相关论文: DGFN: Double Generative Flow Networks

Drug discovery using deep learning has attracted a lot of attention of late as it has obvious advantages like higher efficiency, less manual guessing and faster process time. In this paper, we present a novel neural network for generating…

Recent research into solving vehicle routing problems (VRPs) has gained significant traction, particularly through the application of deep (reinforcement) learning for end-to-end solution construction. However, many current…

Graph Neural Networks (GNNs) are an emerging research field. This specialized Deep Neural Network (DNN) architecture is capable of processing graph structured data and bridges the gap between graph processing and Deep Learning (DL). As…

The de novo design of molecular structures using deep learning generative models introduces an encouraging solution to drug discovery in the face of the continuously increased cost of new drug development. From the generation of original…

Phylogenetics is a branch of computational biology that studies the evolutionary relationships among biological entities. Its long history and numerous applications notwithstanding, inference of phylogenetic trees from sequence data remains…

Generative models see increasing use in computer-aided drug design. However, while performing well at capturing distributions of molecular motifs, they often produce synthetically inaccessible molecules. To address this, we introduce…

This paper builds bridges between two families of probabilistic algorithms: (hierarchical) variational inference (VI), which is typically used to model distributions over continuous spaces, and generative flow networks (GFlowNets), which…

Unitary Synthesis, the decomposition of a unitary matrix into a sequence of quantum gates, is a fundamental challenge in quantum compilation. Prevailing reinforcement learning (RL) approaches are often hampered by sparse reward signals,…

Symbolic regression (SR) is an area of interpretable machine learning that aims to identify mathematical expressions, often composed of simple functions, that best fit in a given set of covariates $X$ and response $y$. In recent years, deep…

Generating molecular graphs is crucial in drug design and discovery but remains challenging due to the complex interdependencies between nodes and edges. While diffusion models have demonstrated their potentiality in molecular graph design,…

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,…

This paper studies Generative Flow Networks (GFlowNets), which learn to sample objects proportionally to a given reward function through the trajectory of state transitions. In this work, we observe that GFlowNets tend to under-exploit the…

Generative Flow Networks (GFlowNets) are a novel class of generative models designed to sample from unnormalized distributions and have found applications in various important tasks, attracting great research interest in their training…

Predicting drug-gene associations is crucial for drug development and disease treatment. While graph neural networks (GNN) have shown effectiveness in this task, they face challenges with data sparsity and efficient contrastive learning…

Generative flow networks (GFNs) are a class of models for sequential sampling of composite objects, which approximate a target distribution that is defined in terms of an energy function or a reward. GFNs are typically trained using a flow…

Multimedia systems underpin modern digital interactions, facilitating seamless integration and optimization of resources across diverse multimedia applications. To meet growing personalization demands, multimedia systems must efficiently…

While Markov chain Monte Carlo methods (MCMC) provide a general framework to sample from a probability distribution defined up to normalization, they often suffer from slow convergence to the target distribution when the latter is highly…

Graph neural networks (GNNs), as topology/structure-aware models within deep learning, have emerged as powerful tools for AI-aided drug discovery (AIDD). By directly operating on molecular graphs, GNNs offer an intuitive and expressive…

There are many frameworks for deep generative modeling, each often presented with their own specific training algorithms and inference methods. Here, we demonstrate the connections between existing deep generative models and the recently…

Generative adversarial network (GAN) has been shown to be useful in various applications, such as image recognition, text processing and scientific computing, due its strong ability to learn complex data distributions. In this study, a…