Physics-Informed Neural Networks and Beyond: Enforcing Physical Constraints in Quantum Dissipative Dynamics

Abstract: Neural networks (NNs) accelerate simulations of quantum dissipative dynamics. Ensuring that these simulations adhere to fundamental physical laws is crucial, but has been largely ignored in the state-of-the-art NN approaches. We show that this may lead to implausible results measured by violation of the trace conservation. To recover the correct physical behavior, we develop physics-informed NNs (PINNs) that mitigate the violations to a good extend. Beyond that, we propose a novel uncertainty-aware approach that enforces perfect trace conservation by design, surpassing PINNs.