12 papers · ranked by Valyu relevance
Authors not listed
X-ray diffraction (XRD) is an immediate and powerful characterization technique that provides detailed information on the lattice structure and long-range order in crystalline materials. In recent decades, the quality and quantity of available crystal structure data has exploded, in large part due to the advent of…
Authors not listed
The analysis of nonadiabatic molecular dynamics (NAMD) data presents significant challenges due to its high dimensionality and complexity. To address these issues, we introduce ULaMDyn, a Python-based, open-source package designed to automate the unsupervised analysis of large datasets generated by NAMD simulations.…
Authors not listed
Recent advances in artificial intelligence have significantly improved spectral data analysis. In this study, we used unsupervised machine learning to classify chemical compounds based on infrared (IR) spectral images, without relying on prior chemical knowledge. The potential of machine learning for chemical…
Muhammad Hanzla, Abdul Rehman Shinwari
Machine Learning (ML) can be defined as a class of Artificial Intelligence for automated data analysis, which is capable of detecting patterns in data. The extracted patterns can be used to predict un-known data or to assist in decision-making processes under uncertainty. Recent advances in experimental and…
Authors not listed
Assessing the susceptibility of stainless steel (SS) to pitting corrosion remains challenging due to the difficulty in identifying nanometre-scale imperfections in the passive surface films. Traditional analytical methods are costly, time-consuming, and limited to model systems with adequate signal-to-noise ratios. We…
Eftychia Eva Kontou, Axel Walter, Oliver Alka, Julianus Pfeuffer + 5 more
Metabolomics experiments generate highly complex datasets, which are time and work-intensive, sometimes even error-prone if inspected manually. Therefore, new methods for automated, fast, reproducible, and accurate data processing and dereplication are required. Here, we present UmetaFlow, a computational workflow for…
Victor H. R. Nogueira, Rishabh Sharma, Rafael V. C. Guido, Michael J. Keiser
As efforts to improve the robustness of molecular representations advance, so does the need for methods to test and validate them. We use a Variational Auto-Encoder (VAE), an unsupervised deep learning model, to generate anomalous samples of a well-known molecular string format called SELF-referencIng Embedded Strings…
Authors not listed
Artificial intelligence (AI) is reshaping scientific research by accelerating discovery and enabling the analysis of complex data that traditional methods struggle to handle. This review examines over 310,000 journal articles and patents from the CAS Content Collection (2015–2025), with a focus on, biomedical research…
Jochen Sieg, Christian Wolfgang Feldmann, Jennifer Hemmerich, Conrad Stork + 3 more
The open-source package scikit-learn provides various machine learning algorithms and data processing tools, including the Pipeline class, which allows users to prepend custom data transformation steps to the machine learning model. We introduce the MolPipeline package, which extends this concept to chemoinformatics by…
Heeseung Lee, Daeho Kim, Heyin Lee, Namyoung Gwak + 6 more
- 1. Computational Science Research Center, Korea Institute of Science and Technology, Seoul 02792, Republic of Korea - 2. Department of Materials Science and Engineering, Korea University, 145 Anam-ro, Seoul 02841, Republic of Korea - 3. Department of Chemical and Biological Engineering, Korea University, Seoul 02841…
Kevin Mildau, Christoph Büschl, Jürgen Zanghellini, Justin J.J. van der Hooft
Computational metabolomics workflows have revolutionized the untargeted metabolomics field. However, the organization and prioritization of metabolite features remains a laborious process. Organizing metabolomics data is often done through mass fragmentation-based spectral similarity grouping, resulting in feature sets…
Jie Chen, Hengrui Zhang, Carolin Wahl, Wei Liu + 4 more
A bottleneck in high-throughput nanomaterials discovery is the pace at which new materials can be structurally characterized. Although current machine learning (ML) methods show promise for the automated processing of electron diffraction patterns (DPs), they fail in high-throughput experiments where DPs are collected…