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Shu et al. J. Mater. Inf. 2025, 5, 36 https://dx.doi.org/10.20517/jmi.2025.13 Page 15 of 31

Figure 6. (A) ML workflow for predicting band alignment types in 2D hybrid perovskites. Feature contributions of the finally selected
nine features towards output Y. Confusion matrix for the type I and II classification of considered 2D perovskite. Copyright 2023, Royal
Society of Chemistry, Reproduced with permission [129] ; (B) Electronic structures of VOHPs fluctuate over a 5 ps (5,000 snapshots)
period at 300 K, with histograms showing band gaps, VBM, and CBM energies along AIMD trajectories, and mutual information
between band gap and critical structural features; (C) Displays excited-state charge carrier dynamics under ambient conditions, tracking
nonradiative electron-hole recombination over time, absolute NAC values between VBM and CBM over 5 ps, and mutual information of
NAC with structural features. Copyright 2024, American Chemical Society, Reproduced with permission [130] . ML: Machine learning; 2D:
two-dimensional; VOHPs: vacancy-ordered halide perovskites; VBM: valence band maximum; CBM: conduction band minimum; AIMD:
ab initio molecular dynamics; NAC: nonadiabatic coupling.

et al. explored the role of A-site cations in influencing charge carrier dynamics within vacancy-ordered
halide perovskites (VOHPs) . Using non-adiabatic molecular dynamics and ML to analyze electron-
[130]
phonon coupling, they examined VOHPs with different A-site cations [e.g., Cs, Rb, and methylammonium
(MA)] to observe how these choices impact carrier lifetimes. In particular, Figure 6B provides a detailed
view of the effect of these cations on the lattice dynamics and the resulting impact on nonradiative
recombination rates, while Figure 6C showcases the influence on carrier lifetimes in VOHPs with different
cation compositions. Their findings indicate that inorganic cations such as Cs and Rb suppress lattice
dynamics, reducing nonradiative recombination and, consequently, longer carrier lifetimes. Conversely,
organic cations such as MA amplify lattice fluctuations, increasing recombination rates and decreasing
carrier lifetimes. This study underscores the importance of structural dynamics in controlling
optoelectronic performance and suggests pathways for designing VOHPs with extended carrier lifetimes for
more efficient, sustainable devices.

Together, these studies demonstrate the transformative role of HT screening and ML in accelerating the
discovery and optimization of optoelectronic materials. By improving the prediction of key properties such
as band gap, band alignment, and charge carrier dynamics, these models are paving the way for the
development of high-performance, sustainable materials for next-generation optoelectronic devices.