Flow Network based Generative Models for Non-Iterative Diverse Candidate Generation

This paper is about the problem of learning a stochastic policy for generating an object (like a molecular graph) from a sequence of actions, such that the probability of generating an object is proportional to a given positive reward for that object. Whereas standard return maximization tends to converge to a single return-maximizing sequence, there are cases where we would like to sample a diverse set of high-return solutions. These arise, for example, in black-box function optimization when few rounds are possible, each with large batches of queries, where the batches should be diverse, e.g., in the design of new molecules. One can also see this as a problem of approximately converting an energy function to a generative distribution. While MCMC methods can achieve that, they are expensive and generally only perform local exploration.