Generative Flow Networks (GFlowNets; GFNs) are a class of generative models that learn to sample compositional objects proportionally to their a priori unknown value, their reward. We focus on the case where the reward has a specified, actionable structure, namely that it is submodular. We show submodularity can be harnessed to retrieve upper bounds on the reward of compositional objects that have not yet been observed. We provide in-depth analyses of the probability of such bounds occurring, as well as how many unobserved compositional objects can be covered by a bound. Following the Optimism in the Face of Uncertainty principle, we then introduce SUBo-GFN, which uses the submodular upper bounds to train a GFN. We show that SUBo-GFN generates orders of magnitude more training data than classical GFNs for the same number of queries to the reward function. We demonstrate the effectiveness of SUBo-GFN in terms of distribution matching and high-quality candidate generation on synthetic and real-world submodular tasks.

Generative Flow Networks (GFlowNets), a class of generative models over discrete and structured sample spaces, have been previously applied to the problem of inferring the marginal posterior distribution over the directed acyclic graph (DAG) of a Bayesian Network, given a dataset of observations. Based on recent advances extending this framework to non-discrete sample spaces, we propose in this paper to approximate the joint posterior over not only the structure of a Bayesian Network, but also the parameters of its conditional probability distributions. We use a single GFlowNet whose sampling policy follows a two-phase process: the DAG is first generated sequentially one edge at a time, and then the corresponding parameters are picked once the full structure is known. Since the parameters are included in the posterior distribution, this leaves more flexibility for the local probability models of the Bayesian Network, making our approach applicable even to non-linear models parametrized by neural networks. We show that our method, called JSP-GFN, offers an accurate approximation of the joint posterior, while comparing favorably against existing methods on both simulated and real data.

In this paper, we present gfnx, a fast and scalable package for training and evaluating Generative Flow Networks (GFlowNets) written in JAX. gfnx provides an extensive set of environments and metrics for benchmarking, accompanied with single-file implementations of core objectives for training GFlowNets. We include synthetic hypergrids, multiple sequence generation environments with various editing regimes and particular reward designs for molecular generation, phylogenetic tree construction, Bayesian structure learning, and sampling from the Ising model energy. Across different tasks, gfnx achieves significant wall-clock speedups compared to Pytorch-based benchmarks (such as torchgfn library) and author implementations. For example, gfnx achieves up to 55 times speedup on CPU-based sequence generation environments, and up to 80 times speedup with the GPU-based Bayesian network structure learning setup. Our package provides a diverse set of benchmarks and aims to standardize empirical evaluation and accelerate research and applications of GFlowNets. The library is available on GitHub (https://github.com/d-tiapkin/gfnx) and on pypi (https://pypi.org/project/gfnx/). Documentation is available on https://gfnx.readthedocs.io.

Generative flow networks are able to sample, via sequential construction, high-reward, complex objects according to a reward function. However, such reward functions are often estimated approximately from noisy data, leading to epistemic uncertainty in the learnt policy. We present an approach to quantify this uncertainty by constructing a surrogate model composed of a polynomial chaos expansion, fit on a small ensemble of trained flow networks. This model learns the relationship between reward functions, parametrised in a low-dimensional space, and the probability distributions over actions at each step along a trajectory of the flow network. The surrogate model can then be used for inexpensive Monte Carlo sampling to estimate the uncertainty in the policy given uncertain rewards. We illustrate the performance of our approach on a discrete and continuous grid-world, symbolic regression, and a Bayesian structure learning task.

Bayes' rule naturally allows for inference refinement in a streaming fashion, without the need to recompute posteriors from scratch whenever new data arrives.

We show that our "Joint Structure and

In addition to being a challenging problem due to the super-exponentially large search space, learning a single DAG structure from data may also lead to confident but incorrect predictions (Madigan et al.,