1. Bayesian optimization in continuous spaces via virtual process embeddings. (4th November 2022) Authors: Valleti, Mani; Vasudevan, Rama K.; Ziatdinov, Maxim A.; Kalinin, Sergei V. Journal: Digital discovery Issue: Volume 1:Number 6(2022) Page Start: 910 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
2. Data-driven generation of perturbation networks for relative binding free energy calculations. (14th October 2022) Authors: Scheen, Jenke; Mackey, Mark; Michel, Julien Journal: Digital discovery Issue: Volume 1:Number 6(2022) Page Start: 870 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
3. Front cover. (1st December 2022) Journal: Digital discovery Issue: Volume 1:Number 6(2022) Page Start: 747 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
4. Inside front cover. (1st December 2022) Journal: Digital discovery Issue: Volume 1:Number 6(2022) Page Start: 748 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
5. Contents list. (1st December 2022) Journal: Digital discovery Issue: Volume 1:Number 6(2022) Page Start: 749 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
6. Random projections and kernelised leave one cluster out cross validation: universal baselines and evaluation tools for supervised machine learning of material properties. (29th September 2022) Authors: Durdy, Samantha; Gaultois, Michael W.; Gusev, Vladimir V.; Bollegala, Danushka; Rosseinsky, Matthew J. Journal: Digital discovery Issue: Volume 1:Number 6(2022) Page Start: 763 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
7. DeepAC – conditional transformer-based chemical language model for the prediction of activity cliffs formed by bioactive compounds. (2nd November 2022) Authors: Chen, Hengwei; Vogt, Martin; Bajorath, Jürgen Journal: Digital discovery Issue: Volume 1:Number 6(2022) Page Start: 898 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
8. Ranking the synthesizability of hypothetical zeolites with the sorting hat. (19th October 2022) Authors: Helfrecht, Benjamin A.; Pireddu, Giovanni; Semino, Rocio; Auerbach, Scott M.; Ceriotti, Michele Journal: Digital discovery Issue: Volume 1:Number 6(2022) Page Start: 779 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
9. Back cover. (1st December 2022) Journal: Digital discovery Issue: Volume 1:Number 6(2022) Page Start: 944 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
10. Semi-supervised machine learning workflow for analysis of nanowire morphologies from transmission electron microscopy images. (27th September 2022) Authors: Lu, Shizhao; Montz, Brian; Emrick, Todd; Jayaraman, Arthi Journal: Digital discovery Issue: Volume 1:Number 6(2022) Page Start: 816 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