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Meta Modeling for drug discovery.
Explore meta-modeling for ML chemical binding prediction using 1500+ fine-tunes. Discover potential symmetry breaking for new architectures and view local web interface results.
I am training a meta model for ml based chemical binding prediction on open data. I already have about 1500 hundred fine tunes of binding predictions and the meta model will be used to predict the viability of future fine tunes.
I am also investigating applying symmetry breaking to align binding symmetries with chemical point groups. This could tune the meta model to specific chemistries. If done this would be a new architecture.
I currently have a simple web interface to show the results of my training runs and will be adapting it to output the results of the meta model. It is running locally but I may be able to have it open by the meeting.
A lot of my work has been created with assistance from chatgpt and codex.