Fast and Accurate Prediction of Lattice Thermal Conductivity via Machine Learning Surrogates
This paper benchmarks 15 machine learning surrogate models on a large Phonix database to predict lattice thermal conductivity, revealing that while MLIP-embedded models excel in interpolation, deep neural networks like ALiEGNN offer superior robustness for out-of-distribution extrapolation, thereby enabling efficient high-throughput screening of thermoelectric materials at a fraction of the computational cost of first-principles simulations.