iiinova — where your digital self keeps evolving

Reposted by Ben Cree

Cole Group @colegroupncl.bsky.social · 13/12/2024

Many congratulations to @creechem.bsky.social for passing his PhD viva today! 🎉 And huge thanks to @ppxasjsm.bsky.social & @mikewaring.bsky.social for examining! @chemistryncl.bsky.social @mosmedcdt.bsky.social

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Reposted by Ben Cree

John Gardner @jla-gardner.bsky.social · 09/12/2024

🚨 Introducing graph-pes: a unified framework for building, training and using graph-based machine-learned models of potential energy surfaces! 🚨 #compchem #ML #ChemSky #CompChemSky

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Reposted by Ben Cree

Cole Group @colegroupncl.bsky.social · 06/12/2024

In case you missed it on the other site, we've written up some of our experiences from the CACHE2 hit finding challenge in this blog: cole-group.github.io/2024/09/10/c... Thanks to the organisers for a well-run challenge! @creechem.bsky.social @bieniekmat.bsky.social @nataliejtatum.bsky.social

cole-group.github.io

CACHE Challenge

Recently a team of us from Newcastle University were fortunate enough to enter the second Critical Assessment of Computational Hit-Finding Experiments (CACHE) Challenge. The full team comprised: Ben C...

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