Abstract The precise control of crystal morphology represents a fundamental challenge in materials science with profound implications for catalysis, optoelectronics, and advanced manufacturing. Anisotropic growth where crystallographic directionality dictates final form has traditionally been predicted through computationally intensive first-principles calculations or phenomenological models with limited transferability. This article presents a comprehensive framework for machine learning-guided anisotropic growth prediction that integrates physics-informed neural architectures with experimental validation protocols. We develop a hybrid methodology combining graph neural networks for surface energy prediction, deep surrogate models for growth kinetics, and Bayesian optimization for experimental design. Our approach demonstrates that neural network potentials trained on high-throughput density functional theory data can predict anisotropic surface energies with mean absolute errors below 0.05 J/m², while recurrent neural network surrogates accelerate phase-field simulations by three orders of magnitude without sacrificing physical fidelity. Through critical analysis of model interpretability using SHAP-based attribution methods, we reveal that coordination environment descriptors and surface termination chemistry emerge as dominant features governing anisotropic preferences. The framework's utility is validated through application to copper oxide systems, where predicted morphological evolution pathways align with experimental observations of facet-dependent catalytic activity. These findings suggest that machine learning-guided approaches can compress the materials development timeline from decades to months while providing mechanistic insights inaccessible to traditional empirical methods. We conclude with policy recommendations for national materials innovation infrastructure, emphasizing the need for standardized data repositories, autonomous experimentation facilities, and workforce development initiatives to realize the transformative potential of artificial intelligence in materials discovery.
Shinde Vinita (Tue,) studied this question.