Our newest research infographic shares work by Brown et al. from Digital Discovery issue 5, on a crystallisation classification system and its corresponding database:
Read the full open-access article here:
Author Archive
Research infographic – “Machine learning enabling high-throughput and remote operations at large-scale user facilities”
19 Oct 2022
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”
Research infographic – “NewtonNet: a Newtonian message passing network for deep learning of interatomic potentials and forces”
08 Aug 2022
Digital Discovery issue 3 features work by Teresa Head-Gordon, et al. on NewtonNet, summarised in this new infographic!
Read the full article here:
Research infographic – “Self-learning entropic population annealing for interpretable materials design”
11 Jul 2022
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
Ultra-large Chemical Libraries Meeting: Poster deadline approaching!
24 May 2022
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.
Research infographic – “RegioML: predicting the regioselectivity of electrophilic aromatic substitution reactions using machine learning”
23 May 2022
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
Research infographic – “Consideration of predicted small-molecule metabolites in computational toxicology”
09 May 2022
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
View the 29 March Desktop Seminar
11 Apr 2022
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.
Research infographic – “Convergence acceleration in machine learning potentials for atomistic simulations”
05 Apr 2022
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
Research infographic – “Sparse modeling for small data: case studies in controlled synthesis of 2D materials”
05 Apr 2022
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