A closed-loop framework using G-SchNet and XPaiNN for multi-objective inverse molecular design via iterative fine-tuning. For detailed environment setup and installation guidance, please refer to the official repositories:
The original dataset used in this study is publicly available at Figshare, DOI: 10.6084/m9.figshare.30341920. It includes configuration files, pretrained model weights (.pt), and logs used for model evaluation.The core framework scripts for single, dual, and triple objective optimization have been included in this repository.