Digital Discovery issue 4 features work by Daniel Olds, et al. on machine learning approaches designed for non-ML-expert light source users. Find out more in the infographic below:
Read the full open-access article here:
“Machine learning enabling high-throughput and remote operations at large-scale user facilities”
We are pleased to announce free desktop seminar to introduce Digital Discovery and share interesting new work in the journal’s scope. In this 100-minute seminar, meet the authors and editors of Digital Discovery and learn about the exciting experimental and computational work being performed to accelerate scientific progress.
If you’re interested in either seminar but can’t make the date, register your interest and we’ll send you a link to the recording afterwards.
(Update 20 October 2022 – The recording of this webinar is now available to view at this link.)
Wednesday 12 October, 1700 JST / 1600 CST / 1330 IST / 1000 CEST / 0900 BST
| Professor Yuya Oaki
Keio University, Japan Title: “Sparse modeling for small data toward digital discovery.” |
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| Professor Xi Zhu
The Chinese University of Hong Kong, China Title: “Towards the digitalization of chemical experiments.” |
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| Dr Sukriti Singh
University of Cambridge, United Kingdom Title: “Transfer learning for reaction outcome prediction with limited data.” |
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| Prof. Emma Schymanski
University of Luxembourg, Luxembourg Title: “Extraction of chemical structures from literature and patent documents using open access chemistry toolkits: a case study with PFAS.” |
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Digital Discovery issue 3 features work by Teresa Head-Gordon, et al. on NewtonNet, summarised in this new infographic!
Read the full article here:
Digital Discovery issue 3 features work by Ryo Tamura, Koji Tsuda, et al. on SLEPA, summarised in this new infographic!
Read the full article here:
“Self-learning entropic population annealing for interpretable materials design”
Jiawen Li, Jinzhe Zhang, Ryo Tamura and Koji Tsuda, Digital Discovery, 2022, 1, 295–302, DOI: 10.1039/D1DD00043H
Digital Discovery is pleased to support the Ultra-large Chemical Libraries meeting organised by RSC CICAG, to be held on the 10th of August 2022 at our headquarters in Burlington House, London, UK. If you’d like to submit a poster, please note that the abstract deadline is the 2nd of June!
Find out more about this event, and how to register, on its events page, and find the speaker list at its web site.
We’re excited to share this new infographic about RegioML, work that was published in Digital Discovery issue 2. Read the entire open-access article at:
“Consideration of predicted small-molecule metabolites in computational toxicology”
Nicolai Ree, Andreas H. Göller and Jan H. Jensen, Digital Discovery, 2022, 1, 108–114, DOI:10.1039/D1DD00032B
Discover more about this research in the open access article:
“Consideration of predicted small-molecule metabolites in computational toxicology”
Miriam Mathea, Johannes Kirchmair et al., Digital Discovery, 2022, 1, 158–172. DOI:10.1039/D1DD00018G
We’re pleased to share a recording of our first Desktop Seminar, held on 29 March. View the seminar here find out more about the journal, and the research of our editors and authors! We look forward to holding further Desktop Seminars in the near future.
Find out more in the open access article:
“Convergence acceleration in machine learning potentials for atomistic simulations”
Wissam A. Saidi et al., Digital Discovery, 2022, 1, 61–69. DOI:10.1039/D1DD00005E
Find out more in the free-to-read open access article:
Sparse modeling for small data: case studies in controlled synthesis of 2D materials
Yuya Oaki et al., Digital Discovery, 2022, 1, 26–34. DOI:10.1039/D1DD00010A
