📢 Applications open to join the second edition of the CAMLC workshop, a great opportunity for chemists who want to learn about cheminformatics, automation, and machine learning. September 16-19 in Zaragoza, Spain.
🗓️ Application deadline: February 28
👉🏻 camlcworkshop.github.io/
In our latest featured article, Haas, Hardy, Sowndarya, Adams, Coley, Paton and Sigman demonstrate that descriptors for compounds can be predicted on-the-fly at a high degree of accuracy by using DFT-level libraries as training data for a GNN. Read more: doi.org/10.1039/D4DD00284A
ALT The caption "Conformer-dependent DFT-level descriptor prediction" over three sequential images:
DFT-level descriptor libraries
Graph neural networks
Predicted descriptors
Check out the final version of ROBERT, a great tool to automate some ML tasks! Congrats to the @TheAlegreGroup and especially @DalmauDavid, who’s currently visiting us in Salt Lake City.
ROBERT is officially out!
wires.onlinelibrary.wiley.co…
Ideal tool for chemists (both computational and experimental) who want to implement and automate machine learning protocols in their research.
📚 2 min installation, user interface and tutorials on robert.readthedocs.io/en/lat…
Our semiannual meeting series kicked off yesterday and was a great success. Next week's meeting will again feature presentations on the exciting work being done by C-CAS members. If you haven't already registered, you may do so here: docs.google.com/forms/d/e/1F…
RT. Chemistry and data junkies—honk if you want to join our team as prestigious Azrieli Postdoctoral Scholars and work at the interface of catalysis, machine learning, and uncensored mechanistic bliss. Deadline 18 Nov 2024
azrielifoundation.org/wp-con…
Congrats to fifth year grad student @MoeSamha7 for winning the best oral presentation prize at the “Accelerating catalytic advancements thorough the precision of HTE & calculation” symposium #ACSFall2024 Great work as always! 👏🏻🦾
I’m currently at my first ever conference- @GordonConf Stereochemistry- and I’m so blown away by how supportive all the wonderful chemists are here! I can’t believe I’m so fortunate to be able to talk about how cool the universe is for a JOB! Huge fan of asymmetric catalysis.
Natalie, Moe, and Simone have been presenting their work at the Organic Reactions and Processes #GRCORP. Lots of data science for reaction optimisation, well done!
Throwback to Alex and Avijit presenting their work in collaboration with Will from the Reisman Lab at the CSEO meeting in Caltech a couple of weeks ago. Really exciting science coming soon!