Author Archive

Research infographic – Semi-supervised machine learning workflow for analysis of nanowire morphologies from transmission electron microscopy images

Nanomaterial research often involves characterising structures through microscopy which could be accelerated by automation. This new infographic describes a new workflow by Jayaraman et al. for analysing nanowire morphologies.

An infographic describing the linked article

Read the full open access article here:

Semi-supervised machine learning workflow for analysis of nanowire morphologies from transmission electron microscopy images

Shizhao Lu, Brian Montz, Todd Emrick and Arthi Jayaraman, Digital Discovery, 2022, 1, 816–833, DOI: 10.1039/D2DD00066K

Research infographic – Plot2Spectra: an automatic spectra extraction tool

We’re pleased to share a new research infographic describing Plot2Spectra, a tool for digitising published spectroscopy data, by Jiang, Chan et al. in issue 5:

A research infographic describing the linked paper

Read the full open access article here:

Plot2Spectra: an automatic spectra extraction tool

Weixin Jiang, Kai Li, Trevor Spreadbury, Eric Schwenker, Oliver Cossairt and Maria K. Y. Chan, Digital Discovery, 2022, 1, 719–731. DOI: 10.1039/D1DD00036E

Research infographic – “Data mining crystallization kinetics”

Our newest research infographic shares work by Brown et al. from Digital Discovery issue 5, on a crystallisation classification system and its corresponding database:

An infogrpahic describing the research in the linked paper

Read the full open-access article here:

Data mining crystallization kinetics

Research infographic – “Machine learning enabling high-throughput and remote operations at large-scale user facilities”

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:

A research infographic describing the linked paper

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”

An infographic describing the research in the linked paper

Digital Discovery issue 3 features work by Teresa Head-Gordon, et al. on NewtonNet, summarised in this new infographic!

Read the full article here:

“NewtonNet: a Newtonian message passing network for deep learning of interatomic potentials and forces”

Research infographic – “Self-learning entropic population annealing for interpretable materials design”

An infographic summarising the paper linked to in this post

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!

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”

An infographic describing the research in the paper at DOI 10.1039/D1DD00032B

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”

An infographic describing the paper "Consideration of predicted small-molecule metabolites in computational toxicology", DOI 10.1039/D1DD00018G

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

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.