Genetic-guided GFlowNets: Advancing in Practical Molecular Optimization Benchmark

This paper proposes a novel variant of GFlowNet, genetic-guided GFlowNet (Genetic GFN), which integrates an iterative genetic search into GFlowNet. Genetic search effectively guides the GFlowNet to high-rewarded regions, addressing global over-exploration that results in training inefficiency and exploring limited regions. In addition, training strategies, such as rank-based replay training and unsupervised maximum likelihood pre-training, are further introduced to improve the sample efficiency of Genetic GFN. The proposed method shows a state-of-the-art score of 16.213, significantly outperforming the reported best …

benchmark cs.lg cs.ne exploration global guides iterative novel optimization paper practical q-bio.bm search strategies training unsupervised