@XinGroup_VT Profile picture

Hongliang Xin

@XinGroup_VT

Computational Catalysis; Machine Learning; Materials Informatics

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Bumped into a fully geared-up Carsten @TheSieversGroup at the DOE PI meeting. Someone is clearly ready to hit the ground running today. #DOEscience #Catalysis

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We have made the recordings available on YouTube. You can access them through the following: shorturl.at/Oyxjj. Thanks to all speakers for your invaluable contributions to this collection of knowledge! @johnkitchin @TheorHetCatICIQ @nschweitz1

What a week! The AIMED Workshop on Heterogeneous Catalysis was a remarkable success after nearly a year of prep. We couldn't have picked a better time - the excitement is at an all-time high, with two Nobel Prizes recognizing AI and fueling the momentum for scientific discovery!

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Congratulations to Liping @lipingliu0807 @VT_ChE and all the students!

It's that time of year, we're ready to kick off the annual AIChE Fall meeting @ChEnected, so help us start off on a high note and meet our 2024 CRE student travel awardees! Check out their talks (tinyurl.com/425m5jzk), drop by to see what they're up to all week!

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Integrating tight-binding moment theory into graph neural networks, we accurately predict d-band features of transition and noble metals upon perturbation, including width, skewness, and kurtosis, and why we have peaky d-states in some single-atom alloys. doi.org/10.1063/5.0232…


Thanks for the shoutout! Our online registration was closed. Email me directly if anyone needs the webinar link. I am not posting it publicly to avoid any security issues.

Want to stay updated with the latest trends in heterogeneous catalysis? An exciting workshop is coming up with an outstanding line-up of speakers! Special thanks to @XinGroup_VT @johnkitchin and @TheorHetCatICIQ for making this hybrid! aimedx.github.io/hetcat/



What is reactivity origin of metal surfaces upon a perturbation? charge transfer, strain, or ligand? This question has puzzled me since I was a student. Together with @johnkitchin, we uncover a new resonance effect, with a little help from deep learning. journals.aps.org/prb/abstract/1…


Thanks for the highlight! Excited to see this work included in the Jens K. Nørskov Festschrift virtual special issue @JPhysChem! The explainable AI framework combines neural nets with d-band theory, a promising route toward optimizing high-entropy materials for catalysis.

A computational and data-driven framework is used for interpretable modeling of high-entropy alloy catalysis. It reveals the origin of enhanced ORR activity of HEA nanoparticles. @XinGroup_VT @SaraSkrabalak pubs.acs.org/doi/full/10.10…



Had a great time at the 5th AIMS Workshop at @NIST! Honored to give a talk to such a crowd of experts in materials science and AI. Huge thanks to Kamal @dr_k_choudhary and the team for organizing the event. Finally meeting Dr. Marzari @nicola_marzari in person! #AI4Science

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🚀 3 months to go until the AIMED Workshop! 🗓️ Oct. 10–11, Chicago (hybrid). We have an incredible lineup of speakers/panelists and ready to dive into the latest advances in AI for hetcat. @johnkitchin @TheorHetCatICIQ @nschweitz1 The full program: aimedx.github.io/hetcat/


🔔 Registration is still open for the AIMED Workshop! Limited in-person seats available. Register now to join the discussions on AI in heterogeneous catalysis: aimedx.github.io/hetcat #AIMED2024 #AI #Catalysis

Join us at the AIMED Workshop on Heterogeneous Catalysis! 🚀 Co-chaired with @johnkitchin, @TheorHetCatICIQ, & @nschweitz1 Funded by @NSF 🗓️ Dates: Oct. 10–11, 2024 📍 Location: Big Ten Conference Center, Rosemont, IL (hybrid) Registration is now open! aimedx.github.io/hetcat

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Join us at the AIMED Workshop on Heterogeneous Catalysis! 🚀 Co-chaired with @johnkitchin, @TheorHetCatICIQ, & @nschweitz1 Funded by @NSF 🗓️ Dates: Oct. 10–11, 2024 📍 Location: Big Ten Conference Center, Rosemont, IL (hybrid) Registration is now open! aimedx.github.io/hetcat

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Congrats to Dr. Yang Huang who just successfully defended his PhD! Couldn't be prouder of all the hard work over the years. Huge thanks to our amazing committee including Luke Achenie, Rong @Tong_Lab, and David Bai for their support and insights. @VT_ChE

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Thanks to Linsey @ActiveSeitz from Northwestern for a great department seminar @VT_ChE on "Characterizing Dynamic Materials for Sustainable Electrocatalytic Technologies"! Lots of excitement among our students and faculty for the shared insights! #sustainability

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Finally had the chance to meet my social media connection Nabojit @Nabojitkar in #ACSSpring2024 last week! Wishing you continued success, and excited to see the amazing things you will achieve.

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Making a connection at Charlotte airport is like in a 5K race that you did not intentionally sign up, with the grand finale of finding your flight has been delayed.


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