(Compressed) sensing and sensibility

摘要

For decades, researchers have built computer models of molecular interactions to predict properties of new molecules (1). These models take the form of potential functions, equations that can be used predict the molecular energy of interaction. Potential functions have very broad applications. Other than ab initio quantum mechanics-based approaches (2), all simulations studies rely on some sort of model for potential functions. Thus, the ability to improve the accuracy of potential functions would have very wide sweeping impact.