Nikita Morozov

Ian Maksimov, Nikita Morozov, Denis Belomestny et al.

Generative Flow Networks (GFlowNets) are a framework for sampling structured objects via stochastic trajectories in a directed graph. In this work, we establish a theoretical connection between non-acyclic GFlowNets and optimal transport (OT). We show that fixing the initial flow distribution in a minimum-flow GFlowNet reduces its objective to a Kantorovich OT problem with graph-induced shortest path costs. At the optimum, the learned GFlowNet policy therefore encodes an optimal transport plan from the source distribution to the target distribution: we show that sampling trajectories from the minimum-flow GFlowNet recovers the corresponding optimal coupling. Our formulation enables applying the GFlowNet learning framework to OT problems on large graphs via edge flows and neural parameterization. Experiments confirm agreement with exact OT solvers and demonstrate that GFlowNets can learn high-quality transport plans.

Nikita Morozov, Denis Rakitin, Oleg Desheulin et al.

In view synthesis, a neural radiance field approximates underlying density and radiance fields based on a sparse set of scene pictures. To generate a pixel of a novel view, it marches a ray through the pixel and computes a weighted sum of radiance emitted from a dense set of ray points. This rendering algorithm is fully differentiable and facilitates gradient-based optimization of the fields. However, in practice, only a tiny opaque portion of the ray contributes most of the radiance to the sum. We propose a simple end-to-end differentiable sampling algorithm based on inverse transform sampling. It generates samples according to the probability distribution induced by the density field and picks non-transparent points on the ray. We utilize the algorithm in two ways. First, we propose a novel rendering approach based on Monte Carlo estimates. This approach allows for evaluating and optimizing a neural radiance field with just a few radiance field calls per ray. Second, we use the sampling algorithm to modify the hierarchical scheme proposed in the original NeRF work. We show that our modification improves reconstruction quality of hierarchical models, at the same time simplifying the training procedure by removing the need for auxiliary proposal network losses.

Daniil Tiapkin, Nikita Morozov, Alexey Naumov et al.

The recently proposed generative flow networks (GFlowNets) are a method of training a policy to sample compositional discrete objects with probabilities proportional to a given reward via a sequence of actions. GFlowNets exploit the sequential nature of the problem, drawing parallels with reinforcement learning (RL). Our work extends the connection between RL and GFlowNets to a general case. We demonstrate how the task of learning a generative flow network can be efficiently redefined as an entropy-regularized RL problem with a specific reward and regularizer structure. Furthermore, we illustrate the practical efficiency of this reformulation by applying standard soft RL algorithms to GFlowNet training across several probabilistic modeling tasks. Contrary to previously reported results, we show that entropic RL approaches can be competitive against established GFlowNet training methods. This perspective opens a direct path for integrating RL principles into the realm of generative flow networks.

Nikita Morozov, Ian Maksimov, Daniil Tiapkin et al.

In this paper, we present a novel learning framework for finding shortest paths in graphs utilizing Generative Flow Networks (GFlowNets). First, we examine theoretical properties of GFlowNets in non-acyclic environments in relation to shortest paths. We prove that, if the total flow is minimized, forward and backward policies traverse the environment graph exclusively along shortest paths between the initial and terminal states. Building on this result, we show that the pathfinding problem in an arbitrary graph can be solved by training a non-acyclic GFlowNet with flow regularization. We experimentally demonstrate the performance of our method in pathfinding in permutation environments and in solving Rubik's Cubes. For the latter problem, our approach shows competitive results with state-of-the-art machine learning approaches designed specifically for this task in terms of the solution length, while requiring smaller search budget at test-time.

