AI-assisted inverse design of sequence-ordered high intrinsic thermal conductivity polymers

Artificial intelligence (AI) promotes the polymer design paradigm from a traditional trial-and-error approach to a data-driven style. Achieving high thermal conductivity (TC) for intrinsic polymers is urgent because of their importance in the thermal management of many industrial applications such as microelectronic devices and integrated circuits. In this work, we have proposed a robust AI-assisted workflow for the inverse design of high TC polymers. By using 1144 polymers with known computational TCs, we construct a surrogate deep neural network model for TC prediction and extract a polymer-unit library with 32 sequences. Two state-of-the-art multi-objective optimization algorithms of unified non-dominated sorting genetic algorithm III (U-NSGA-III) and q-noisy expected hypervolume improvement (qNEHVI) are employed for sequence-ordered polymer design with both high TC and synthetic possibility. For triblock polymer design, the result indicates that qNHEVI is capable of exploring a diversity of optimal polymers at the Pareto front, but the uncertainty in Quasi-Monte Carlo sampling makes the trials costly. The performance of U-NSGA-III is affected by the initial random structures and usually falls into a locally optimal solution, but it takes fewer attempts with lower costs. 20 parallel U-NSGA-III runs are conducted to design the pentablock polymers with high TC, and half of the candidates among 1921 generated polymers achieve the targets (TC > 0.4 W/(mK) and SA < 3.0). Ultimately, we check the TC of 50 promising polymers through molecular dynamics simulations and reveal the intrinsic connections between microstructures and TCs. Our developed AI-assisted inverse design approach for polymers is flexible and universal, and can be extended to the design of polymers with other target properties.