Bilun Sun

Marco Jiralerspong, Bilun Sun, Danilo Vucetic et al.

Generative flow networks (GFlowNets) are sequential sampling models trained to match a given distribution. GFlowNets have been successfully applied to various structured object generation tasks, sampling a diverse set of high-reward objects quickly. We propose expected flow networks (EFlowNets), which extend GFlowNets to stochastic environments. We show that EFlowNets outperform other GFlowNet formulations in stochastic tasks such as protein design. We then extend the concept of EFlowNets to adversarial environments, proposing adversarial flow networks (AFlowNets) for two-player zero-sum games. We show that AFlowNets learn to find above 80% of optimal moves in Connect-4 via self-play and outperform AlphaZero in tournaments.

Marco Jiralerspong, Esther Derman, Danilo Vucetic et al.

A major bottleneck in scientific discovery consists of narrowing an exponentially large set of objects, such as proteins or molecules, to a small set of promising candidates with desirable properties. While this process can rely on expert knowledge, recent methods leverage reinforcement learning (RL) guided by a proxy reward function to enable this filtering. By employing various forms of entropy regularization, these methods aim to learn samplers that generate diverse candidates that are highly rated by the proxy function. In this work, we make two main contributions. First, we show that these methods are liable to generate overly diverse, suboptimal candidates in large search spaces. To address this issue, we introduce a novel unified operator that combines several regularized RL operators into a general framework that better targets peakier sampling distributions. Secondly, we offer a novel, robust RL perspective of this filtering process. The regularization can be interpreted as robustness to a compositional form of uncertainty in the proxy function (i.e., the true evaluation of a candidate differs from the proxy's evaluation). Our analysis leads us to a novel, easy-to-use algorithm we name trajectory general mellowmax (TGM): we show it identifies higher quality, diverse candidates than baselines in both synthetic and real-world tasks. Code: https://github.com/marcojira/tgm.