15 papers · ranked by Valyu relevance
Aaron Liu, Myeongyeon Lee, Rahul Venkatesh, Jessica Bonsu + 4 more
Polymer-based semiconductors and organic electronics encapsulate a significant research thrust for informatics-driven materials development. However, device measurements are described by a complex array of design and parameter choices, many of which are sparsely reported. For example, the mobility of a polymer-based…
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…
Madeleine Leger, Jiangfeng Guo, Bryce MacMillan, Hatem Titi + 3 more
We present a new methodology for real-time observation of mechanochemical transformations, based on a magnetic resonance method in which T1-T2 relaxation time correlation maps are used to track the formation of the popular metal-organic framework (MOF) materials Zn-MOF-74 and ZIF-8. This two-dimensional (2D) relaxation…
Adarsh Arun, Jana Weber, Zhen Guo, Alexei Lapkin
As the chemical sector looks to decarbonize, one promising solution is the utilization of bio-feedstocks and biowaste to produce functional molecules. There is, therefore, great interest in understanding how and where to integrate these resources within chemical supply chains. To assist such efforts, screening…
Authors not listed
Photocatalytic overall water splitting is a promising pathway to green hydrogen but also presents unique research challenges due to the need to detect both gaseous products (H2 and O2). While gas chromatography (GC) is the most commonly employed method in this context, it faces multiple shortcomings: low time…
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We present TAPAS (Transient Absorption Processing and Analysis Software), an open-source, Python-based graphical platform that covers the entire transient absorption (TA) workflow, from raw data import and preprocessing to visualization, global and target fitting, and statistical evaluation. Users operate TAPAS through…
Rama El-khawaldeh, Mason Guy, Finn Bork, Nina Taherimakhsousi + 6 more
This work presents a generalizable computer vision (CV) and machine learning model that is used for automated real-time monitoring and control of a diverse array of workup processes. Our system simultaneously monitors multiple physical parameters (e.g., liquid level, homogeneity, turbidity, solid, residue, and color)…
Maximilian Mann, Bowen Zhang, Samuel Tonkin, Christopher Gibson + 3 more
The reaction between sulfur and dicyclopentadiene was optimised to form a shelf stable and soluble low molecular weight oligomer. After a simple curing process at 140 °C the material was rendered insoluble and resistant to acids and solvents. Taking advantage of the soluble oligomer, a metal surface was coated with the…
Michael Statt, Kristopher Brown, Santosh Suram, Linda Hung + 3 more
In this work, we present DBgen, a Python library that provides a framework for defining extract-transform-load (ETL) pipelines to create and populate SQL databases. DBgen is most useful when the underlying data has complex relationships, requires multi-step analysis, is large-scale, and the type of data being collected…
Authors not listed
Kinetic modeling is essential for predicting changes in food quality during processing and storage. This study evaluates the application of physics-informed neural networks (PINN) for food kinetic modeling, integrating kinetic insights into neural network frameworks. Based on three case studies, namely seed drying…
Mamadou Kalan DIALLO
Owing to the worldwide mass growth and environmental global changes, the development of sustainable materials for advanced technologies must be accelerated to satisfy the mankind needs and as well as limit the impact of climate change. So, going to this sense, here, it is discussed the valorization of an earth rich…
Yuanqing Lu, Timur Fazletdinov, Zhiwen Pan, Katrin Wondraczek + 1 more
The synthesis of nanoscale particles and particle aggregates from liquid or gaseous precursors is affected by a variety of trade-off relations, for example, in terms of product composition, yield, or energy efficiency. Machine-supported process evaluation and learning (ML) of these relations enables optimization…
Authors not listed
Rapid and robust simulation of chemical processes is critical to conduct process design, optimization, techno-economic analysis, and sustainability analysis. Yet, efficiently solving simulation models remains a challenge due to the highly coupled and nonlinear nature of the underlying algebraic equations that capture…
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When producing plant-protein-based meat analogues via high moisture extrusion (HME), the structure of extrudates is determined by complex interactions between ingredient composition and processing conditions. To facilitate consumers in their transition towards a diet higher in plant-based proteins, the food industry…
Polina Yaseneva, Wadood Hamad, Zhimian Hao
Favorable functional properties of cellulose nanocrystals (CNCs) in several end-use application areas, as well as its 'green' credential as a bio-based material stimulate significant interest in scaling up the manufacture of CNCs. As in any other process, there exist several design options for the overall process and…