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Transferable Force Fields from Experimental Scattering Data with Machine Learning Assisted Structure Refinement #machinelearning bit.ly/3FwVUdS

Excited to share that our paper on the role of SEI in lithium-mediated ammonia synthesis is now out in Nature Energy! nature.com/articles/s4156…

Analysis of neutron scattering measurements in noble gases reveals possible connections between classical and quantum mechanical effects in many-body systems. Michael Hoepfner Jeffrey Potoff go.acs.org/3G3

This is a very nice work by Brennon Shanks (linkedin.com/in/brennon-sha…) who is doing some great work with Michael Hoepfner. Happy I could contribute to it.

Great new work by @ramav_matsci Sergei Kalinin Maxim Ziatdinov OLCF Physical Sciences UT MSE Tickle College of Engineering - 'Optimizing training trajectories in variational #autoencoders via latent #Bayesian optimization approach' - bit.ly/3HwBwJI #machinelearning #materials #compchem #AI

Check out this really great article on using remote sensing data to map tree species distributions in Hawaii! Congrats Megs! mdpi.com/2072-4292/15/1…

Check out our recently published article on using local Gaussian processes as surrogate models for molecular simulation force field training and design! pubs.acs.org/doi/10.1021/ac…

New insights into interatomic forces are emerging from the intersection of physics and machine learning. Our latest research shows how accurately scattering experiments can predict these forces. #MachineLearning #Physics pubs.acs.org/doi/10.1021/ac…

Probabilistic ML is enabling new ways to connect experimental structure data with molecular interactions. Our latest work shows that interatomic potentials learned from scattering data in liquids behave like quantum Drude oscillators. doi.org/10.1063/5.0260…

Cation−π interactions in TMA are biologically important but hard to model due to polarization effects. Here we show that charge scaling in MD improves structural predictions in aqueous TMA systems with no added computational cost. pubs.acs.org/doi/10.1021/ac…