用可信数据引导生成,设计出高性能且可合成的新型炸药分子。
Domain-Gated Latent Diffusion: Generative Inverse Design of HMX-Class Energetic Materials with First-Principles Validation
- 基于可信度分级的扩散模型,仅用可靠数据指导生成。
- 提出10种新分子,最优者性能媲美HMX和PETN,且可四步合成。
- 适合需要高安全性和可实现性的材料逆向设计研究者。
高能材料用于采矿、爆破、推进和气囊,但当前化合物多为数十年前设计。下一代材料需兼具高能量释放、低意外引爆敏感性及可行合成路径,而这类分子存在于天文数字般的分子空间中。生成模型是理想的搜索工具,但其训练数据大多不可靠:约66,000个分子中仅有约3,000个通过实验或第一性原理计算获得真实属性。以全部数据训练的模型会模仿粗糙估算,生成在真实物理下不成立的分子。本文提出领域门控潜在扩散(DGLD),将数据可信度作为显式设计参数:标签分为四个信任层级,仅高可信数据驱动生成,其余低可信数据仍帮助模型学习合理分子结构。模型学习到的控制变量可独立调节性能、安全性与可行性,所有提案均通过四阶段筛选,最终接受密度泛函理论(DFT)验证。DGLD提出了10个未收录于PubChem的新分子,其中最优者3,4,5-三硝基-1,2-异噁唑在计算的爆轰性能上媲美基准炸药HMX和PETN,其结构不同于训练集中的任何分子,并具备四步合成路线。该可信度门控机制具有化学无关性,适用于大量弱数据包围少数可靠数据的场景。
原文摘要 · Abstract (English)
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.
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