# AD-NEGF: An End-to-End Differentiable Quantum Transport Simulator for Sensitivity Analysis and Inverse Problems

arXiv: https://arxiv.org/abs/2202.05098 · HTML: https://mlsanity.com/paper/2202.05098/

## Key facts

- No citing papers in the map yet (data through 14 Oct 2026).
- Builds on 13 of its 62 references that are in the map.
- First posted on arXiv 10 Feb 2022.

## Builds on (most cited first, 13 of 13)

- [Adam: A Method for Stochastic Optimization](https://mlsanity.com/paper/1412.6980/) (2014)
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- [Neural Ordinary Differential Equations](https://mlsanity.com/paper/1806.07366/) (2018)
- [Deep Equilibrium Models](https://mlsanity.com/paper/1909.01377/) (2019)
- [OptNet: Differentiable Optimization as a Layer in Neural Networks](https://mlsanity.com/paper/1703.00443/) (2017)
- [Machine learning accelerated computational fluid dynamics](https://mlsanity.com/paper/2102.01010/) (2021)
- [Brax -- A Differentiable Physics Engine for Large Scale Rigid Body Simulation](https://mlsanity.com/paper/2106.13281/) (2021)
- [DiffTaichi: Differentiable Programming for Physical Simulation](https://mlsanity.com/paper/1910.00935/) (2019)
- [Learning to Control PDEs with Differentiable Physics](https://mlsanity.com/paper/2001.07457/) (2020)
- [A Differentiable Programming System to Bridge Machine Learning and Scientific Computing](https://mlsanity.com/paper/1907.07587/) (2019)
- [SPNets: Differentiable Fluid Dynamics for Deep Neural Networks](https://mlsanity.com/paper/1806.06094/) (2018)
- [Kohn-Sham equations as regularizer: building prior knowledge into machine-learned physics](https://mlsanity.com/paper/2009.08551/) (2020)
- [Learning the exchange-correlation functional from nature with fully differentiable density functional theory](https://mlsanity.com/paper/2102.04229/) (2021)

## Abstract (arXiv)

Since proposed in the 70s, the Non-Equilibrium Green Function (NEGF) method has been recognized as a standard approach to quantum transport simulations. Although it achieves superiority in simulation accuracy, the tremendous computational cost makes it unbearable for high-throughput simulation tasks such as sensitivity analysis, inverse design, etc. In this work, we propose AD-NEGF, to our best knowledge the first end-to-end differentiable NEGF model for quantum transport simulations. We implement the entire numerical process in PyTorch, and design customized backward pass with implicit layer techniques, which provides gradient information at an affordable cost while guaranteeing the correctness of the forward simulation. The proposed model is validated with applications in calculating differential physical quantities, empirical parameter fitting, and doping optimization, which demonstrates its capacity to accelerate the material design process by conducting gradient-based parameter optimization.