iiinova — where your digital self keeps evolving

Ignacio Pickering @ignaciopickering.bsky.social · 02/09/2026

Congratulations Adrian Roitberg, @adrianroitberg.bsky.social, for the highly prestigious 2027 ACS National Award for Computers in Chemical and Pharmaceutical Research! I feel very grateful for having had you as my advisor during my PhD. This award is very well deserved! cen.acs.org/acs-news/acs...

cen.acs.org

ACS names 2027 National Award winners

The winners are being acknowledged for their outstanding achievements in chemistry across various fields in the discipline

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Reposted by Ignacio Pickering

Olexandr Isayev 🇺🇦 🇺🇸 @olexandr.bsky.social · 09/04/2026

🚨 AIMNet2 MLIP models are now available on @huggingface 😊 Check it out: huggingface.co/isayevlab and updated documentation: isayevlab.github.io/aimnetcentral/… #compchem #compchemsky #chemsky

huggingface.co

isayevlab (Isayev Lab at CMU)

AI4Science and Science4AI

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Reposted by Ignacio Pickering

Adrian Roitberg @adrianroitberg.bsky.social · 01/05/2026

Amber/26 and AmberTools/26 has been released! Lots of new features added. As always, free to academic, and now with new licensing options for industry. Go give it a try ! ambermd.org

ambermd.org

The Amber Molecular Dynamics Package

Amber is a package of programs for molecular dynamics simulations of proteins and nucleic acids

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Reposted by Ignacio Pickering

Miranda-Quintana group @groupquintana.bsky.social · 09/04/2026

Nothing like #iChem to process ultra-large chemical libraries! github.com/mqcomplab/iC...

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