Skip to yearly menu bar Skip to main content


Poster

Genetic-guided GFlowNets for Sample Efficient Molecular Optimization

Hyeonah Kim · Minsu Kim · Sanghyeok Choi · Jinkyoo Park

[ ]
Wed 11 Dec 4:30 p.m. PST — 7:30 p.m. PST

Abstract:

The challenge of discovering new molecules with desired properties is crucial in domains like drug discovery and material design. Recent advances in deep learning-based generative methods have shown promise but face the issue of sample efficiency due to the computational expense of evaluating the reward function. This paper proposes a novel algorithm for sample-efficient molecular optimization by distilling a powerful genetic algorithm into deep generative policy using GFlowNets training, the off-policy method for amortized inference. This approach enables the deep generative policy to learn from domain knowledge, which has been explicitly integrated into the genetic algorithm. Our method achieves state-of-the-art performance in the official molecular optimization benchmark, significantly outperforming previous methods. It also demonstrates effectiveness in designing inhibitors against SARS-CoV-2 with substantially fewer reward calls.

Live content is unavailable. Log in and register to view live content