Our next infographic presents work from Rieger et al., using explainability and uncertainty to efficiently predict battery degradation and end-of-life.
Find out more in their full open-access article:
Author Archive
Research infographic – Cell morphology-guided de novo hit design by conditioning GANs on phenotypic image features
05 Apr 2023
We’re pleased to share this new infographic on work from Marin Zapata et al., showing that phenotypic features of cell images can guide a GAN to drug candidates:
Read the full open access article here:
Cell morphology-guided de novo hit design by conditioning GANs on phenotypic image features
Paula A. Marin Zapata, Oscar Méndez-Lucio, Tuan Le, Carsten Jörn Beese, Jörg Wichard, David Rouquié and Djork-Arné Clevert, Digital Discovery, 2023, 2, 91–102, DOI: 10.1039/D2DD00081D
Research infographic – A fully automated platform for photoinitiated RAFT polymerization
15 Mar 2023
The first infographic from Digital Discovery volume 2 highlights a paper from Gormley et al. on a fully automated system for synthesising new polymers. The automated lab includes independent control of each reaction in a well plate using a custom light box.
Read the full article, open access, here:
A fully automated platform for photoinitiated RAFT polymerization
Research infographic – Deep learning for enantioselectivity predictions in catalytic asymmetric β-C–H bond activation reactions
31 Jan 2023
Machine-learning prediction of enantioselectivity of C-H bond activation reactions is the focus of this infographic, on an exciting new paper by Hoque and Sunoj:
Find out more in the full article below!
Research infographic – Operator-independent high-throughput polymerization screening based on automated inline NMR and online SEC
23 Jan 2023
Our newest research infographic shares research by Junkers et al., demonstrating the use of automation to reduce operator-to-operator inconsistencies in high-throughput RAFT screening while improving efficiency.
Read the full open access article here:
Digital Discovery, 2022, 1, 519–526, DOI: 10.1039/D2DD00035K
Research infographic – Semi-supervised machine learning workflow for analysis of nanowire morphologies from transmission electron microscopy images
16 Jan 2023
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.
Read the full open access article here:
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
09 Jan 2023
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:
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”
06 Dec 2022
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:
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: