Data-efficient continuous conditional denoising diffusion model for microstructure generation

2026-07-11

AI Summary

This work addresses the high computational cost of traditional microstructure simulations and the inefficiency of existing generative models, which require large amounts of paired data under continuous processing parameters. The authors propose a continuous conditional denoising diffusion model augmented with a neighborhood-aware loss training strategy, classifier-free guidance, and implicit sampling. This approach enables efficient generation of high-fidelity microstructure images from limited process–microstructure data pairs. The method substantially improves data utilization efficiency and generation quality, successfully reproducing key physical characteristics of low-carbon steel across varying manganese contents—including phase morphology, grain size distribution, phase fraction, and interfacial area distribution—demonstrating its capability to capture essential microstructural features with minimal training data.

Abstract

Traditional computational models, such as cellular automata and phase-field methods, are effective for simulating microstructural evolution but often face computational bottlenecks, limiting their application in high-throughput and on-demand process optimization. Generative machine learning approaches, such as denoising diffusion models, have emerged as powerful tools for surrogate modeling of process-structure maps, specifically producing representative microstructures conditioned on process parameters. However, they often require large amounts of data for training, particularly when process conditions are continuous rather than discrete categorical variables. To address this, we present a continuous conditional denoising diffusion model for generating microstructures conditioned on processing parameters. Trained on a compact dataset of process-microstructure pairs, this framework first adds noise to microstructure images and then trains a neural network to progressively remove the noise, learning the underlying statistical patterns of the microstructure. To address data inefficiencies associated with continuously valued process conditions, we propose a vicinal-loss training strategy that associates process conditions in data-sparse regions with nearby conditions in the dataset. Combined with classifier-free guidance and denoising diffusion implicit sampling, this approach enables data-efficient continuous conditional generation of microstructures compared to classical denoising diffusion models. The model successfully generates representative microstructures for low-carbon steel conditioned on manganese composition, matching key physical features such as phase and grain morphology, grain size distribution, phase fraction, and interfacial area distribution. More generally, this approach opens avenues for efficient process design and optimization of materials and their microstructures.

Problem

• data efficiency
• continuous conditioning
• microstructure generation
• denoising diffusion model
• process-structure mapping

Innovation

• continuous conditional generation
• denoising diffusion model
• vicinal-loss training
• data-efficient generative modeling
• microstructure synthesis