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Shu-Wen Zhang

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Open access Sep 2026

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 framework, on a dataset of 316,069 hydrocarbo...

Wen-Xin Zhai, Jin-Zhe Zeng, Shu-Wen Zhang et al. · 1 citation

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