COFlowNet: Conservative Constraints on Flows Enable High-Quality Candidate Generation
Keywords: generative flow network, offline RL, molecule design
TL;DR: We propose an offline version of generative flow network.
Abstract: Generative flow networks (GFlowNet) have been considered as powerful tools for generating candidates with desired properties. Given that evaluating the property of candidates can be complex and time-consuming, existing GFlowNets train proxy models for efficient online evaluation. However, the performance of proxy models is heavily dependent on the amount of data and is of considerable uncertainty. Therefore, it is of great interest that how to develop an offline GFlowNet that does not rely on online evaluation. Under offline setting, the limited data results in insufficient exploration of state space. The insufficient exploration means that offline GFlowNets can hardly generate satisfying candidates out of the distribution of training data. Therefore, it is critical to restrict the offline model to act in the distribution of training data. The distinctive training goal of GFlownets poses a unique challenge for making such restrictions. Tackling the challenge, we propose Conservative Offline GFlowNet (COFlowNet) in this paper. We define unsupported flow, edges containing unseen states in training data. Models can learn extremely few knowledge about unsupported flow from training data. By constraining the model from exploring unsupported flows, we restrict COFlowNet to explore as optimal trajectories on the training set as possible, thus generating better candidates. In order to improve the diversity of candidates, we further introduce a quantile version of unsupported flow restriction. Experimental result on several widely-used datasets validates the effectiveness of COFlowNet in generating high-scored and diverse candidates. All implementations are available at https://anonymous.4open.science/r/COFlowNet-2872.
Primary Area: reinforcement learning
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Submission Number: 9900
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