LAUSR

Significance Machine learning is revolutionizing computational chemistry by greatly reducing the computational difficulty of many simulations performed by computational chemists while maintaining accuracies of 1 kcal/mol or better. A major challenge in this field is addressing the poor extensibility and transferability of conventional machine-learning (ML) models, which result in degraded accuracy when applying these models to large or new chemical systems. To build a more general and interpretable model, we incorporate a quantum chemistry framework into the deep neural network, resulting in an interpretable Hamiltonian-based model with markedly high training efficiency. We validate this method on multiple large biochemical molecules by predicting various properties with consistently high accuracies, indicating the model is both extensible and transferable.