Abstract: Systems and methods for training models in accordance with embodiments of the invention are illustrated. One embodiment includes a method for training an overparameterized model. The method includes steps for initializing an overparameterized model, receiving a set of one or more training samples, determining losses for the set of training samples based on a loss function by computing a loss component of the loss function, and computing a regularizing component of the loss function, wherein computing the regularizing component includes applying a potential function to weights of the overparameterized model, and updating weights of the model based on the determined losses for the set of training samples.

Abstract: Systems and methods for determining molecular structures based on molecular-orbital-based (MOB) features are described. MOB features can be utilized in combination with machine-learning methods to predict accurate properties, such as quantum mechanical energy, of molecular systems.