Valeriy Berezovskiy, Nikita Morozov

Knowledge distillation (KD) is a powerful model compression technique broadly used in practical deep learning applications. It is focused on training a small student network to mimic a larger teacher network. While it is widely known that KD can offer an improvement to student generalization in i.i.d setting, its performance under domain shift, i.e. the performance of student networks on data from domains unseen during training, has received little attention in the literature. In this paper we make a step towards bridging the research fields of knowledge distillation and domain generalization. We show that weight averaging techniques proposed in domain generalization literature, such as SWAD and SMA, also improve the performance of knowledge distillation under domain shift. In addition, we propose a simplistic weight averaging strategy that does not require evaluation on validation data during training and show that it performs on par with SWAD and SMA when applied to KD. We name our final distillation approach Weight-Averaged Knowledge Distillation (WAKD).

Daniil Tiapkin, Artem Agarkov, Nikita Morozov et al.

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.

Nikita Morozov, Ian Maksimov, Daniil Tiapkin et al.

Generative Flow Networks (GFlowNets) are a family of generative models that learn to sample objects from a given probability distribution, potentially known up to a normalizing constant. Instead of working in the object space, GFlowNets proceed by sampling trajectories in an appropriately constructed directed acyclic graph environment, greatly relying on the acyclicity of the graph. In our paper, we revisit the theory that relaxes the acyclicity assumption and present a simpler theoretical framework for non-acyclic GFlowNets in discrete environments. Moreover, we provide various novel theoretical insights related to training with fixed backward policies, the nature of flow functions, and connections between entropy-regularized RL and non-acyclic GFlowNets, which naturally generalize the respective concepts and theoretical results from the acyclic setting. In addition, we experimentally re-examine the concept of loss stability in non-acyclic GFlowNet training, as well as validate our own theoretical findings.

Timofei Gritsaev, Nikita Morozov, Sergey Samsonov et al.

Generative Flow Networks (GFlowNets) are a family of generative models that learn to sample objects with probabilities proportional to a given reward function. The key concept behind GFlowNets is the use of two stochastic policies: a forward policy, which incrementally constructs compositional objects, and a backward policy, which sequentially deconstructs them. Recent results show a close relationship between GFlowNet training and entropy-regularized reinforcement learning (RL) problems with a particular reward design. However, this connection applies only in the setting of a fixed backward policy, which might be a significant limitation. As a remedy to this problem, we introduce a simple backward policy optimization algorithm that involves direct maximization of the value function in an entropy-regularized Markov Decision Process (MDP) over intermediate rewards. We provide an extensive experimental evaluation of the proposed approach across various benchmarks in combination with both RL and GFlowNet algorithms and demonstrate its faster convergence and mode discovery in complex environments.

Timofei Gritsaev, Nikita Morozov, Kirill Tamogashev et al.

This paper explores the challenges and benefits of a trainable destruction process in diffusion samplers -- diffusion-based generative models trained to sample an unnormalised density without access to data samples. Contrary to the majority of work that views diffusion samplers as approximations to an underlying continuous-time model, we view diffusion models as discrete-time policies trained to produce samples in very few generation steps. We propose to trade some of the elegance of the underlying theory for flexibility in the definition of the generative and destruction policies. In particular, we decouple the generation and destruction variances, enabling both transition kernels to be learned as unconstrained Gaussian densities. We show that, when the number of steps is limited, training both generation and destruction processes results in faster convergence and improved sampling quality on various benchmarks. Through a robust ablation study, we investigate the design choices necessary to facilitate stable training. Finally, we show the scalability of our approach through experiments on GAN latent space sampling for conditional image generation.

Nikita Morozov, Daniil Tiapkin, Sergey Samsonov et al.

Generative Flow Networks (GFlowNets) treat sampling from distributions over compositional discrete spaces as a sequential decision-making problem, training a stochastic policy to construct objects step by step. Recent studies have revealed strong connections between GFlowNets and entropy-regularized reinforcement learning. Building on these insights, we propose to enhance planning capabilities of GFlowNets by applying Monte Carlo Tree Search (MCTS). Specifically, we show how the MENTS algorithm (Xiao et al., 2019) can be adapted for GFlowNets and used during both training and inference. Our experiments demonstrate that this approach improves the sample efficiency of GFlowNet training and the generation fidelity of pre-trained GFlowNet models.