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Raman spectroscopy is a widely-used non-destructive material characterization method, which provides information about the vibrational modes of the material and therefore of its atomic structure and chemical composition. Interpretation of…

Computational Physics · Physics 2023-02-09 Mohammad Bagheri , Hannu-Pekka Komsa

Industry 4.0 will make manufacturing processes smarter but this smartness requires more environmental awareness, which in case of Industrial Internet of Things, is realized by the help of sensors. This article is about industrial…

Current disposal facilities for coarse-grained waste perform manual sorting of materials with heavy machinery. Large quantities of recyclable materials are lost to coarse waste, so more effective sorting processes must be developed to…

Computer Vision and Pattern Recognition · Computer Science 2025-01-24 Timo Lange , Ajish Babu , Philipp Meyer , Matthis Keppner , Tim Tiedemann , Martin Wittmaier , Sebastian Wolff , Thomas Vögele

The important task of determining the connectivity of gene networks, and at a more detailed level even the kind of interaction existing between genes, can nowadays be tackled by microarraylike technologies. Yet, there is still a large…

Molecular Networks · Quantitative Biology 2007-06-19 Massimo Pica Ciamarra , Gennaro Miele , Leopoldo Milano , Mario Nicodemi , Giancarlo Raiconi

The transformation towards renewable energy and feedstock supply in the chemical industry requires new conceptual process design approaches. Recently, breakthroughs in artificial intelligence offer opportunities to accelerate this…

Machine Learning · Computer Science 2023-08-16 Qinghe Gao , Artur M. Schweidtmann

Rotary Indexing Machines (RIMs) are widely used in manufacturing due to their ability to perform multiple production steps on a single product without manual repositioning, reducing production time and improving accuracy and consistency.…

Artificial Intelligence · Computer Science 2023-05-26 Maria Krantz , Oliver Niggemann

We applied machine learning methods to predict chemical hazards focusing on fish acute toxicity across taxa. We analyzed the relevance of taxonomy and experimental setup, showing that taking them into account can lead to considerable…

Quantitative Methods · Quantitative Biology 2022-05-09 Jimeng Wu , Simone D'Ambrosi , Lorenz Ammann , Julita Stadnicka-Michalak , Kristin Schirmer , Marco Baity-Jesi

We briefly review recent progress in techniques for modeling and analyzing hyperspectral images and movies, in particular for detecting plumes of both known and unknown chemicals. For detecting chemicals of known spectrum, we extend the…

Machine Learning · Statistics 2016-02-01 Yi , Wang , Guangliang Chen , Mauro Maggioni

The use of machine learning algorithms is an attractive way to produce very fast detector simulations for scattering reactions that can otherwise be computationally expensive. Here we develop a factorised approach where we deal with each…

Data Analysis, Statistics and Probability · Physics 2022-07-26 D. Darulis , R. Tyson , D. G. Ireland , D. I. Glazier , B. McKinnon , P. Pauli

The increasing number of product reviews posted online is a gold mine for designers to know better about the products they develop, by capturing the voice of customers, and to improve these products accordingly. In the meantime, product…

Machine Learning · Computer Science 2021-12-20 Michael Saidani , Harrison Kim , Bernard Yannou

The tools and technology that are currently used to analyze chemical compound structures that identify polymer types in microplastics are not well-calibrated for environmentally weathered microplastics. Microplastics that have been degraded…

Machine Learning · Computer Science 2025-01-09 Sheela Ramanna , Danila Morozovskii , Sam Swanson , Jennifer Bruneau

Recent progress in machine learning has sparked increased interest in utilizing this technology to predict the outcomes of chemical reactions. The ultimate aim of such endeavors is to develop a universal model that can predict products for…

Chemical Physics · Physics 2025-07-03 Daniel Julian , Jesús Pérez-Ríos

Machine learning has become an important component for many systems and applications including computer vision, spam filtering, malware and network intrusion detection, among others. Despite the capabilities of machine learning algorithms…

Machine Learning · Statistics 2018-02-14 Andrea Paudice , Luis Muñoz-González , Andras Gyorgy , Emil C. Lupu

Artificial intelligence (AI) has been a topic of major research for many years. Especially, with the emergence of deep neural network (DNN), these studies have been tremendously successful. Today machines are capable of making faster, more…

Computer Vision and Pattern Recognition · Computer Science 2020-01-28 Ibrahim Yilmaz

Despite its fundamental importance and widespread use for assessing reaction success in organic chemistry, deducing chemical structures from nuclear magnetic resonance (NMR) measurements has remained largely manual and time consuming. To…

Chemical Physics · Physics 2023-10-17 Dominik Lemm , Guido Falk von Rudorff , O. Anatole von Lilienfeld

The field of industrial defect detection using machine learning and deep learning is a subject of active research. Datasets, also called benchmarks, are used to compare and assess research results. There is a number of datasets in…

Computer Vision and Pattern Recognition · Computer Science 2023-05-23 Philippe Carvalho , Alexandre Durupt , Yves Grandvalet

Two-dimensional (2D) materials have attracted extensive attention due to their unique characteristics and application potentials. Raman spectroscopy, as a rapid and non-destructive probe, exhibits distinct features and holds notable…

Applied Physics · Physics 2023-12-05 Yaping Qi , Dan Hu , Zhenping Wu , Ming Zheng , Guanghui Cheng , Yucheng Jiang , Yong P. Chen

Chemical multisensor devices need calibration algorithms to estimate gas concentrations. Their possible adoption as indicative air quality measurements devices poses new challenges due to the need to operate in continuous monitoring modes…

Artificial Intelligence · Computer Science 2020-02-14 S. De Vito , E. Esposito , M. Salvato , O. Popoola , F. Formisano , R. Jones , G. Di Francia

In an act of sabotage or terrorism, hazardous material might be released deliberately into the atmosphere to threaten individuals, e.g., those operating critical infrastructure. Hazardous materials in such a scenario include toxic…

Numerical Analysis · Mathematics 2026-03-16 Marco Mattuschka , Jacopo Bonari , Max von Danwitz , Alexander Popp

The development of automated experimental facilities and the digitization of experimental data have introduced numerous opportunities to radically advance chemical laboratories. As many laboratory tasks involve predicting and understanding…