Inverse folding NNs are better predictors of equilibrium dynamics than protein folding NNs

Summary

Inverse folding NNs are better predictors of equilibrium dynamics than protein folding NNs (1). This was shown using BioEmu, AF-cluster, ProteinMPNN, ESM-IF, ThermoMPNN, and Frame2Seq.

See also

• Protein structure prediction methods are unable to predict the energetics of a conformational landscape unless explicitly trained for that purpose

1.

Cavanagh PE, Xue AG, Dai SA, Qiang A, Matsui T, Ting AY. Computational design of conformation-biasing mutations to alter protein functions. Science. 2026;391(6790). Available from: https://doi.org/10.1126/science.adv7953