Wenxi Zhai

Pretrained 3D Molecular Representations Enable Data-Efficient Discovery of High-Energy-Density Fuels

High-energy-density hydrocarbon (HEDH) fuels are essential for aerospace propulsion, yet the design of such fuels is limited by the scarcity of reliable property data. In this work, we fine-tuned Uni-Mol, a pretrained three-dimensional (3D) molecular representation learning frame...