Archive for November, 2023

Research infographic – Evaluating the roughness of structure–property relationships using pretrained molecular representations

27 Nov 2023

Work by Coley et al. features in the next Digital Discovery infographic, which introduces  a reformulation of the roughness index (ROGI) to help understand the roughtness of QSPR surfaces created by new models.

An infographic summarising the linked article.

Get the whole story in their article, available open access:

Evaluating the roughness of structure–property relationships using pretrained molecular representations

David E. Graff, Edward O. Pyzer-Knapp, Kirk E. Jordan, Eugene I. Shakhnovich and Connor W. Coley, Digital Discovery, 2023, 2, 1452–1460

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Research infographic – Driving school for self-driving labs

22 Nov 2023

Our latest research infographic shares Snapp and Brown’s heuristic framework for defining the operaiton of self-driving labs.

An infographic summarising the linked article

Find out more in their open access article here:

Driving school for self-driving labs

Kelsey L. Snapp and Keith A. Brown, Digital Discovery, 2023, 2, 1620–1629, DOI: 10.1039/D3DD00150D

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Research infographic – Feature selection in molecular graph neural networks based on quantum chemical approaches

06 Nov 2023

Discover new research on feature selection for molecular systems in this new infographic:

An infographic summarising the linked article

Read the open access full article at the link below:

Feature selection in molecular graph neural networks based on quantum chemical approaches

Daisuke Yokogawa and Kayo Suda, Digital Discovery, 2023, 2, 1089–1097, DOI: 10.1039/D3DD00010A

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