9 papers · ranked by Valyu relevance
Authors not listed
Effective visualization of complex synthesis routes is critical for computeraided synthesis planning (CASP), yet current solutions are limited in scope, integration flexibility, and chemical intuition. We introduce RouteWise, a versatile, containerized web application designed to address these unmet needs. Its modular…
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The nanosafety domain has seen significant advancements in data generation and sharing, yet challenges remain in ensuring data interoperability and reuse. This article focuses on developing a semantic interoperability framework for nanosafety data to maximize the FAIRness (Findability, Accessibility, Interoperability…
Mahnoor Zulfiqar, Michael R. Crusoe, Birgitta König-Ries, Christoph Steinbeck + 2 more
Scientific workflows facilitate the automation of data analysis tasks by integrating various software and tools executed in a particular order. To enable transparency and reusability in workflows, it is essential to implement the FAIR principles. Here, we describe our experiences implementing the FAIR principles for…
Yasin El Abiead, Michael Strobel, Thomas Payne, Eoin Fahy + 13 more
Public untargeted metabolomics data is a growing resource for metabolite and phenotype discovery; however, accessing and utilizing these data across repositories pose significant challenges. Therefore, we've developed pan-repository universal identifiers and harmonized cross-repository metadata. This novel ecosystem…
Michael Statt, Brian Rohr, Dan Guevarra, Ja'Nya Breeden + 2 more
Materials knowledge is inherently hierarchical. While high-level descriptors such as composition and structure are valuable for contextualizing materials data, the data must ultimately be considered in the context of its low-level acquisition details. Graph databases offer an opportunity to represent hierarchical…
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Natural language processing with the help of large language models such as ChatGPT has become ubiquitous in many software applications and allows users to interact even with complex hardware or software in an intuitive way. The recent concepts of Self-Driving Labs and Material Acceleration Platforms stand to benefit…
Jan Range, Colin Halupczok, Jens Lohmann, Neil Swainston + 6 more
EnzymeML is an XML–based data exchange format that supports the comprehensive documentation of enzymatic data by describing reaction conditions, time courses of substrate and product concentrations, the kinetic model, and the estimated kinetic constants. EnzymeML is based on the Systems Biology Markup Language, which…
Ammar Ammar, Chris Evelo, Egon Willighagen
New nanomaterials improve our society. Understanding their effects on biological systems is of importance to improve our understanding of their properties and safety. However, reusability of previously produced data to help developing computational risk assessment tools is still limited, due to the inconsistency in…
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The discoverability and reusability of data is critical for machine learning to drive new discovery in the chemical sciences, and the ‘FAIR Guiding Principles for scientific data management and stewardship’ provide a measurable set of guidelines that can be used to ensure the accessibility of reusable data. We…