NeurIPS 2020 talk

John Chodera will be presenting at NeurIPS 2020 on learning biomolecular potential energy functions!

[video] [PDF]

The talk recording link will eventually be posted here, but in the meantime, you can find links to the preprints and code mentioned in the talk below:

gimlet: graph convolutional networks for partial charge assignment
preprint: https://arxiv.org/abs/1909.07903
code: http://github.com/choderalab/gimlet  

espaloma: end-to-end differentiable assignment of force field parameters
preprint: https://arxiv.org/abs/2010.01196 
code: https://github.com/choderalab/espaloma 

qmlify: hybrid QML/MM alchemical free energy calculations for protein-ligand binding
preprint: https://doi.org/10.1101/2020.07.29.227959
code: https://github.com/choderalab/qmlify

neutromeratio: alchemical free energy calculations with fully QML potentials for tautomer ratio prediction
preprint: https://doi.org/10.1101/2020.10.24.353318
code: https://github.com/choderalab/neutromeratio