相关论文: QGFN: Controllable Greediness with Action Values

We propose the Value Gradient Sampler (VGS), a diffusion sampler parameterized by value functions. VGS generates samples from an unnormalized target density (i.e., energy) by evolving randomly initialized particles along the gradient of the…

The application of generative models for experimental drug discovery campaigns is severely limited by the difficulty of designing molecules de novo that can be synthesized in practice. Previous works have leveraged Generative Flow Networks…

Many reinforcement learning tasks can benefit from explicit planning based on an internal model of the environment. Previously, such planning components have been incorporated through a neural network that partially aligns with the…

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…

The computational cost associated with simulating fluid flows can make it infeasible to run many simulations across multiple flow conditions. Building upon concepts from generative modeling, we introduce a new method for learning neural…

Graph neural networks (GNN) have recently emerged as a vehicle for applying deep network architectures to graph and relational data. However, given the increasing size of industrial datasets, in many practical situations the message passing…

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…

Graph convolutional neural networks (GCNNs) have been attracting increasing research attention due to its great potential in inference over graph structures. However, insufficient effort has been devoted to the aggregation methods between…

We introduce a new regression framework, Gaussian process regression networks (GPRN), which combines the structural properties of Bayesian neural networks with the non-parametric flexibility of Gaussian processes. This model accommodates…

Retrieval-Augmented Generation (RAG) based on knowledge graphs (KGs) enhances large language models (LLMs) by providing structured and interpretable external knowledge. However, existing KG-based RAG methods struggle to retrieve accurate…

Graph neural networks (GNNs) have demonstrated significant success in various applications, such as node classification, link prediction, and graph classification. Active learning for GNNs aims to query the valuable samples from the…

Combinatorial optimization (CO) problems are often NP-hard and thus out of reach for exact algorithms, making them a tempting domain to apply machine learning methods. The highly structured constraints in these problems can hinder either…

Advanced generative model (e.g., diffusion model) derived from simplified continuity assumptions of data distribution, though showing promising progress, has been difficult to apply directly to geometry generation applications due to the…

We derive a novel generative model from iterative Gaussian posterior inference. By treating the generated sample as an unknown variable, we can formulate the sampling process in the language of Bayesian probability. Our model uses a…

Classical diffusion models have shown superior generative results. Exploring them in the quantum domain can advance the field of quantum generative learning. This work introduces Quantum Generative Diffusion Model (QGDM) as their simple and…

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 explore the feasibility of combining Graph Neural Network-based policy architectures with Deep Reinforcement Learning as an approach to problems in systems. This fits particularly well with operations on networks, which naturally take…

Different types of neural networks have been used to solve the flow sensing problem in turbulent flows, namely to estimate velocity in wall-parallel planes from wall measurements. Generative adversarial networks (GANs) are among the most…

Generative flows models enjoy the properties of tractable exact likelihood and efficient sampling, which are composed of a sequence of invertible functions. In this paper, we incorporate matrix exponential into generative flows. Matrix…

Deep feedforward neural networks (DFNNs) are a powerful tool for functional approximation. We describe flexible versions of generalized linear and generalized linear mixed models incorporating basis functions formed by a DFNN. The…