Unlocking the secrets of materials & designing new ones starts w/ #molecularsimulation. Our Research Software Engineer (#RSE) Aron Jansen describes how #machinelearning is revolutionizing this field in a 3-part blog series. Part 1 explores the fundamental theory of quantum mechanics behind it all!

https://medium.com/@aronpjansen/e8624a82f680?source=friends_link&sk=8c9902b39588261826ab77e3e24f8766

One deep learning model that I want to try is this one from deepmind
https://www.deepmind.com/blog/simulating-matter-on-the-quantum-scale-with-ai

This is a DL model which tries to enhance DFT calculations on molecules in terms of delocalization and spin symmetry-breaking.

Seems quite interesting 🤔

#quantumchemistry #machinelearning #deeplearning #DFT #molecularmodeling #computationalchemistry #molecularsimulation

#introductions

I’m an Associate Professor of #chemistry at #TempleUniv. My #compchem lab uses #molecularsimulation and #statmech to study #protein dynamics.

Researcher with Folding@home, Interested in leveraging distributed simulations and #ML for #drugdiscovery, especially for foldable #cyclicpeptides, designed miniproteins, and #peptoids; #bayesian inference fan.

I look forward to learning about all the #science people are doing, and being part of a non-algorithmic ad-free space!