@khuddzu profile picture
Kate Kelso Huddleston @khuddzu
Joined November 2019
  • Tweets 26
  • Following 111
  • Followers 65
2 Photos and videos
Kate Kelso Huddleston retweeted
Camila Clemente@CamilaMClemente
5 Mar 2025
๐Ÿš€ we introduce an innovative ML-based multiscale modeling approach with full electrostatic coupling, now implemented in Amberโ€”it's out! @adrian_roitberg @JSemelak @jsgrassano @DruSalva @nanolebrero @DarioEstrin @NachoPickering @khuddzu @adrian_roitberg pubs.acs.org/doi/10.1021/acsโ€ฆ

Advancing Multiscale Molecular Modeling with Machine Learning-Derived Electrostatics

We introduce an innovative machine learning (ML)-based framework for multiscale molecular modeling in which the ML subsystem is treated as an electrostatic entity interacting with its molecular...

pubs.acs.org
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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/chemrxivโ€ฆ

Advancing Multiscale Molecular Modeling with Machine Learning-Derived Electrostatics | ChemRxiv

We introduce an innovative machine learning (ML)-based framework for multiscale molecular modeling, in which the ML subsystem is treated as an electrostatic entity interacting with its molecular...

chemrxiv.org
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Kate Kelso Huddleston retweeted
Miranda Quintana Group@GroupQuintana
25 Sep 2024
New group photos just dropped! @carlosevmoura @LokhandeRugwed @kennchem Vic @lexinc_ @khuddzu @krisztina_zs42 @QPratz_chem @UFChemistry
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Kate Kelso Huddleston retweeted
Miranda Quintana Group@GroupQuintana
12 Aug 2024
1/4 BitBIRCH, a new method for "Efficient clustering of large molecular libraries", is finally out in @biorxivpreprint: biorxiv.org/content/10.1101/โ€ฆ! Code available at: github.com/mqcomplab/bitbircโ€ฆ @kennchem Vicky Jung @khuddzu @lexinc_ #compchem #MachineLearning #drugdesign

Efficient clustering of large molecular libraries

The widespread use of Machine Learning (ML) techniques in chemical applications has come with the pressing need to analyze extremely large molecular libraries. In particular, clustering remains one...

biorxiv.org
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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.
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Introducing the amazing Kate Huddleston @khuddzu PhD #30 from the Roitberg group.
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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/aiqm

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

Extending the Applicability of the ANI Deep Learning Molecular Potential to Sulfur and Halogens

Machine learning (ML) methods have become powerful, predictive tools in a wide range of applications, such as facial recognition and autonomous vehicles. In the sciences, computational chemists and...

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Kate Kelso Huddleston retweeted
Olexandr Isayev ๐Ÿ‡บ๐Ÿ‡ฆ๐Ÿ‡บ๐Ÿ‡ธ
@olexandr
18 Jul 2022
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! ๐ŸŽ‰๐ŸŽ‚ Organized by @gpusciguy and @sun9823
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Anyone else watching the Roadto270 map with the anxiety of a thousand energizer bunnies?
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Sign the petition here. runwithmaud.com/
Kate Kelso Huddleston retweeted
Olexandr Isayev ๐Ÿ‡บ๐Ÿ‡ฆ๐Ÿ‡บ๐Ÿ‡ธ
@olexandr
7 Feb 2020
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/Extendโ€ฆ
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Kate Kelso Huddleston retweeted
Summer Rankin@DrSummerRankin
6 Nov 2019
Take pics of your hotel room to help fight human trafficking. Every pic helps. Traffickcam is the app #GTCDC @BoozDataScience @MyFavMurder play.google.com/store/apps/dโ€ฆ
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Cammy Abernathy representing @UF in The AI Impact: Preparing Higher Education for Industry 4.0 panel at @nvidia GTC! #GTCDC #GTC19 #GTCDCWomen
NVIDIA AI
@NVIDIAAI
6 Nov 2019
Higher Ed Panel Takeaway at #GTC19 - In order to prepare students to be successful in #datascience, educational institutions need to invest in tools, technology and develop programs that provide them the skills they need. Start your work in data science with these free resources
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Kate Kelso Huddleston retweeted
NVIDIA AI
@NVIDIAAI
6 Nov 2019
From demos to talks to #deeplearning training, #GTC19 is the place to be to learn the latest on #AI applications. See the clip to catch some the action and here nvda.ws/2Ng1KFl to learn what you can learn at GTC DC.
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Demos | Talks | Training - GTC DC 2019

nvidia.com
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Getting pumped about the future of AI and excited for 5G after hearing this Keynote! #Nvidia #GTCDC #GTC19 #GTCDCWomen #GTC19Women #womeninAI
NVIDIA AI
@NVIDIAAI
5 Nov 2019
Announcing the United States Postal Service โ€” the worldโ€™s largest delivery service, with 146 billion pieces of mail processed and delivered annuallyโ€”is adopting NVIDIA #AI technology to process mail 10x faster. #GTC19
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Fortunate to be a part of this great program and to meet and learn from such amazing women. #GTCDC #GTC19 #GTCDCWomen
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