MB-Fit, our software infrastructure for #datadriven #manybody models with arbitrary quantum mechanical accuracy, is out today in AIP Publishing #JCP! Shout out to Ethan Bull-Vulpe and Marc Riera Riambau🎗 for leading this effort! Read: doi.org/10.1063/5.0063… Download: github.com/paesanilab/MB-… 1/7

Hello MolSSI community! I was wondering if anybody can point me to a good Continuous integration app like travis, which seems to have become a bit more restrictive as it was before. Thanks!

Francesco presented our recent progress in the development and application of #datadriven #manybody models at the #AiChE meeting in Boston. Do you want to try them out? Please check out our #MBX and #MBFit #compchem software: 👉 paesanigroup.ucsd.edu/software/mbx.h… 👉 paesanigroup.ucsd.edu/software/mb-fi…

Hot off the press! Nice #compchem collaboration with the Panagiotopoulos group (Princeton University) on the transferability of #CO2 #manybody models from the vapor to the liquid phase. Thanks to DOE Office of Science for funding, and NERSC and San Diego Supercomputer Center for CPU time. 👉 aip.scitation.org/doi/10.1063/5.…

Having fun with Marc Riera Riambau🎗!! …when not coding next-gen QM/MM we dine at Marisqueira Seabra! #compchem Paesani Lab Rutgers School of Arts & Sciences-Newark #Newark Rutgers Physics Rutgers University-Newark

Another awesome group meeting! This time with ⁦Marc Riera Riambau🎗⁩ holding us to strict beer standards. ⁦Jessica Martinez⁩ ⁦Andrés Cifuentes⁩ ⁦Xuecheng Shao⁩

Great discussion of the future of long-range forces in ML models this morning. Happy there are smart folks like Olexandr Isayev 🇺🇦🇺🇸 Christopher Rowley and Paesani Lab working on this! #tinkermeeting #compchem

Today we finished an amazing 3 days of talks at the #tinkermeeting, where I represented the Paesani Lab and talked about #manybody PEFs, with a paella lunch with old friends.

Excited to share our latest #compchem work showing that, by exploiting the "nearsightedness of electronic matter", we can build #datadriven #manybody models for generic molecules, with arbitrary QM accuracy! Next stop: #CCSDT many-body proteins 😎 👉 doi.org/10.26434/chemr… 1/2

To celebrate the 10th birthday of our MB-pol #datadriven #manybody potential for #water, we are thrilled to introduce MB-pol(2023) that displays sub-chemical accuracy for #compchem simulations of #water across all phases. 👉 doi.org/10.26434/chemr… 1/4

It's Friday night and we're having a pirate feast to farewell Marc Riera Riambau🎗! After a week of hard #compchem work at UCSD Chem Biochem, we're ready to unwind with some tasty pizza and bid farewell to our matey who has been with us through thick and thin. We'll miss you, Marc Riera Riambau🎗!

As you may know, on Nov 22, 2022, Cianna, one of our brilliant #PhD students fell extremely ill. For several weeks, we did not know what the future would hold. Five months later, Cianna is on her way to recovery! Let's all be part of #TeamCianna! #phdlife gofund.me/1dac72a9

We are beyond ecstatic to see Cianna in the lab today after more than 5 months! Please help Cianna go back full time to her #PhD #compchem research on antifreeze and ice nucleating #proteins by joining #TeamCianna 👉 gofund.me/b04f2591! #phdlife #phdchat #RealTimeChem

Excited to share MBX, our software for #datadriven #manybody potentials! MBX enables realistic #compchem simulations by integrating #machinelearning representations of #manybody interactions with physics-based models. 👉 doi.org/10.26434/chemr… 👉 github.com/paesanilab/MBX 1/6

Reunion with former #PhD students and #postdocs in San Francisco for #ACS2023! Raising a glass to past achievements and future #compchem endeavors. Cheers to the #pirates that never stop exploring! 🥂 #OnceAPirateAlwaysAPirate