Message passing neural networks for partial charge assignment to metal-organic frameworks
talk on:
❝Message passing neural networks for partial charge assignment to metal-organic frameworks❞
A. Raza, A. Sturluson, C. Simon, X. Fern.
Journal of Physical Chemistry C. (2020)
https://doi.org/10.1021/acs.jpcc.0c04903
supported by NSF award 1920945
00:00 MOFs and their applications
01:25 molecular simulation of gas adsorption in MOFs
03:10 partial charge assignment using MPNNs
13:58 summary and conclusion