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

arXiv:2605.26540v2 Announce Type: replace-cross Abstract: 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.

Abstract: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.

Chemical Physics (physics.chem-ph); Artificial Intelligence (cs.AI)

arXiv:2605.26540 [physics.chem-ph]

(or arXiv:2605.26540v2 [physics.chem-ph] for this version)

https://doi.org/10.48550/arXiv.2605.26540 Focus to learn more arXiv-issued DOI via DataCite

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

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