相关论文: Graph Residual Flow for Molecular Graph Generation

In image restoration, single-step discriminative mappings often lack fine details via expectation learning, whereas generative paradigms suffer from inefficient multi-step sampling and noise-residual coupling. To address this dilemma, we…

Graph neural networks (GNNs) have been used extensively for addressing problems in drug design and discovery. Both ligand and target molecules are represented as graphs with node and edge features encoding information about atomic elements…

Recent data-efficient molecular generation approaches exploit graph grammars to introduce interpretability into the generative models. However, grammar learning therein relies on expert annotation or unreliable heuristics for algorithmic…

In this paper, we aim to synthesize cell microscopy images under different molecular interventions, motivated by practical applications to drug development. Building on the recent success of graph neural networks for learning molecular…

Recently, deep generative models have revealed itself as a promising way of performing de novo molecule design. However, previous research has focused mainly on generating SMILES strings instead of molecular graphs. Although current graph…

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…

Graphs are fundamental data structures which concisely capture the relational structure in many important real-world domains, such as knowledge graphs, physical and social interactions, language, and chemistry. Here we introduce a powerful…

Graph generation is a fundamental problem in various domains, including chemistry and social networks. Recent work has shown that molecular graph generation using recurrent neural networks (RNNs) is advantageous compared to traditional…

Many data-driven decision problems are formulated using a nominal distribution estimated from historical data, while performance is ultimately determined by a deployment distribution that may be shifted, context-dependent, partially…

We consider the generation of photonic graph states in a linear optics setting where sequential non-deterministic fusion measurements are used to build large graph states out of small linear clusters and develop a framework to optimize the…

Flow matching casts sample generation as learning a continuous-time velocity field that transports noise to data. Existing flow matching networks typically predict each point's velocity independently, considering only its location and time…

Graph generative models can be classified into two prominent families: one-shot models, which generate a graph in one go, and sequential models, which generate a graph by successive additions of nodes and edges. Ideally, between these two…

Deep generative models for graph-structured data offer a new angle on the problem of chemical synthesis: by optimizing differentiable models that directly generate molecular graphs, it is possible to side-step expensive search procedures in…

In this work, we develop a new approach to generative density estimation for exchangeable, non-i.i.d. data. The proposed framework, FlowScan, combines invertible flow transformations with a sorted scan to flexibly model the data while…

We introduce Prior-Informed Flow Matching (PIFM), a conditional flow model for graph reconstruction. Reconstructing graphs from partial observations remains a key challenge; classical embedding methods often lack global consistency, while…

One-step generative modeling seeks to generate high-quality data samples in a single function evaluation, significantly improving efficiency over traditional diffusion or flow-based models. In this work, we introduce Modular MeanFlow (MMF),…

Diffusion models achieve state-of-the-art performance in generating realistic objects and have been successfully applied to images, text, and videos. Recent work has shown that diffusion can also be defined on graphs, including graph…

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…

Time-evolving traffic flow forecasting are playing a vital role in intelligent transportation systems and smart cities. However, the dynamic traffic flow forecasting is a highly nonlinear problem with complex temporal-spatial dependencies.…

Generating new molecules with specified chemical and biological properties via generative models has emerged as a promising direction for drug discovery. However, existing methods require extensive training/fine-tuning with a large dataset,…