论文标题
通过基于能量的Gflownets进行建模离散联合分布的一致培训
Consistent Training via Energy-Based GFlowNets for Modeling Discrete Joint Distributions
论文作者
论文摘要
给定奖励功能$ r(x)$,生成流动网络(GFLOWNETS)表现出显着的性能改进,以产生多样化的离散对象$ x $,这表明该物体的实用性并通过监督的学习来独立于Gflownet进行了培训,以预测理想的属性$ y $ y $ $ $ $ x $。我们假设这可能导致训练$ r $的归纳优化偏见与训练Gflownet之间的不相容性,这可能会导致样本较差,并缓慢适应分布变化。在这项工作中,我们基于与Gflownets共同学习的基于能量的模型的最新工作,并将其扩展到对多个变量的学习,我们称之为联合能量的Gflownets(JEBGFN),例如肽序列及其抗菌活性。基于能量的模型的联合学习(用作GFLOWNET的奖励)可以解决不兼容的问题,因为奖励功能$ r $和GFLOWNET采样器均经过培训。我们发现,这种联合训练或基于联合能量的配方会导致产生抗微生物肽的显着改善。由于训练序列是由于进化或人工选择的高抗生素活性而产生的,因此序列的分布中可能存在一些结构,从而揭示了有关抗生素活性的信息。这将带来建模其共同体与纯判别建模的优势。我们还评估了在积极学习环境中发现抗微生物肽的JEBGFN。
Generative Flow Networks (GFlowNets) have demonstrated significant performance improvements for generating diverse discrete objects $x$ given a reward function $R(x)$, indicating the utility of the object and trained independently from the GFlowNet by supervised learning to predict a desirable property $y$ given $x$. We hypothesize that this can lead to incompatibility between the inductive optimization biases in training $R$ and in training the GFlowNet, potentially leading to worse samples and slow adaptation to changes in the distribution. In this work, we build upon recent work on jointly learning energy-based models with GFlowNets and extend it to learn the joint over multiple variables, which we call Joint Energy-Based GFlowNets (JEBGFNs), such as peptide sequences and their antimicrobial activity. Joint learning of the energy-based model, used as a reward for the GFlowNet, can resolve the issues of incompatibility since both the reward function $R$ and the GFlowNet sampler are trained jointly. We find that this joint training or joint energy-based formulation leads to significant improvements in generating anti-microbial peptides. As the training sequences arose out of evolutionary or artificial selection for high antibiotic activity, there is presumably some structure in the distribution of sequences that reveals information about the antibiotic activity. This results in an advantage to modeling their joint generatively vs. pure discriminative modeling. We also evaluate JEBGFN in an active learning setting for discovering anti-microbial peptides.