UniMol-HEDH-Fuel
This repository contains fine-tuned Uni-Mol models for predicting six physicochemical properties of hydrocarbon fuels (flash point, melting point, boiling point, density, net heat of combustion, and specific impulse) from molecular SMILES.
Repository Structure
finetuned_gdb13/ — Model fine-tuned on a GDB-13 hydrocarbon subset (316,069 molecules, C₁₁–C₁₃).finetuned_qme14s/ — Model further fine-tuned on a QMe14S hydrocarbon subset (26,145 molecules, C₁₁–C₁₇).
