相关论文: DGFN: Double Generative Flow Networks

Extracting appropriate features to represent a corpus is an important task for textual mining. Previous attention based work usually enhance feature at the lexical level, which lacks the exploration of feature augmentation at the sentence…

Building efficient and effective generative models for neural network weights has been a research focus of significant interest that faces challenges posed by the high-dimensional weight spaces of modern neural networks and their…

This work applies Generative Flow Networks (GFlowNets) to three graph optimization problems: the Traveling Salesperson Problem, Minimum Spanning Tree, and Shortest Path. GFlowNets are generative models that learn to sample solutions…

Generating novel molecules with higher properties than the training space, namely the out-of-distribution generation, is important for de novo drug design. However, it is not easy for distribution learning-based models, for example…

Accurately predicting drug-drug interactions (DDI) for emerging drugs, which offer possibilities for treating and alleviating diseases, with computational methods can improve patient care and contribute to efficient drug development.…

Design of de novo biological sequences with desired properties, like protein and DNA sequences, often involves an active loop with several rounds of molecule ideation and expensive wet-lab evaluations. These experiments can consist of…

Traditional reinforcement learning often struggles to generate diverse, high-reward solutions, especially in domains like drug design and black-box function optimization. Markov Chain Monte Carlo (MCMC) methods provide an alternative method…

To design a drug given a biological molecule by using deep learning methods, there are many successful models published recently. People commonly used generative models to design new molecules given certain protein. LiGAN was regarded as…

Generative models now produce images with such stunning realism that they can easily deceive the human eye. While this progress unlocks vast creative potential, it also presents significant risks, such as the spread of misinformation.…

Accurate prediction of molecular properties is essential in drug discovery and related fields. However, existing graph neural networks (GNNs) often struggle to simultaneously capture both local and global molecular structures. In this work,…

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…

Deep generative neural networks (DGNNs) have achieved realistic and high-quality data generation. In particular, the adversarial training scheme has been applied to many DGNNs and has exhibited powerful performance. Despite of recent…

This paper introduces Bayesian Flow Networks (BFNs), a new class of generative model in which the parameters of a set of independent distributions are modified with Bayesian inference in the light of noisy data samples, then passed as input…

Deep-learning has achieved good performance and shown great potential for solving forward and inverse problems. In this work, two categories of innovative deep-learning based inverse modeling methods are proposed and compared. The first…

Reinforcement Learning (RL) algorithms aim to learn an optimal policy by iteratively sampling actions to learn how to maximize the total expected return, $R(x)$. GFlowNets are a special class of algorithms designed to generate diverse…

Generative Flow Networks (GFlowNets) are amortized inference models designed to sample from unnormalized distributions over composable objects, with applications in generative modeling for tasks in fields such as causal discovery, NLP, and…

Active researches are currently being performed to incorporate the wealth of scientific knowledge into data-driven approaches (e.g., neural networks) in order to improve the latter's effectiveness. In this study, the Theory-guided Neural…

Influence maximization is key topic in data mining, with broad applications in social network analysis and viral marketing. In recent years, researchers have increasingly turned to machine learning techniques to address this problem. They…

Progress in graph neural networks has grown rapidly in recent years, with many new developments in drug discovery, medical diagnosis, and recommender systems. While this progress is significant, many networks are `black boxes' with little…

Graph convolutional networks (GCNs) are \emph{discriminative models} that directly model the class posterior $p(y|\mathbf{x})$ for semi-supervised classification of graph data. While being effective, as a representation learning approach,…