Deep-DFT: Physics-ML hybrid method to predict DFT energy using Transformer

Computing the energy of molecules plays a critical role for molecule design. Classical ab-initio methods using Density Functional Theory (DFT) often suffers from scalability issues due to its extreme computing cost. A growing number of data-driven neural-net-based DFT surrogate models have been proposed to address this challenge. After trained on the ab-initio reference data, these models significantly accelerate the energy prediction of molecular systems, circumventing numerically solving the Schrödinger equation. However, the performance of these models is often limited to the scope within the training data distribution. It is also challenging to discover physical insights from their prediction due to the lack of interpretability of neural networks. In this paper, we aim to design a physics-ML hybrid DFT surrogate model, which is both physically interpretable and generalizable to beyond the training data distribution. To achieve these goals, we propose a physics-driven approach to fit the energy to an equation combining Coulomb and Lennard-Jones potentials by first predicting their sub-parameters, then computing the energy product by the equation. Our experimental results show the effectiveness of the proposed approach in its performance, generalizability, and interpretability.