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} }