Kate Kelso Huddleston

[Camila Clemente @CamilaMClemente]

🚀 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

https://t.co/jy5dR0ujG1

[Adrian Roitberg 🏳️‍⚧️ @adrian_roitberg]

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

https://t.co/XbfekhzQVX

[Miranda Quintana Group @GroupQuintana]

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

[Miranda Quintana Group @GroupQuintana]

1/4 BitBIRCH, a new method for "Efficient clustering of large molecular libraries", is finally out in @biorxivpreprint: https://t.co/39seArYGn5!
Code available at: https://t.co/gYPqbIsC7J
@kennchem Vicky Jung @khuddzu @lexinc_
#compchem #MachineLearning #drugdesign

[Adrian Roitberg 🏳️‍⚧️ @adrian_roitberg]

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.

[Kate Kelso Huddleston @khuddzu]

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

[Adrian Roitberg 🏳️‍⚧️ @adrian_roitberg]

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

[Kate Kelso Huddleston @khuddzu]

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

[Adrian Roitberg 🏳️‍⚧️ @adrian_roitberg]

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: https://t.co/2vIqfnjPTk

[Adrian Roitberg 🏳️‍⚧️ @adrian_roitberg]

Proud to announce a huge QM data dump for ML training, related to our ANI-2x paper https://t.co/hHjCSZKKwG 1/n

[Olexandr Isayev 🇺🇦🇺🇸 @olexandr]

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

[Kate Kelso Huddleston @khuddzu]

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

[Kate Kelso Huddleston @khuddzu]

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

[Kate Kelso Huddleston @khuddzu]

@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 😂

[Kate Kelso Huddleston @khuddzu]

Sign the petition here. https://t.co/LTjULO9YuI

[Kate Kelso Huddleston @khuddzu]

@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

[Kate Kelso Huddleston @khuddzu]

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

[Kate Kelso Huddleston @khuddzu]

@olexandr 😂😂 I’m a Twitter toddler.

[Olexandr Isayev 🇺🇦🇺🇸 @olexandr]

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! https://t.co/tWhvubb5Zf

[Kate Kelso Huddleston @khuddzu]

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