molecular generation

Full-Atom Protein Pocket Design via Iterative Refinement NeurIPS 2023 Learning Subpocket Prototypes for Generalizable Structure-based Drug Design ICML 2023 LinkerNet: Fragment Poses and Linker Co-Design with 3D Equivariant Diffusion NeurIPS 2023 MDM: Molecular Diffusion Model for 3D Molecule Generation AAAI 2023 MolXPT: Wrapping Molecules with Text for Generative Pre-training ACL 2023 SE(3) diffusion model with application to protein backbone generation ICML 2023 Trans-Dimensional Generative Modeling via Jump Diffusion Models NeurIPS 2023 3DLinker: An E(3) Equivariant Variational Autoencoder for Molecular Linker Design ICML 2022 Data-Efficient Graph Grammar Learning for Molecular Generation ICLR 2022 Learning to Extend Molecular Scaffolds with Structural Motifs ICLR 2022 Modular Flows: Differential Molecular Generation NeurIPS 2022 Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets ICML 2022 Sample Efficiency Matters: A Benchmark for Practical Molecular Optimization NeurIPS 2022 Score-based Generative Modeling of Graphs via the System of Stochastic Differential Equations ICML 2022 Spanning Tree-based Graph Generation for Molecules ICLR 2022 Spatial Graph Attention and Curiosity-driven Policy for Antiviral Drug Discovery ICLR 2022 Zero-Shot 3D Drug Design by Sketching and Generating NeurIPS 2022 A 3D Generative Model for Structure-Based Drug Design NeurIPS 2021 E(n) Equivariant Normalizing Flows NeurIPS 2021 Hit and Lead Discovery with Explorative RL and Fragment-based Molecule Generation NeurIPS 2021 Improving black-box optimization in VAE latent space using decoder uncertainty NeurIPS 2021 MARS: Markov Molecular Sampling for Multi-objective Drug Discovery ICLR 2021 MolGrow: A Graph Normalizing Flow for Hierarchical Molecular Generation AAAI 2021 Towered Actor Critic For Handling Multiple Action Types In Reinforcement Learning For Drug Discovery AAAI 2021 A Generative Model for Molecular Distance Geometry ICML 2020