MG2FlowNet: Accelerating High-Reward Sample Generation via Enhanced MCTS and Greediness Control

Generative Flow Networks (GFlowNets) have emerged as a powerful tool for generating diverse and high-reward structured objects by learning to sample from a distribution proportional to a given reward function. Unlike conventional reinforcement learning (RL) approaches that prioritize optimization of a single trajectory, GFlowNets seek to balance diversity and reward by modeling the entire trajectory distribution. This capability makes them especially suitable for domains such as molecular design and combinatorial optimization. However, existing GFlowNets sampling strategies tend to overexplore and struggle to consistently generate high-reward samples, particularly in large search spaces with sparse high-reward regions. Therefore, improving the probability of generating high-reward samples without sacrificing diversity remains a key challenge under this premise. In this work, we integrate an enhanced Monte Carlo Tree Search (MCTS) into the GFlowNets sampling process, using MCTS-based policy evaluation to guide the generation toward high-reward trajectories and Polynomial Upper Confidence Trees (PUCT) to balance exploration and exploitation adaptively, and we introduce a controllable mechanism to regulate the degree of greediness. Our method enhances exploitation without sacrificing diversity by dynamically balancing exploration and reward-driven guidance. The experimental results show that our method can not only accelerate the speed of discovering high-reward regions but also continuously generate high-reward samples, while preserving the diversity of the generative distribution. All implementations are available at https://github.com/ZRNB/MG2FlowNet.