论文标题

多目标Gflownets

Multi-Objective GFlowNets

论文作者

Jain, Moksh, Raparthy, Sharath Chandra, Hernandez-Garcia, Alex, Rector-Brooks, Jarrid, Bengio, Yoshua, Miret, Santiago, Bengio, Emmanuel

论文摘要

我们研究在多目标优化的背景下生成不同候选者的问题。在机器学习(例如药物发现和材料设计)的许多应用中,目标是产生同时优化一组潜在冲突目标的候选者。此外,这些目标通常是对某些潜在感兴趣的某些潜在特性的不完善评估,这使得产生多样化的候选人很重要,以便为昂贵的下游评估提供多种选择。我们提出了多目标Gflownets(MOGFNS),这是一种基于Gflownets生成多种帕累托最佳解决方案的新方法。我们介绍了MOGFN:MOGFN-PC的两个变体,该变体模拟了由标量函数定义的独立子问题家族,并具有奖励条件的Gflownets和MogFN-AL,该家族求解了一个由主动学习圈中的采集函数定义的子问题的顺序。我们对各种综合和基准任务的实验证明了拟议方法在帕累托的性能方面的优势,重要的是改善了候选人的多样性,这是这项工作的主要贡献。

We study the problem of generating diverse candidates in the context of Multi-Objective Optimization. In many applications of machine learning such as drug discovery and material design, the goal is to generate candidates which simultaneously optimize a set of potentially conflicting objectives. Moreover, these objectives are often imperfect evaluations of some underlying property of interest, making it important to generate diverse candidates to have multiple options for expensive downstream evaluations. We propose Multi-Objective GFlowNets (MOGFNs), a novel method for generating diverse Pareto optimal solutions, based on GFlowNets. We introduce two variants of MOGFNs: MOGFN-PC, which models a family of independent sub-problems defined by a scalarization function, with reward-conditional GFlowNets, and MOGFN-AL, which solves a sequence of sub-problems defined by an acquisition function in an active learning loop. Our experiments on wide variety of synthetic and benchmark tasks demonstrate advantages of the proposed methods in terms of the Pareto performance and importantly, improved candidate diversity, which is the main contribution of this work.

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