Related papers: Generative Flow Networks for Precise Reward-Orient…

Graph generation is a fundamental task with broad applications, such as drug discovery. Recently, discrete flow matching-based graph generation, \aka, graph flow model (GFM), has emerged due to its superior performance and flexible…

We present energy-based generative flow networks (EB-GFN), a novel probabilistic modeling algorithm for high-dimensional discrete data. Building upon the theory of generative flow networks (GFlowNets), we model the generation process by a…

Recently, graph neural networks (GNNs) have proved to be suitable in tasks on unstructured data. Particularly in tasks as community detection, node classification, and link prediction. However, most GNN models still operate with static…

Graph Convolutional Networks (GCNs) have gained significant developments in representation learning on graphs. However, current GCNs suffer from two common challenges: 1) GCNs are only effective with shallow structures; stacking multiple…

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,…

Graph prediction problems prevail in data analysis and machine learning. The inverse prediction problem, namely to infer input data from given output labels, is of emerging interest in various applications. In this work, we develop…

We propose a novel approach to learn relational policies for classical planning based on learning to rank actions. We introduce a new graph representation that explicitly captures action information and propose a Graph Neural Network (GNN)…

Recent advances in text-to-image diffusion models have achieved impressive image generation capabilities. However, it remains challenging to control the generation process with desired properties (e.g., aesthetic quality, user intention),…

Generative Flow Networks (GFlowNets) are recently proposed models for learning stochastic policies that generate compositional objects by sequences of actions with the probability proportional to a given reward function. The central problem…

Learning generative models for graph-structured data is challenging because graphs are discrete, combinatorial, and the underlying data distribution is invariant to the ordering of nodes. However, most of the existing generative models for…

Generating novel graph structures that optimize given objectives while obeying some given underlying rules is fundamental for chemistry, biology and social science research. This is especially important in the task of molecular graph…

Graph Neural Networks (GNNs) play a crucial role in various fields. However, most existing deep graph learning frameworks assume pre-stored static graphs and do not support training on graph streams. In contrast, many real-world graphs are…

We propose a novel pool-based Active Learning framework constructed on a sequential Graph Convolution Network (GCN). Each image's feature from a pool of data represents a node in the graph and the edges encode their similarities. With a…

Generative Flow Networks (GFlowNets) are a flexible family of amortized samplers trained to generate discrete and compositional objects with probability proportional to a reward function. However, learning efficiency is constrained by the…

In Bayesian structure learning, we are interested in inferring a distribution over the directed acyclic graph (DAG) structure of Bayesian networks, from data. Defining such a distribution is very challenging, due to the combinatorially…

We introduce Graph Neural Processes (GNP), inspired by the recent work in conditional and latent neural processes. A Graph Neural Process is defined as a Conditional Neural Process that operates on arbitrary graph data. It takes features of…

Although Generative Flow Networks (GFlowNets) are designed to capture multiple modes of a reward function, they often suffer from mode collapse in practice, getting trapped in early-discovered modes and requiring prolonged training to find…

Generative flow networks (GFlowNets) are amortized variational inference algorithms that are trained to sample from unnormalized target distributions over compositional objects. A key limitation of GFlowNets until this time has been that…

Subgraph GNNs are provably expressive neural architectures that learn graph representations from sets of subgraphs. Unfortunately, their applicability is hampered by the computational complexity associated with performing message passing on…

Generative flow networks (GFlowNets) are a family of algorithms for training a sequential sampler of discrete objects under an unnormalized target density and have been successfully used for various probabilistic modeling tasks. Existing…