🧬 awesome-molecular-generation

Awesome papers related to generative molecular modeling and design.

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[Elsevier 2022] Deep learning approaches for de novo drug design: An overview [Paper]

[ICLR 2022] Iterative Refinement Graph Neural Network for Antibody Sequence-Structure Co-design [Paper][Code]
[ICLR 2022] GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation [Paper][Code]
[ICML 2022] Generating 3D Molecules for Target Protein Binding [Paper][Code]
[ICML 2022] Equivariant Diffusion for Molecule Generation in 3D [Paper][Code]
[arXiv 2022] Protein Structure and Sequence Generation with Equivariant Denoising Diffusion Probabilistic Models [Paper]
[arXiv 2022] Diffusion probabilistic modeling of protein backbones in 3D for the motif-scaffolding problem [Paper]
[bioRxiv 2022] Antigen-Specific Antibody Design and Optimization with Diffusion-Based Generative Models. [Paper]

[NeurIPS 2021] A 3D Generative Model for Structure-Based Drug Design [Paper][Code]

[NeurIPS 2020] Barking up the right tree: an approach to search over molecule synthesis DAGs [Paper][Code]
[NeurIPS 2020 (MLCB)] ProGen: Language Modeling for Protein Generation [Paper][Code]

[NeurIPS 2019] Generative models for graph-based protein design [Paper][Code]
[Journal of Chemical Information and Modeling 2019] GuacaMol: Benchmarking Models for de Novo Molecular Design [Paper][Code]

[ACS Cental Science 2017] Generating Focussed Molecule Libraries for Drug Discovery with Recurrent Neural Networks [Paper]