相关论文: Graph Residual Flow for Molecular Graph Generation

The simulation of microcirculatory blood flow in realistic vascular architectures poses significant challenges due to the multiscale nature of the problem and the topological complexity of capillary networks. In this work, we propose a…

Self-supervised neural language models have recently found wide applications in generative design of organic molecules and protein sequences as well as representation learning for downstream structure classification and functional…

Being the most cutting-edge generative methods, diffusion methods have shown great advances in wide generation tasks. Among them, graph generation attracts significant research attention for its broad application in real life. In our…

In this paper, we explore the potential of generative machine learning models as an alternative to the computationally expensive Monte Carlo (MC) simulations commonly used by the Large Hadron Collider (LHC) experiments. Our objective is to…

Conditional Flow Matching (CFM) models can generate high-quality samples from a non-informative prior, but they can be slow, often needing hundreds of network evaluations (NFE). To address this, we propose Implicit Dynamical Flow Fusion…

A graph generative model defines a distribution over graphs. One type of generative model is constructed by autoregressive neural networks, which sequentially add nodes and edges to generate a graph. However, the likelihood of a graph under…

Graph Representation Learning (GRL) methods have impacted fields from chemistry to social science. However, their algorithmic implementations are specialized to specific use-cases e.g.message passing methods are run differently from node…

Video frame interpolation is the task of creating an interframe between two adjacent frames along the time axis. So, instead of simply averaging two adjacent frames to create an intermediate image, this operation should maintain semantic…

Sliced-Wasserstein Flow (SWF) is a promising approach to nonparametric generative modeling but has not been widely adopted due to its suboptimal generative quality and lack of conditional modeling capabilities. In this work, we make two…

Graph Drawing techniques have been developed in the last few years with the purpose of producing aesthetically pleasing node-link layouts. Recently, the employment of differentiable loss functions has paved the road to the massive usage of…

Inverse generation problems, such as denoising without ground truth observations, is a critical challenge in many scientific inquiries and real-world applications. While recent advances in generative models like diffusion models,…

Generative models show great promise for the inverse design of molecules and inorganic crystals, but remain largely ineffective within more complex structures such as amorphous materials. Here, we present a diffusion model that reliably…

Recently, studies on machine learning have focused on methods that use symmetry implicit in a specific manifold as an inductive bias. Grassmann manifolds provide the ability to handle fundamental shapes represented as shape spaces, enabling…

We propose a unified, few-step generative modeling framework based on \emph{cumulative flow maps} for long-range transport in probability space, inspired by flow-map techniques for physical transport and dynamics. At its core is a…

Markov Random Fields (MRFs), a formulation widely used in generative image modeling, have long been plagued by the lack of expressive power. This issue is primarily due to the fact that conventional MRFs formulations tend to use simplistic…

The generation of drug-like molecules is crucial for drug design. Existing reinforcement learning (RL) methods often overlook structural information. However, feature engineering-based methods usually merely focus on binding affinity…

Existing graph generative models often face a critical trade-off between sample quality and generation speed. We introduce Autoregressive Noisy Filtration Modeling (ANFM), a flexible autoregressive framework that addresses both challenges.…

Normalizing Flows (NFs) are likelihood-based models for continuous inputs. They have demonstrated promising results on both density estimation and generative modeling tasks, but have received relatively little attention in recent years. In…

We propose a novel and trainable graph unpooling layer for effective graph generation. Given a graph with features, the unpooling layer enlarges this graph and learns its desired new structure and features. Since this unpooling layer is…

Generative models for source code are an interesting structured prediction problem, requiring to reason about both hard syntactic and semantic constraints as well as about natural, likely programs. We present a novel model for this problem…