Thomas Summers
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tsummers.bsky.social
Thomas Summers
@tsummers.bsky.social
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Postdoc @ LANL | Computational Chemist
Lanthanides | Enzymes | Cheminformatics
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Reposted by Thomas Summers
jogorges.bsky.social
If you are interested in computing supramolecular complexes, take a look at this article in @PCCP
and see how well CREST and CENSO work for this challenging task: doi.org/10.1039/D2CP... @grimmelab.bsky.social

#compchem
Reliable prediction of association (free) energies of supramolecular complexes with heavy main group elements – the HS13L benchmark set
We introduce a set of 13 supramolecular complexes featuring diverse non-covalent interactions with heavy main group elements (Zn, As, Se, Te, Br, I), high charges (−2 up to +4), and large systems with...
doi.org
January 17, 2025 at 4:08 PM
Reposted by Thomas Summers
greglandrum.bsky.social
Today's #RDKit blog post is a tutorial on editing molecules.
greglandrum.github.io/rdkit-blog/p...
Efficient molecule editing – RDKit blog
For those cases when you need to do a bit of tweaking.
greglandrum.github.io
January 18, 2025 at 4:49 AM
Reposted by Thomas Summers
andresbran.bsky.social
Exciting news! 🔥🤩
The second LLM Hackathon for Applications in Materials Science and Chemistry has resulted in a preprint! 🔥🚀

Check out the paper here arxiv.org/abs/2411.15221 and a short version of all the projects in this Twitter thread twitter.com/BenBlaiszik/...

#AI #AI4Materials #AI4Chem
Reflections from the 2024 Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry
Here, we present the outcomes from the second Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry, which engaged participants across global hybrid locations, resul...
arxiv.org
December 4, 2024 at 8:46 AM