The physics-AI dialogue in drug design
Pablo Andrés Vargas-Rosales, Amedeo Caflisch · RSC Medicinal Chemistry · 2025
, force field-based simulation models) and data-hungry ML techniques is growing strongly. Current ML methods have evolved from decades of research. It is now necessary for biologists, physicists, and computer scientists to fully understand advantages and limitations of ML techniques to ensure that the complementarity of physics-based methods and ML tools can be fully exploited for drug design.