Kostas Vogiatzis

And we are on the cover of JACS!!! Check our recent perspective on AI/ML for chemical reactivity and catalysis: doi.org/10.1021/jacs.5… @ACSPublications #MyACSCover #Compchem #MachineLearning #RealTimeChem #Cheminformatics

We are very excited to share our new perspective article on AI for chemical reactivity and catalysis, available now in JACS! This is the outcome of a wonderful discussion with experts in this field #Compchem #MachineLearning #RealTimeChem #Cheminformatics

3️⃣What a January —a triple milestone from our lab! 3/3 Multifidelity GPR PES for He–benzene, enabling reliable PIMC simulations and revealing new helium solvation behavior. 🔗 arxiv.org/abs/2601.02166 #AIforScience #compchem #machinelearning An energizing start to the year!

2️⃣What a January — a triple milestone from our lab! 2/3 We report our strongest results yet for data-driven coupled-cluster (DDCCNet), achieving significant accuracy and robustness 🔗 arxiv.org/abs/2601.14073 #AIforScience #compchem #machinelearning

1️⃣What a January — a triple milestone from our lab! 1/3 “Boosting Computational Catalysis and Chemical Reactivity with AI” is accepted in JACS. We discuss how AI/ML, from MLIPs to generative AI, reshape computational catalysis #AIforScience #compchem #machinelearning #Catalysis

We are in the 3rd day of the 3rd SMLQC! We had already 15 invites lectures, and 50+ poster presentations, plus an inspirational banquet lecture from Dr. David Sholl on the future of computational chemistry in the era of AI. #AI #compchem #ML

Less than a month till the kickoff of the 3rd Intl Symposium on ML in Quantum Chemistry (SMLQC), Oct 5–7. We have 100+ participants, so secure your spot now! More info: smlqc2025.com #ML #QuantumChem #CompChem #ML4Chem #ChemInformatics #ChemML #ML4Science #MLInChemistry

We are so thrilled to break ground on our new building tomorrow. Please join us as we take the next step in the future of chemistry at UT.

There's still time to attend SMLQC 2025! Register today at smlqc2025.com.

Unbelievable that this is the loss we are optimizing for "intelligence".

🕊️ Early Bird ends Aug 15! Join us at the 3rd Intl Symposium on Machine Learning in Quantum Chemistry (SMLQC), Oct 5–7. Discounted accommodation now available! Info: smlqc2025.com #ML #QuantumChem #CompChem #ML4Chem #ChemInformatics #ChemML #ML4Science #MLInChemistry

Check our recent article (Design of CO2-philic Molecular Units with LLMs), now accepted in ChemComm. This human-in-the-loop approach showcases the synergy between AI and chemical expertise for molecular discovery. #compchem @CHEMISTRYUTK doi.org/10.1039/D5CC02…

@MarioBarbatti One more (Blatant self-promotion alert 🚨): CCSD(F12)(T) calculations on CO2...pyridine (…mistry-europe.onlinelibrary.wiley.com/doi/full/10.10…) later verified by microwave spectroscopy (sciencedirect.com/science/articl…)

Twenty case studies showing theoretical predictions in chemistry that were later confirmed experimentally. #CompChem doi.org/10.1515/pac-20…

Announcing the 3rd Int’l Symposium on Machine Learning in Quantum Chemistry (SMLQC), Oct 5–7 @ Univ. of Tennessee! 25 speakers, 5 themes, poster session, < $200 reg. Early bird ends Aug 15. Join us in Knoxville! 🔗 smlqc2025.com #SMLQC #compchem

"UT Knoxville Chemistry Building– A $165.2 million state investment will modernize critical lab spaces[...]. This is the largest state investment ever awarded for a single higher education project in Tennessee’s history." @CHEMISTRYUTK It's happening! 🎉🎉🎉

VogLab’s Holiday party for 2024! Thank you all, current and former students that you are part of our strong team, for this wonderful year that it’s coming soon to an end. I’m excited for your next academic and scientific journeys! 🧪 🖥️ ⚛️ 🤖

@CLochenie @ChemistryViews @amara___chi lol, you scared me for a moment!!! 😳 It’s a methyl at the back of the carbon… 🙄

@ChemistryViews @VogLab @amara___chi When I looked at that hexavalent glycine carbon

Bioinspired CO2 Capture: Exploring Dipeptides for Efficient Carbon Sequestration: The use of dipetides for CO2 capture and a new computational workflow and statistical analysis of effective binding sites @VogLab @amara___chi chemistryviews.org/bioinspired-co…

Interested in doing a PhD/Postdoc in #compchem in Spain? Come and join us! Applications for regional funding are already open (see details below):

Two Nobel prizes on AI-related scientific topics during the same week!!! It’s not the “rise of the machines”, it’s the recognition of the developers of these computational tools that help us solve complex problems.

BREAKING NEWS The Royal Swedish Academy of Sciences has decided to award the 2024 #NobelPrize in Physics to John J. Hopfield and Geoffrey E. Hinton “for foundational discoveries and inventions that enable machine learning with artificial neural networks.”