Abstract
The appearance of generative models has opened vast chemical spaces in the design of functional materials. Although machine learning interatomic potentials (MLIPs) have substantially accelerated phonon calculations, high-fidelity prediction of lattice thermal conductivity \k{appa}lat still requires accurate treatment of anharmonic interactions, which remains a key challenge for existing potentials across novel chemical spaces. To address this challenge, we present a comprehensive benchmark of 15 surrogate models for predicting \k{appa}lat using the Phonix database, which contains 6,966 entries with anharmonic phonon properties derived from first-principles calculations. Firstly, We categorize these surrogate models into three distinct groups: Physical-informed feature descriptors combined with ML models, end-to-end deep neural networks, and pre-trained MLIP-embeddings combined with ML models. By evaluating model performance across random, space-group disjoint (testing generalization to unseen crystal symmetries), and Out-Of-Distribution splits (OOD dataset that testing extrapolation to property regimes beyond the training range) based on \k{appa}lat, we probe both interpolation and exploration capabilities. Our results reveal that MLIP-embedded models excel in interpolation within well-sampled regions, deep neural network models especially ALiEGNN demonstrate superior robustness in OOD regimes critical for discovering novel low-\k{appa}lat. Additionally, we find a systematic degradation in performance when the structural representation is reduced. Although surrogate models exhibit lower accuracy than direct simulations using first-principles calculation, they reduce computational costs by orders of magnitude, enabling efficient high-throughput screening of thermoelectric materials with minimal loss in generative design workflows.