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You know it’s going to be a great paper when a project led by Carlos Borca necessitates the building of a brand new 36 TB David Sherrill group file server!! Also, shout out to new sysadmin-in-training Derek Metcalf for helping with the NFS setup and build.

“Approaches for machine learning intermolecular interaction energies and application to energy components from symmetry adapted perturbation theory” aip.scitation.org/doi/full/10.10… A new paper using #MachineLearning techniques to reproduces Psi4’s SAPT code for ultra fast potentials.

Interference of electrical double layers: Confinement effects on structure, dynamics, and screening of ionic liquids j.mp/37R5NPi #chemicalphysics

#compchem Good read: Approaches for machine learning intermolecular interaction energies and application to energy components from symmetry adapted perturbation theory doi.org/10.1063/1.5142…

AP-Net: An Atomic-Pairwise Neural Network for Smooth and Transferable Interaction Potentials by David Sherrill & co-workers doi.org/10.26434/chemr…

Our article on ML for intermolecular interactions, AP-Net, is now out in the JCP Special Topic Issue, Machine Learning Meets Chemical Physics. aip.scitation.org/doi/10.1063/5.…

Read our new preprint on electron-passing neural networks, a modular neural network layer for atomic charge prediction that respects total system charge by construction

Understanding quantum mechanics is a key to advancing chemistry and material science, but the math is notoriously difficult to handle. In a study published in Physical Review Research, our researchers show how deep learning can help tame these equations: bit.ly/2T86iQb

GEORGIA: The January 5 runoff elections for control of the U.S. Senate are fast approaching. Make your voice heard by requesting your ballot now at ballotrequest.sos.ga.gov #LetsGetItDoneAgain #gapol

Very excited about the release of Jraph. Finally an easy-to-use, extensive and fast Graph Neural Network library in JAX! Fully compatible with NN libraries such as Flax and Haiku: github.com/deepmind/jraph

Not to mention this was the night of McGregor v Alvarez AND Khabib v Michael Johnson, so Dustin spent several hours watching himself at the receiving end of highlight reels.

This should really be the Chef of the Decade award for all the community work Phil Jones has done in and for Detroit -- good work made all the more essential this past year. Please join me in congratulating our Detroit Free Press/Chevy In the D 2021 Chef of the Year! freep.com/story/entertai…

Very excited to share our latest work E(n) Equivariant Normalizing Flows for Molecule Generation in 3D. Joint work with Emiel Hoogeboom Fabian Fuchs Ingmar Posner Max Welling. Paper: arxiv.org/abs/2105.09016

I wrote this article based on a conversation with the great Matthew Sadler, who shared his perspective on interpretability as one of the strongest end-users of some of our strongest AI systems -- chess engines

We've been developing the Crystal Console to help pharmaceutical scientists understand the solid forms of their candidate drugs. Check out this short demo of some of the Console's features

lansingstatejournal.com/story/news/loc… Do you ever wonder if you already peaked?

Peter Daou verrit Have you ever tried to eat 100 McChicken sandwiches in 24 hours, Peter? Yeah, thought not. Stay out of our mentions. bit.ly/2z5nmOg

We have been writing and recording for this new podcast series, opening up the little-known world of theoretical chemistry. Series 1 is coming out in 2018, here's a taster of what's to come! soundcloud.com/theoreticallys… #oxford #chemistry #podcast #compchem #TMCS #theory