# AMGenC: Generating Charge Balanced Amorphous Materials

arXiv: https://arxiv.org/abs/2604.27613 · HTML: https://mlsanity.com/paper/2604.27613/

## Key facts

- No citing papers in the map yet (data through 14 Oct 2026).
- Builds on 23 of its 48 references that are in the map.
- First posted on arXiv 30 Apr 2026.

## Builds on (most cited first, 23 of 23)

- [Attention Is All You Need](https://mlsanity.com/paper/1706.03762/) (2017)
- [Denoising Diffusion Probabilistic Models](https://mlsanity.com/paper/2006.11239/) (2020)
- [PyTorch: An Imperative Style, High-Performance Deep Learning Library](https://mlsanity.com/paper/1912.01703/) (2019)
- [Score-Based Generative Modeling through Stochastic Differential Equations](https://mlsanity.com/paper/2011.13456/) (2020)
- [Diffusion Models Beat GANs on Image Synthesis](https://mlsanity.com/paper/2105.05233/) (2021)
- [Classifier-Free Diffusion Guidance](https://mlsanity.com/paper/2207.12598/) (2022)
- [Flow Matching for Generative Modeling](https://mlsanity.com/paper/2210.02747/) (2022)
- [E(n) Equivariant Graph Neural Networks](https://mlsanity.com/paper/2102.09844/) (2021)
- [Improving and generalizing flow-based generative models with minibatch optimal transport](https://mlsanity.com/paper/2302.00482/) (2023)
- [Equivariant Diffusion for Molecule Generation in 3D](https://mlsanity.com/paper/2203.17003/) (2022)
- [Universal Guidance for Diffusion Models](https://mlsanity.com/paper/2302.07121/) (2023)
- [Crystal Diffusion Variational Autoencoder for Periodic Material Generation](https://mlsanity.com/paper/2110.06197/) (2021)
- [Symmetry-adapted generation of 3d point sets for the targeted discovery of molecules](https://mlsanity.com/paper/1906.00957/) (2019)
- [Diffusion-based Molecule Generation with Informative Prior Bridges](https://mlsanity.com/paper/2209.00865/) (2022)
- [Symbolic Music Generation with Non-Differentiable Rule Guided Diffusion](https://mlsanity.com/paper/2402.14285/) (2024)
- [FlowLLM: Flow Matching for Material Generation with Large Language Models as Base Distributions](https://mlsanity.com/paper/2410.23405/) (2024)
- [Physics-Constrained Flow Matching: Sampling Generative Models with Hard Constraints](https://mlsanity.com/paper/2506.04171/) (2025)
- [On the Limitations of Multimodal VAEs](https://mlsanity.com/paper/2110.04121/) (2021)
- [Training-free Diffusion Model Alignment with Sampling Demons](https://mlsanity.com/paper/2410.05760/) (2024)
- [Using Multiple Vector Channels Improves E(n)-Equivariant Graph Neural Networks](https://mlsanity.com/paper/2309.03139/) (2023)
- [Spectroscopy-Guided Discovery of Three-Dimensional Structures of Disordered Materials with Diffusion Models](https://mlsanity.com/paper/2312.05472/) (2023)
- [A Generative Diffusion Model for Amorphous Materials](https://mlsanity.com/paper/2507.05024/) (2025)
- [AMShortcut: An Inference- and Training-Efficient Inverse Design Model for Amorphous Materials](https://mlsanity.com/paper/2603.29812/) (2026)

## Abstract (arXiv)

Amorphous (disordered) materials are solids that have shown great potential in various domains, including energy storage, thermal management, and advanced materials. Unlike crystalline materials that can be described by unit cells containing a few to hundreds of atoms, amorphous materials require larger simulation cells with at least hundreds to thousands of atoms. To advance the design of amorphous materials with desired properties and facilitate the exploration of their vast design space, generative inverse design has emerged as a promising approach. It aims to directly output materials with properties closely aligned with the desired ones using probabilistic generative models conditioned on desired properties, which can be more resource efficient than the traditional trial-and-error approach. However, due to the inherent stochasticity of probabilistic generative models, when element assignments are unconstrained, a large portion of generated materials may be charge unbalanced, and no existing methods can effectively mitigate this limitation. In this work, we propose AMGenC, a new generative inverse design method for amorphous materials that can guarantee the generation of charge balanced samples, with minimal additional computational overhead and without sacrificing inverse design accuracy. AMGenC achieves this through an element noise that gives the generation process a starting point centered around charge balance, and the combination of a per-step soft projection and a final discrete projection for steering the elements toward exact charge balance throughout the generation. We perform extensive experiments on two amorphous materials datasets. Experimental results provide evidence that AMGenC achieves its design goal.