This is the repository for our paper "Molecule Design by Latent Space Energy-based Modeling and Gradual Distribution Shifting" in UAI 2023. PDF

In this paper, we studied the following property optimization tasks:

• single-objective p-logP maximization
• single-objective QED maximization
• single-objective ESR1 maximization
• single-objective ACAA1 maximization
• multi-objective (ESR1, QED, SA) optmization
• multi-objective (ACAA1, QED, SA) optmization

We follow the previous work LIMO for setting up RDKit, Open Babel and AutoDock-GPU. We extend our gratitude to the authors for their significant contributions.

@inproceedings{kong2023molecule,
  title={Molecule Design by Latent Space Energy-Based Modeling and Gradual Distribution Shifting},
  author={Kong, Deqian and Pang, Bo and Han, Tian and Wu, Ying Nian},
  booktitle={Uncertainty in Artificial Intelligence},
  pages={1109--1120},
  year={2023},
  organization={PMLR}
}