Twist engineering in van der Waals heterostructures has unlocked a range of novel physical phenomena, yet its influence on lattice thermal transport—particularly in heterostructures—remains underexplored. In this study, we employ a neuroevolution potential (NEP) based atomistic framework, combining homogeneous nonequilibrium molecular dynamics (HNEMD) and the Boltzmann transport equation, to investigate twist-angle–dependent thermal conductivity in graphene–hexagonal boron nitride bilayers. Our simulations reveal a pronounced nonmonotonic trend, with thermal conductivity peaking at a twist angle of 17.9°, corresponding to a remarkable 125% enhancement over the untwisted $\mathit{AA}$-stacked configuration. This behavior starkly contrasts with twisted homostructures, where introducing twist typically suppresses thermal conductivity due to enhanced phonon scattering. Mode-resolved analysis attributes this anomalous enhancement to in-plane basal phonons, the transport of which is promoted by reduced interlayer coupling and suppressed anharmonicity at intermediate angles. Additionally, the NEP-based HNEMD approach demonstrates exceptional computational efficiency and predictive accuracy, enabling large-scale simulations of moiré supercells beyond the reach of traditional first-principles methods. These findings reveal a twist-enabled mechanism for thermal transport enhancement in two-dimensional heterostructures, offering opportunities for phonon engineering and nanoscale thermal management.

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• Thermal conductivity
• Thermal properties
• 2-dimensional systems
• Twisted heterostructures
• Boltzmann theory
• Density functional theory
• First-principles calculations
• Molecular dynamics