Giorgio Colombo

Predicting Biomolecular Interactions in the Next Decade: Physics-Based Methods Meet AI-Driven Approaches.

It is argued that, since physics-based simulations and machine learning provide complementary approximations to the underlying probability distribution associated with biomolecular recognition events, and they excel respectively in consistency with free-energy landscapes and state populations and in predictive accuracy, the central challenge for the coming decade will be integrating them into hybrid frameworks that are scalable and transferable.