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drug design

36 papers

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Co-occurring keywords · papers mentioning both

molecular generation (21) graph neural network (9) molecule generation (8) diffusion model (8) drug discovery (6) reinforcement learning (5) generative model (4) molecular design (3) property prediction (3) molecular representation (3)

Papers

LinkerNet: Fragment Poses and Linker Co-Design with 3D Equivariant Diffusion NeurIPS 2023 MDM: Molecular Diffusion Model for 3D Molecule Generation AAAI 2023 Uni-Mol: A Universal 3D Molecular Representation Learning Framework ICLR 2023 3DLinker: An E(3) Equivariant Variational Autoencoder for Molecular Linker Design ICML 2022 Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets ICML 2022 Sample Efficiency Matters: A Benchmark for Practical Molecular Optimization NeurIPS 2022 Zero-Shot 3D Drug Design by Sketching and Generating NeurIPS 2022 Hit and Lead Discovery with Explorative RL and Fragment-based Molecule Generation NeurIPS 2021 CogMol: Target-Specific and Selective Drug Design for COVID-19 Using Deep Generative Models NeurIPS 2020 Communicative Representation Learning on Attributed Molecular Graphs IJCAI 2020 Learning to Navigate The Synthetically Accessible Chemical Space Using Reinforcement Learning ICML 2020