Paesani Lab

🚨 New paper out today in JCTC! 👉 pubs.acs.org/doi/10.1021/ac… How do you model ion hydration *accurately* across phases… without ever fitting to bulk data? 🤔 In this work, we use our #datadriven #manybody MB-nrg potentials (with MB-pol #water) to compute hydration free energies of alkali metal and halide ions. 🌊 Here’s the key: These models are built from the many-body expansion (#MBE) and trained only on CCSD(T) data for its low-order terms… ❌ no bulk data ❌ no hydration properties ➡️ Yet they quantitatively reproduce experimental hydration trends in solution. 😎 We also go one step further: using a staged alchemical cycle, we turn on the physics piece by piece (charge → polarization → 2B → 3B → NQE) to *disentangle* what actually drives hydration free energies. 🏄‍♀️ This is one of the final pieces of our single-ion hydration series, connecting gas-phase clusters all the way to bulk thermodynamics! 🚀 Huge congrats to Suman (@SSuman_24) for leading this project! 🙌 Big thanks to @NSF for funding and to @ACCESSforCI and @NERSC for providing computational resources. 🙏 @UCSanDiego @UCSDPhySci @UCSDChemBiochem @HDSIUCSD @SDSC_UCSD @JCIM_JCTC

What a fantastic way to wrap up this year's #MAP program! 🎉 Today, our team of amazing high school students presented their final posters on computer simulations of aqueous solutions and biomolecules. Over the past year, they learned how computational chemistry, molecular dynamics, and #MachineLearning can be combined to explore problems that connect #chemistry, #physics, #biology, and #AI. A huge congratulations to: Anika 🙌 Ella 🙌 Eric 🙌 Hannah 🙌 Nikhil 🙌 Srikanth 🙌 We are all so proud of their hard work, curiosity, growth, and enthusiasm throughout the program. Watching them gain confidence as young scientists and present their work today was truly inspiring and, yes, rewarding! 🚀 Many thanks to Ange Mason at @SDSC_UCSD for making the #MAP program possible! 🙏 @UCSanDiego @UCSDPhySci @UCSDChemBiochem @HDSIUCSD @SDSC_UCSD

🎉 Exciting science at the 20th #ACSSA Annual Undergraduate Research Symposium!🧪✨ Our amazing undergrads Aarushi, Lawrence, and Yoyo presented their posters on #datadriven #manybody simulations of antifreeze proteins❄️, azide ion-water interactions🌊, and lithium ion transport mechanisms in anionic MOFs🔋. We are so proud of them and can't wait to see what they do next! 🎉👏 @UCSanDiego @UCSDPhySci @UCSDChemBiochem @HDSIUCSD @SDSC_UCSD

🎉 Huge congratulations to Jiwon (@huhji123) for passing her #PhD candidacy exam! 🙌 Jiwon presented exciting work on improved dispersion models for our #datadriven #manybody potentials, along with the development of a NMA–NMA #datadriven #manybody potential as a new building block of the MB-nrg library for proteins. 🏄‍♀️ Of course, no candidacy celebration in our group would be complete without the traditional boba tea outing! 🧋😄 We are all very proud of Jiwon and excited to see where her research goes next! 🚀 @UCSanDiego @UCSDPhySci @UCSDChemBiochem @HDSIUCSD @SDSC_UCSD

🚨 Excited to participate in the workshop “AI Waves: Transforming Water Research” hosted this Tuesday by @argonne and @UChicago as part of #ChicagoWaterWeek: 👉 anl.gov/event/ai-waves… We’ll discuss how physics-informed #datadriven #manybody simulations enable predictive modeling of #water across phases and guide the design of materials for water harvesting and desalination. 🌊 @UCSanDiego @UCSDPhySci @UCSDChemBiochem @HDSIUCSD @SDSC_UCSD

Big news from our group! 🎉 Huge congratulations to our fantastic undergraduate students: 👉 Alison for receiving an @ENERGY Computational Science Graduate Fellowship (CSGF) to support her #PhD at @UChicago! 🙌 👉 Elijah for receiving a @UCSDPhySci Fellowship to support his research in our group on #datadriven #manybody potentials this summer! 🙌 So well deserved! Can't wait to see what’s next! 🚀 @UCSanDiego @UCSDPhySci @UCSDChemBiochem @HDSIUCSD @SDSC_UCSD

