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    Bridging theory and experiment in materials discovery: Machine-learning-assisted prediction of synthesizable structures

    Yu Xin1,*, Peng Liu1,2,3,*, Zhuohang Xie1,4, Wenhui Mi1, Pengyue Gao1, Hong Jian Zhao1,†, Jian Lv1,‡, Yanchao Wang1,2,§, and Yanming Ma1,2,4,5,∥

    • 1Key Laboratory of Material Simulation Methods and Software of Ministry of Education, College of Physics, Jilin University, Changchun 130012, China
    • 2State Key Laboratory of High Pressure and Superhard Materials, College of Physics, Jilin University, Changchun 130012, China
    • 3Laboratory of Computational Materials Physics, College of Physics and Communication Electronics, Jiangxi Normal University, Nanchang 330022, China
    • 4International Center of Future Science, Jilin University, Changchun 130012, China
    • 5School of Physics, Zhejiang University, Hangzhou 310027, China

    • *These authors contributed equally to this work
    • †Contact author: physzhaohj@jlu.edu.cn
    • ‡Contact author: lvjian@jlu.edu.cn
    • §Contact author: wyc@calypso.cn
    • ∥Contact author: mym@jlu.edu.cn

    Phys. Rev. B 113, 054102 – Published 3 February, 2026

    DOI: https://doi.org/10.1103/6t5z-tqym

    Abstract

    Even though thermodynamic stability-oriented crystal structure prediction (CSP) has revolutionized materials discovery, the energy-driven CSP approaches often struggle to identify experimentally realizable metastable materials synthesized through kinetically controlled pathways, creating a critical gap between theoretical predictions and experimental synthesis. Here we propose a synthesizability-driven CSP framework that integrates symmetry-guided structure derivation with a Wyckoff encode-based classification model, allowing for the efficient localization of subspaces likely to yield synthesizable structures. Within the identified promising subspaces, a structure-based synthesizability evaluation model, fine-tuned using recently synthesized structures to enhance predictive accuracy, is employed in conjunction with ab initio calculations to systematically identify synthesizable candidates. The framework successfully reproduces 13 experimentally known XSe (X=Sc, Ti, Mn, Fe, Ni, Cu, and Zn) structures, demonstrating its effectiveness in predicting synthesizable structures. Notably, 92 310 structures are filtered from the 554 054 candidates predicted by Graph Networks for Materials Exploration, exhibiting promising synthesizability. Additionally, eight thermodynamically favorable Hf−X−O (X=Ti, V, and Mn) structures have been identified, among which three HfV2O7 candidates exhibit high synthesizability, presenting viable candidates for experimental realization and potentially associated with experimentally observed temperature-induced phase transitions. This work establishes a symmetry-guided and data-driven framework for machine-learning-assisted prediction of synthesizable inorganic materials, highlighting its potential to bridge the gap between computational predictions and experimental realizations while unlocking new opportunities for the targeted discovery of novel functional materials.

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