Generative Inverse Design for Property‐Targeted Materials Design: Application to Shape Memory Alloys

ABSTRACT The design of shape memory alloys (SMAs) with high transformation temperatures and large mechanical work output remains a longstanding challenge in functional materials engineering. Here, we introduce a data‐driven framework based on generative adversarial network (GAN) inversion for the inverse design of high‐performance SMAs. By coupling a pretrained GAN with a property prediction model, we perform gradient‐based latent space optimization to directly generate candidate alloy compositions and processing parameters that aim at meeting specific performance targets. The framework is experimentally validated through the synthesis and characterization of five NiTi‐based SMAs. Among them, the alloy achieves a high transformation temperature of 404, a large mechanical work output of 9.9 J/, a transformation enthalpy of 43 J/g, and a thermal hysteresis of 29, outperforming existing NiTi alloys. The enhanced performance is attributed to a pronounced transformation volume change and a finely dispersed of ‐type precipitates, enabled by sluggish Zr and Hf diffusion, and semi‐coherent interfaces with localized strain fields. This study demonstrates that GAN inversion offers an efficient and generalizable route for the property‐targeted discovery of complex alloys.