Digital Discovery, 2023, Advance Article
DOI: 10.1039/D3DD00103B, Paper

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Jan G. Rittig, Kobi C. Felton, Alexei A. Lapkin, Alexander Mitsos
Gibbs–Duhem-informed neural networks provide a flexible hybrid approach to predicting binary activity coefficients with both high accuracy and thermodynamic consistency.
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Digital Discovery, 2023, Advance Article
DOI: 10.1039/D3DD00115F, Paper

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Naruki Yoshikawa, Kourosh Darvish, Mohammad Ghazi Vakili, Animesh Garg, Alán Aspuru-Guzik
We propose an economical 3D-printed pipette, which aims to overcome the limitations of two-finger robot grippers. It enables general-purpose robot arms to achieve high precision in liquid transfer tasks that is comparable to commercial devices.
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Digital Discovery, 2023, Advance Article
DOI: 10.1039/D3DD00159H, Paper

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Shu Huang, Jacqueline M. Cole
ChemDataWriter automatically generates literature reviews via artificial intelligence that suggests potential book content, by retrieving and re-ranking relevant papers that the user has provided as input, and summarising and paraphrasing the text within these papers.
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Digital Discovery, 2023, Accepted Manuscript
DOI: 10.1039/D3DD00110E, Paper

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Benjamin Kachkowski Weiser, Jérôme Genzling, Mihai Burai Patrascu, Ophélie Rostaing, Nicolas Moitessier
A significant portion of the oxidative metabolism carried out by the human body is accomplished by six Cytochrome P450 (CYP) enzymes. The binding of small molecules to these enzymes affects...
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Digital Discovery, 2023, Accepted Manuscript
DOI: 10.1039/D3DD00069A, Paper

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Denise Slenter, Martina Kutmon, Chris T. Evelo, Egon Willighagen
Metabolomics data analysis for phenotype identification commonly reveals only a small set of biochemical markers, often containing overlapping metabolites for individual phenotypes. Differentiation between distinctive sample groups requires understanding the...
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Digital Discovery, 2023, Accepted Manuscript
DOI: 10.1039/D3DD00112A, Paper

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Kevin G. Yager
Large language models (LLMs) have emerged as powerful machine-learning systems capable of handling a myriad of tasks. Tuned versions of these systems have been turned into chatbots that can respond...
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Digital Discovery, 2023, Advance Article
DOI: 10.1039/D3DD00123G, Paper

Open Access

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Hassan Harb, Sarah N. Elliott, Logan Ward, Ian T. Foster, Stephen J. Klippenstein, Larry A. Curtiss, Rajeev Surendran Assary
We present a comprehensive, in silico-based discovery approach to identifying novel liquid organic hydrogen carrier (LOHC) candidates using cheminformatics methods and quantum chemical calculations.
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