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molecular graph generation

11 papers

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graph neural network (4) diffusion model (4) drug discovery (2) variational autoencoder (2) normalizing flow (2) generative model (2) hierarchical generation (1) adjacency matrix (1) chemical property (1) discrete flow (1)

Papers

Lift Your Molecules: Molecular Graph Generation in Latent Euclidean Space ICLR 2025 Probabilistic Graph Circuits: Deep Generative Models for Tractable Probabilistic Inference over Graphs UAI 2025 RetroDiff: Retrosynthesis as Multi-stage Distribution Interpolation AISTATS 2025 A Simple and Scalable Representation for Graph Generation ICLR 2024 Discriminator Guidance for Autoregressive Diffusion Models AISTATS 2024 Interpreting Equivariant Representations ICML 2024 Conditional Diffusion Based on Discrete Graph Structures for Molecular Graph Generation AAAI 2023 MolHF: A Hierarchical Normalizing Flow for Molecular Graph Generation IJCAI 2023 Flow Network based Generative Models for Non-Iterative Diverse Candidate Generation NeurIPS 2021 GraphDF: A Discrete Flow Model for Molecular Graph Generation ICML 2021 Junction Tree Variational Autoencoder for Molecular Graph Generation ICML 2018