Jeff Wagner
Jeff Wagner is the Technical Lead at Open Force Field, a pre-competitive effort supported by a mix of industry partners and government funding. OpenFF aims to build extensible tools and datasets to advance the state-of-the-art in molecular modeling. He received his PhD in chemistry from UCSD in 2018 and is broadly interested in understanding out how sustainable organizations can exist at the interface of academia, industry, and open source.
Sessions
The Open Force Field (OpenFF) initiative was formed to build a new generation of force fields for molecular dynamics (MD) simulations using modern data-driven techniques. Openness is one of our fundamental founding principles, and everything we produce is released openly and accessibly so that the community can validate, modify, or extend our work. Here we introduce some flagship packages in our ecosystem and the advances they have enabled in force field science and MD workflows. These include fitting custom functional forms, exploring the addition of off-site charges, and using neural networks to assign charges to protein-ligand systems.