locate activated regions in human brains when specific tasks are performed. The conventional tool for analyzing fMRI data applies some variant of the linear model, which is restrictive in…

Statistics Theory · Mathematics 2008-08-08 Chunming Zhang , Tao Yu

Protein quantification and analysis are well-accepted approaches for biomarker discovery but are limited to identification without structural information. High-throughput omics data (i.e., genomics, transcriptomics, and proteomics) have…

Quantitative Methods · Quantitative Biology 2025-06-13 Lucas Wilken , Nihjum Paul , Troy Timmerman , Sara A. Tolba , Amara Arshad , Di Wu , Wenjie Xia , Bakhtiyor Rasulev , Rick Jansen , Dali Sun

The surge in high-throughput omics data has reshaped the landscape of biological research, underlining the need for powerful, user-friendly data analysis and interpretation tools. This paper presents GenoCraft, a web-based comprehensive…

Functional magnetic resonance imaging (fMRI) data is characterized by its complexity and high--dimensionality, encompassing signals from various regions of interests (ROIs) that exhibit intricate correlations. Analyzing fMRI data directly…

Applications · Statistics 2024-01-18 Yeseul Jeon , Jeong-Jae Kim , SuMin Yu , Junggu Choi , Sanghoon Han

Functional Near-Infrared Spectroscopy (fNIRS) is a non-invasive, real-time method for monitoring brain activity by measuring hemodynamic responses in the cerebral cortex. However, existing systems are expensive, bulky, and limited to…

Signal Processing · Electrical Eng. & Systems 2025-05-28 Tony Kim , Haotian Liu , Chiung-Ting Huang , Ingrid Wu , Xilin Liu

Incremental computations attempt to exploit input similarities over time, reusing work that is unaffected by input changes. To maximize this reuse in a general-purpose programming setting, programmers need a mechanism to identify dynamic…

Programming Languages · Computer Science 2021-03-24 Matthew A. Hammer , Jana Dunfield , Kyle Headley , Monal Narasimhamurthy , Dimitrios J. Economou

It has become increasingly popular to study the brain as a network due to the realization that functionality cannot be explained exclusively by independent activation of specialized regions. Instead, across a large spectrum of behaviors,…

Neurons and Cognition · Quantitative Biology 2014-07-22 Petko Bogdanov , Nazli Dereli , Danielle S. Bassett , Scott T. Grafton , Ambuj K. Singh

Fluorescent Timer proteins, which spontaneously change their emission spectra over time, are valuable tools for analyzing temporal changes in cellular activities at the single-cell level. Traditional analysis of Fluorescent Timer data has…

Quantitative Methods · Quantitative Biology 2024-11-15 Masahiro Ono

Interrogation of biological pathways is an integral part of omics data analysis. Large language models (LLMs) enable the generation of custom pathways and gene sets tailored to specific scientific questions. These targeted sets are…

Techniques for recording large-scale neuronal spiking activity are developing very fast. This leads to an increasing demand for algorithms capable of analyzing large amounts of experimental spike train data. One of the most crucial and…

Data Analysis, Statistics and Probability · Physics 2015-04-16 Thomas Kreuz , Mario Mulansky , Nebojsa Bozanic

Functional connectomes capture brain interactions via synchronized fluctuations in the functional magnetic resonance imaging signal. If measured during rest, they map the intrinsic functional architecture of the brain. With task-driven…

Neurons and Cognition · Quantitative Biology 2013-04-16 Gaël Varoquaux , R. C. Craddock

GENFIT is an experiment-independent track-fitting toolkit that combines fitting algorithms, track representations, and measurement geometries into a modular framework. We report on a significantly improved version of GENFIT, based on…

Instrumentation and Detectors · Physics 2016-10-11 Johannes Rauch , Tobias Schlüter

Human fingerprints serve as one unique and powerful characteristic for each person, from which policemen can recognize the identity. Similar to humans, many natural bodies and intrinsic mechanical qualities can also be uniquely identified…

Machine Learning · Computer Science 2024-03-25 Yongchao Chen

Modern statistical process monitoring (SPM) applications focus on profile monitoring, i.e., the monitoring of process quality characteristics that can be modeled as profiles, also known as functional data. Despite the large interest in the…

Cancer is a highly heterogeneous disease with significant variability in molecular features and clinical outcomes, making diagnosis and treatment challenging. In recent years, high-throughput omic technologies have facilitated the discovery…

Quantitative Methods · Quantitative Biology 2024-08-19 Saiful Islam , Md. Nahid Hasan

In the process of finding high-performance organic semiconductors (OSCs), it is of paramount importance in material development to identify important functional units that play key roles in material performance and subsequently establish…

Materials Science · Physics 2022-11-04 Xinyue Zhang , Genwang Wei , Ye Sheng , Jiong Yang , Caichao Ye , Wenqing Zhang