# Domain-Gated Latent Diffusion: Generative Inverse Design of HMX-Class Energetic Materials with First-Principles Validation

arXiv: https://arxiv.org/abs/2605.26540 · HTML: https://mlsanity.com/paper/2605.26540/

## Key facts

- No citing papers in the map yet (data through 14 Oct 2026).
- Placed in Flow matching, time series and science, one of 14 directions in Diffusion models.
- Builds on 17 of its 47 references that are in the map.
- First posted on arXiv 26 May 2026.

## Placed in

- Diffusion models / [Flow matching, time series and science](https://mlsanity.com/diffusion/flow-matching-time-series-and-science/)

## Builds on (most cited first, 17 of 17)

- [Denoising Diffusion Probabilistic Models](https://mlsanity.com/paper/2006.11239/) (2020)
- [High-Resolution Image Synthesis with Latent Diffusion Models](https://mlsanity.com/paper/2112.10752/) (2021)
- [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)
- [FiLM: Visual Reasoning with a General Conditioning Layer](https://mlsanity.com/paper/1709.07871/) (2017)
- [Automatic chemical design using a data-driven continuous representation of molecules](https://mlsanity.com/paper/1610.02415/) (2016)
- [Equivariant Diffusion for Molecule Generation in 3D](https://mlsanity.com/paper/2203.17003/) (2022)
- [Junction Tree Variational Autoencoder for Molecular Graph Generation](https://mlsanity.com/paper/1802.04364/) (2018)
- [DiGress: Discrete Denoising diffusion for graph generation](https://mlsanity.com/paper/2209.14734/) (2022)
- [GuacaMol: Benchmarking Models for De Novo Molecular Design](https://mlsanity.com/paper/1811.09621/) (2018)
- [Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models](https://mlsanity.com/paper/1811.12823/) (2018)
- [Molecular De Novo Design through Deep Reinforcement Learning](https://mlsanity.com/paper/1704.07555/) (2017)
- [Fr'echet ChemNet Distance: A metric for generative models for molecules in drug discovery](https://mlsanity.com/paper/1803.09518/) (2018)
- [Geometric Latent Diffusion Models for 3D Molecule Generation](https://mlsanity.com/paper/2305.01140/) (2023)
- [LIMO: Latent Inceptionism for Targeted Molecule Generation](https://mlsanity.com/paper/2206.09010/) (2022)
- [Artificial intelligence approaches for materials-by-design of energetic materials: state-of-the-art, challenges, and future directions](https://mlsanity.com/paper/2211.08179/) (2022)

## Abstract (arXiv)

Energetic materials power mining, demolition, propulsion and airbags, yet today's compounds were designed decades ago. A successor must combine high energy release, low sensitivity to accidental initiation and a practical synthesis route, found within an astronomically large molecular space. Generative models are the natural search tool, but their training data are mostly untrustworthy: of approximately 66,000 molecules with recorded properties, only approximately 3,000 were measured or computed from first principles. Models trained on all of them imitate the rough estimates and propose molecules that collapse under real physics. We introduce Domain-Gated Latent Diffusion (DGLD), a diffusion model that treats data reliability as an explicit design parameter: labels are sorted into four trust tiers, and only trustworthy ones steer generation, while the unreliable majority still teaches the model what a plausible molecule looks like. Learned controls tune performance, safety and viability independently, and every proposal passes a four-stage screen ending in a quantum-chemical DFT audit. DGLD proposes 10 molecules unknown to PubChem that survive this screen. The best, 3,4,5-trinitro-1,2-isoxazole, matches the benchmark explosives HMX and PETN in calculated detonation performance, is unlike molecules in its training set, and has a four-step synthesis route. Trust gating is chemistry-independent and can be applied wherever abundant weak data surround a reliable core.