This repo summarizes relevant papers in generative drug design space with brief explanations
Rank papers based on year, citations, venue etc - cool idea
Constrained Graph Variational Autoencoders for Molecule Design [paper, code] (NeurIPS 2018, 282 citations)
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Generative Recurrent Networks for De Novo Drug Design [paper, code] (Molecular Informatics 2018, 295 citations)
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Molecular De-Novo Design Through Deep Reinforcement Learning [paper, code] (J. of Cheminformatics 2017, 599 citations)
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MegaSyn: Integrating Generative Molecule Design, Automated Analog Designer and Synthetic Viability Prediction [paper] (Chemarxiv 2021, 1 citation)
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Generative Models for Graph-Based Protein Design [paper, code] (NeurIPS 2019, 127 citations)
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Deep Reinforcement Learning for De Novo Drug Design [paper, code] (Science Advances 2018, 628 citations)
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A De Novo Molecular Generation Method Using Latent Vector Based Generative Adversarial Network [paper, code] (J. of Cheminformatics 2019, 117 citations)
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Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules [paper, code, code_Pytorch, code_TF] (Arxiv 2016, ACS Central Science 2018, 1810 citations)
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Generating Focused Molecule Libraries for Drug Discovery with Recurrent Neural Networks [paper, code - Not official] (ACS Central Science 2017, 825 citations)
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A Graph VAE and Graph Transformer Approach to Generating Molecular Graphs [paper] (ICML Workshop 2021, 2 citations)
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De novo molecular design and generative models [paper] (Drug Discovery Today 2021, 22 citations)
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Generative Models for De Novo Drug Design [paper] (J. of Medicinal Chemistry 2021, 4 citations)
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GuacaMol: Benchmarking Models for de Novo Molecular Design [paper, code] (J. of Cheminformatics 2019, 310 citations)
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Dual use of artificial-intelligence-powered drug discovery [paper - use your school/institution account for access] (Nature Machine Intelligence 2022, 2 citations)
... Broader Impact paper
Disease Variant Prediction With Deep Generative Models of Evolutionary Data [paper, code] (Nature 2021, 30 citations) ...