# Hybrid Physics-Machine Learning Models for Quantitative Electron Diffraction Refinements

arXiv: https://arxiv.org/abs/2508.05908 · HTML: https://mlsanity.com/paper/2508.05908/

## Key facts

- Cited by 1 papers in the map (data through 14 Oct 2026).
- Builds on 8 of its 56 references that are in the map.
- First posted on arXiv 8 Aug 2025.

## Builds on (most cited first, 8 of 8)

- [Deep Residual Learning for Image Recognition](https://mlsanity.com/paper/1512.03385/) (2015)
- [Adam: A Method for Stochastic Optimization](https://mlsanity.com/paper/1412.6980/) (2014)
- [PyTorch: An Imperative Style, High-Performance Deep Learning Library](https://mlsanity.com/paper/1912.01703/) (2019)
- [Mastering Atari, Go, Chess and Shogi by Planning with a Learned Model](https://mlsanity.com/paper/1911.08265/) (2019)
- [Learning Mesh-Based Simulation with Graph Networks](https://mlsanity.com/paper/2010.03409/) (2020)
- [Automatic differentiation in machine learning: a survey](https://mlsanity.com/paper/1502.05767/) (2015)
- [Mastering Chess and Shogi by Self-Play with a General Reinforcement Learning Algorithm](https://mlsanity.com/paper/1712.01815/) (2017)
- [Physical Design using Differentiable Learned Simulators](https://mlsanity.com/paper/2202.00728/) (2022)

## Built on by (most cited first, 1 of 1)

- [From Static Spectra to Operando Infrared Dynamics: Physics Informed Flow Modeling and a Benchmark](https://mlsanity.com/paper/2602.18551/) (2026)

## Abstract (arXiv)

High-fidelity electron microscopy simulations required for quantitative crystal structure refinements face a fundamental challenge: while physical interactions are well-described theoretically, real-world experimental effects are challenging to model analytically. To address this gap, we present a novel hybrid physics-machine learning framework that integrates differentiable physical simulations with neural networks. By leveraging automatic differentiation throughout the simulation pipeline, our method enables gradient-based joint optimization of physical parameters and neural network components representing experimental variables, offering superior scalability compared to traditional second-order methods. We demonstrate this framework through application to three-dimensional electron diffraction (3D-ED) structure refinement, where our approach learns complex thickness distributions directly from diffraction data rather than relying on simplified geometric models. This method achieves state-of-the-art refinement performance across synthetic and experimental datasets, recovering atomic positions, thermal displacements, and thickness profiles with high fidelity. The modular architecture proposed can naturally be extended to accommodate additional physical phenomena and extended to other electron microscopy techniques. This establishes differentiable hybrid modeling as a powerful new paradigm for quantitative electron microscopy, where experimental complexities have historically limited analysis.