After weeks of meeting on Zoom, today we finally had our first meeting in 3D! 😄 It was great to host our high school #MAP students on campus, walking around and visiting the place where #datadriven #manybody simulations were born. 😉 Of course, we couldn’t miss the traditional boba tea!🧋 Stay tuned… next month they'll present their posters at the final event of the 2025–2026 program! 🚀 #STEM @UCSanDiego @UCSDPhySci @UCSDChemBiochem @HDSIUCSD @SDSC_UCSD

Before (left): Focused, composed, and ready 😉 After (right): Mission accomplished 🚀 Huge congratulations to Suman (@SSuman_24) for passing his #PhD candidacy exam today! 🙌 @UCSanDiego @UCSDPhySci @UCSDChemBiochem @HDSIUCSD @SDSC_UCSD

🎬 New #MBX + #LAMMPS tutorial is out! After our installation guide, this fourth tutorial shows how to use #MBX+#LAMMPS in practice through three concrete examples: ✅ MB-pol simulation of a 256-water box ✅ printing dipoles for spectroscopy-oriented analyses ✅ a hybrid simulation where MB-pol water is embedded in a MOF treated with a classical force field With #MBX now available as an official package in the #LAMMPS release branch, we hope this tutorial makes it easier to bring #datadriven #manybody potentials into real simulation workflows. Watch here: 👉 youtube.com/watch?v=CaggOe… Questions or feedback? 👉 groups.google.com/g/mbx-users More tutorials are on the way. Happy simulating! @UCSanDiego @UCSDPhySci @UCSDChemBiochem @HDSIUCSD @SDSC_UCSD

🚨 We’re excited to see this new paper in AIP Advances on a #machinelearning potential trained on our MB-pol #datadriven #manybody potential: 👉 pubs.aip.org/aip/adv/articl… This study highlights an especially important role for MB-pol, going beyond a benchmark to serve as high-fidelity training data for #machinelearning models of #water. 🖥️ Using a #neuroevolution (NEP) potential trained on MB-pol, the authors reproduce vapor–liquid equilibrium and interfacial properties in close agreement with MB-pol and experiment, while also uncovering a cooperative evaporation mechanism involving at least four water molecules. 🌊 Great example of #datadriven #manybody potentials enabling scalable #machinelearning models. Congratulations to the authors! 👏 @UCSanDiego @UCSDPhySci @UCSDChemBiochem @HDSIUCSD @SDSC_UCSD @AIP_Publishing

That’s a wrap on a wonderful visit!🍕 We had a great time at @RegentsPizza to celebrate and say goodbye to Saeyeon, who spent the past 6 months with us from Korea University. 🇰🇷 During her stay, Saeyeon worked on extending our #datadriven #manybody framework to metal–liquid interfaces, an exciting new direction for realistic simulations of complex environments. 🖥️ Thank you, Saeyeon, for all your contributions and friendship. We will miss you! 🙂 Wishing you all the best for what’s next, and we hope our paths cross again soon. 😎 @UCSanDiego @UCSDPhySci @UCSDChemBiochem @HDSIUCSD @SDSC_UCSD

🎉 Big congratulations to Olivia, our amazing high school student! 🎉 It was great to catch up with her and her family, and celebrate an exciting milestone: Olivia has been admitted to @UCSanDiego, @UCBerkeley, @Caltech, and @imperialcollege! 👏 Olivia joined our group through the @SDSC_UCSD #MAP program in 2024–25 and has continued working with us ever since on #datadriven #manybody simulations and #machinelearning. Watching her grow into a confident young scientist has been truly special! 🙂 A big shoutout as well to Henry and Richa for their mentorship and support along the way! 🙌 We are incredibly proud of Olivia and everything she has accomplished so far. We would of course love to see her continue her journey at @UCSanDiego, but wherever she chooses to go, we know she will do great things, and we’ll always be cheering her on! 🎉 Stay tuned… exciting research results coming soon! 🚀 @UCSanDiego @UCSDPhySci @UCSDChemBiochem @HDSIUCSD @SDSC_UCSD