Digital Discovery, 2023, 2,1259-1268
DOI: 10.1039/D3DD00135K, Perspective

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Richard B. Canty, Brent A. Koscher, Matthew A. McDonald, Klavs F. Jensen
The strict specification required for automatization to efficiently and reproducibly act in familiar domains restricts the flexibility needed for autonomy when exploring new domains, requiring self-driving labs to balance autonomy and automation.
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Digital Discovery, 2023, 2,1577-1588
DOI: 10.1039/D3DD00144J, Paper

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Koichi Handa, Sakae Sugiyama, Michiharu Kageyama, Takeshi Iijima
To precisely predict the intestinal absorption ratio (Fa) at an early stage in the discovery, we combined a data-driven (using chemical structures) and mechanism-based approach (using gastrointestinal unified theoretical framework).
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Digital Discovery, 2023, Advance Article
DOI: 10.1039/D3DD00063J, Paper

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Elena Zamaraeva, Christopher M. Collins, Dmytro Antypov, Vladimir V. Gusev, Rahul Savani, Matthew S. Dyer, George R. Darling, Igor Potapov, Matthew J. Rosseinsky, Paul G. Spirakis
Reinforcement learning accelerates crystal structure prediction by learning a dynamic policy to maximise the reward for exploring new crystal structures.
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Digital Discovery, 2023, Advance Article
DOI: 10.1039/D3DD00099K, Paper

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Joseph R. H. Manning, Lev Sarkisov
Schematic of data pipeline developed in this study, using text mining to extract structured data about published ZIF-8 synthesis protocols, and thereby build information models about the synthesis process.
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Digital Discovery, 2023, Advance Article
DOI: 10.1039/D3DD00166K, Paper

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Dan Guevarra, Kevin Kan, Yungchieh Lai, Ryan J. R. Jones, Lan Zhou, Phillip Donnelly, Matthias Richter, Helge S. Stein, John M. Gregoire
Human researchers multi-task, collaborate, and share resources. HELAO-async is a multi-workflow automation software that helps realize these attributes in materials acceleration platforms.
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Digital Discovery, 2023, Advance Article
DOI: 10.1039/D3DD00128H, Paper

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Mireia Benito Montaner, Matthew R. Penny, Stephen T. Hilton
We describe the development of a digital modular 3D printed continuous flow system to carry out both classical and photochemical synthesis that uses a novel PC based software interface for communication.
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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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