Kate Kelso Huddleston

🚀 we introduce an innovative ML-based multiscale modeling approach with full electrostatic coupling, now implemented in Amber—it's out! @adrian_roitberg @JSemelak @jsgrassano @DruSalva @nanolebrero @DarioEstrin @NachoPickering @khuddzu @adrian_roitberg pubs.acs.org/doi/10.1021/ac…

Very proud of this work, ML/MM with full electrostatic coupling, Collaboration between UF and U of Buenos Aires. @pickering @JSemelak @jsgrassano @CamilaMClemente @DruSalva @nanolebrero @DarioEstrin @NachoPickering @khuddzu chemrxiv.org/engage/chemrxi…

New group photos just dropped! @carlosevmoura @LokhandeRugwed @kennchem Vic @lexinc_ @khuddzu @krisztina_zs42 @QPratz_chem @UFChemistry

1/4 BitBIRCH, a new method for "Efficient clustering of large molecular libraries", is finally out in @biorxivpreprint: biorxiv.org/content/10.110…! Code available at: github.com/mqcomplab/bitb… @kennchem Vicky Jung @khuddzu @lexinc_ #compchem #MachineLearning #drugdesign

I decided not to attend the ACS meeting this year and I am regretting it! Seems like a great program ! But, the Roiberg group will be there in force. Go and learn what we are up to.

@adrian_roitberg Thanks @adrian_roitberg I couldn’t have asked for a better PI and mentor! It’s an honor to be number 30!

Introducing the amazing Kate Huddleston @khuddzu PhD #30 from the Roitberg group.

@gpusciguy @adrian_roitberg @Zubatyuk @olexandr @NachoPickering Thanks! Right back at ya! Glad to finally have it out there.

@adrian_roitberg @khuddzu @Zubatyuk @olexandr @NachoPickering Good job @khuddzu !

Proud to announce a huge QM data dump for ML training, related to our ANI-2x paper pubs.acs.org/doi/10.1021/ac… 1/n

Great work by Kate Huddleston @khuddzu to put all of this together. Over 47 million single point calculations at different levels of theory, for organic molecules containing C,H,N,O,S,F and Cl. @gpusciguy @Zubatyuk @olexandr @NachoPickering Find it at: zenodo.org/communities/ai…

Hey #compchem friends, the cat is out of the bag! If you are coming to #ACSFall2022 in Chicago please join @adrian_roitberg & Co for @ACSCOMP anniversary symposium! 🎉🎂 Organized by @gpusciguy and @sun9823

@GroupQuintana I prefer to work in kcal/mol, but I can’t really give quantitative results. However, qualitatively....

@katekelsodavis How many kJ/mol are we talking about? It can be a stressful time but we should always use SI units!

Anyone else watching the Roadto270 map with the anxiety of a thousand energizer bunnies?

@AravindaMunasin @harari_yuval Yes! Very fascinating! I need to pick this book back up. I had to stop around the middle of the agricultural revolution because it started to make me sad 😂

"Sapiens" by @harari_yuval has been an eyeopening story for me so far!! Discussion on how "wheat domesticated humans" is truly amazing!

Sign the petition here. runwithmaud.com

@SamHarrisOrg Outline the importance of making lifestyle changes even if you aren’t worried for yourself. Maybe, a lot of your fan base tends to be younger or middle aged so we might not be at high risk of experiencing the harsh reality of this pandemic. Not just protecting yourself but others

@olexandr Lol this will be me celebrating becoming a google scholar toddler as well!

New @ChemRxiv preprint: ANI-2x #DeepLearning molecular potential, now with sulfur and halogens! Collab work with @gpusciguy @Zubatyuk @adrian_roitberg #compchem #machinelearning P.S. Also long overdue paper! chemrxiv.org/articles/Exten…

@olexandr 😂😂 I’m a Twitter toddler.

Ugh... Work by @katekelsodavis too! Did not know that Kate is on Twitter:/

@AlHendiify Pee Wee’s Big Adventure. Large Marge was my demon.