🏴‍☠️ End-of-year pirate gathering at La Jolla Shores! ☀️ For one day, we traded #datadriven #manybody simulations for sand 🌊, coding for s’mores 🔥, and papers for pizza 🍕, soccer ⚽️ (or football, depending on who you ask 😉), and pickleball 🏓. Of course, the highlight of the evening was our annual Pirate Awards Ceremony 🏅, where we celebrated some of the many contributions, achievements, memorable moments, and inside jokes that made this year special. It was great to celebrate the amazing people who make our group such a fun and supportive community! 🏄‍♀️ We can’t wait to see what pirate adventures await us next year! 🚀 @UCSanDiego @UCSDPhySci @UCSDChemBiochem @HDSIUCSD @SDSC_UCSD

That's a wrap for Zoe and Alison! 🎓 Today we celebrated their last day in the group before they set sail for their next adventures in graduate school: 🌊 Zoe → @UMich 🌊 Alison → @UChicago Over the years, they became an important part of our pirate crew 🏴‍☠️, contributing to our research, bringing energy and creativity to the group, and making the journey more fun for all of us. We are incredibly proud of both of them and can't wait to see all the amazing things they will accomplish in the years ahead. Fair winds and following seas, Zoe and Alison! ⛵️ #OnceAPirateAlwaysAPirate @UCSanDiego @UCSDPhySci @UCSDChemBiochem @HDSIUCSD @SDSC_UCSD

What a week for our group! 🏄‍♀️ Richa and Suman represented us at the #CECAM workshop on Physics-aware Machine Learning for Molecules and Materials in NYC (cecam.org/workshop-details/p…) 🖥️, Jiwon presented at #ICQC2026 in Berkeley (icqc2026.org/) 🧬, and Francesco wrapped up the week in Telluride, sharing our latest advances in #datadriven #manybody simulations for #vSFG spectroscopy of aqueous systems at the Nonlinear Optics at Interfaces workshop (nonlinear-optics-at-interfac…) 🌊. It’s been exciting to connect with scientists across different scientific communities and share our latest research. 🙂 Stay tuned... it’s shaping up to be an exciting summer! ☀️🚀 @UCSanDiego @UCSDPhySci @UCSDChemBiochem @HDSIUCSD @SDSC_UCSD

And that's a wrap for #ICQC2026! 🎉 The conference ended on a high note with Jiwon (@huhji123) receiving an @AmerChemSociety PHYS Poster Award 🏆 for her research on improving the treatment of dispersion interactions, paving the way for the next generation of #datadriven #manybody potentials! 🚀 Huge congratulations, Jiwon! 🏄‍♀️ @UCSanDiego @UCSDPhySci @UCSDChemBiochem @HDSIUCSD @SDSC_UCSD

We are at #ICQC2026 in UC Berkeley! Our amazing #PhD student Jiwon (@huhji123) presented her work on a general dispersion damping scheme that recovers DLPNO-CCSD(T) dispersion without any empirical parameters. A preprint is currently under way. Stay tuned for more updates! @UCSanDiego @UCSDPhySci @UCSDChemBiochem @HDSIUCSD @SDSC_UCSD

We are at the #CECAM workshop on Physics-aware Machine Learning for Molecules and Materials cecam.org/workshop-details/p… on Roosevelt Island in New York City! 🗽✨ Our amazing #PhD students #Suman and #Richa presented our latest work on #datadriven #manybody simulations for computing hydration free energies of alkali metal and halide ions 🧂💧and for probing the heterogeneity of free O–H groups at the air/water interface using #vSFG spectroscopy. 🌊⚡️ Great poster session and exciting science all around! 🎉👏 Check out their papers to learn more: 👉 doi.org/10.1021/acs.jctc.6c0… 👉doi.org/10.1021/acs.jpclett.… @UCSanDiego @UCSDPhySci @UCSDChemBiochem @HDSIUCSD @SDSC_UCSD

I'm excited to attend #ICQC2026 ! I will be presenting my work on a new dispersion damping model that exhibits DLPNO-CCSD(T) accuracy at the poster session. We are currently wrapping up this paper, here is a sneak peek😉

If you are attending #ICQC2026, stop by Jiwon's poster (No. 120) on Tuesday evening! She will be sharing exciting results on a new dispersion damping model that delivers DLPNO-CCSD(T)-level accuracy at a fraction of the computational cost. 🏄‍♀️ This new scheme also further improves our #datadriven #manybody potentials, opening new opportunities for realistic molecular simulations across chemistry, biology, and materials science. Stay tuned! 🚀 @UCSanDiego @UCSDPhySci @UCSDChemBiochem @HDSIUCSD @SDSC_UCSD

Very cool to see @PhysicsToday highlight the ongoing efforts to understand supercooled #water and the possible liquid–liquid critical point, including work from our group on #datadriven #manybody simulations with MB-pol. 💧❄️ Exciting to see simulations and experiments getting closer and closer to each other! 🏄‍♀️ @UCSanDiego @UCSDPhySci @UCSDChemBiochem @HDSIUCSD @SDSC_UCSD

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-trans… 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

🚨 New paper out today in JCTC! 👉 pubs.acs.org/doi/10.1021/acs… 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

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