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query to see all available qualifiers see our documentation cancel create saved search sign in sign up appearance settings resetting focus you signed in with another tab or window reload to refresh your session you signed out in another tab or window reload to refresh your session you switched accounts on another tab or window reload to refresh your session dismiss alert message explore topics trending collections events github sponsors molecule generation star here are 83 public repositories matching this topic language all filter by language all 83 python 58 jupyter notebook 19 html 2 javascript 1 typescript 1 sort most stars sort options most stars fewest stars most forks fewest forks recently updated least recently updated molecularai reinvent4 star 820 code issues pull requests discussions ai molecular design tool for de novo design scaffold hopping r group replacement linker design and molecule optimization reinforcement learning ai deep learning chemistry cheminformatics ml neural networks drug discovery transfer learning drug design denovo design molecule generation astrazeneca generative ai updated jun 22 2026 python maabuu posebusters star 386 code issues pull requests plausibility checks for generated molecule poses testing docking rdkit molecule generation updated mar 7 2026 python microsoft molecule generation star 329 code issues pull requests implementation of moler a generative model of molecular graphs which supports scaffold constrained generation deep learning generative model graph neural networks molecule generation updated jan 4 2024 python edapinenut cbgbench star 327 code issues pull requests official code repository of cbgbench fill in the blank of protein molecule complex binding graph benchmark generative model drug design diffusion models molecule generation generative ai updated sep 14 2025 python minkaixu geoldm star 276 code issues pull requests geometric latent diffusion models for 3d molecule generation molecule drug discovery geometric deep learning deep generative model diffusion models molecule generation icml 2023 updated jun 9 2023 python morgancthomas molscore star 241 code issues pull requests an automated scoring function to facilitate and standardize the evaluation of goal directed generative models for de novo molecular design benchmark drug design molecule generation de novo drug design cheminform generative ai molecule scoring updated apr 21 2026 python harryjo97 gdss star 192 code issues pull requests official code repository for the paper score based generative modeling of graphs via the system of stochastic differential equations icml 2022 stochastic differential equations graph generation diffusion models molecule generation score based generative modeling updated nov 16 2023 python gensi thuair molcraft star 157 code issues pull requests official repository for molcraft series drug discovery drug design 3d molecules models molecule generation bayesian flow networks updated oct 27 2025 jupyter notebook blazerye drugassist star 144 code issues pull requests briefings in bioinformatics drugassist a large language model for molecule optimization drug discovery molecule generation large language models ai for science instruction tuning molecule optimization instruction datasets updated apr 2 2025 python gmh14 data_efficient_grammar star 100 code issues pull requests iclr 2022 data efficient graph grammar learning for molecular generation formal languages graph learning graph neural networks grammar learning molecule generation symbolic representation efficient deep learning updated aug 29 2023 jupyter notebook cch1999 posecheck star 98 code issues pull requests pose checks for 3d structure based drug design methods generative model docking drug design molecule generation updated nov 3 2024 python kxz18 unimomo star 96 code issues pull requests codes for our paper unimomo unified generative modeling of 3d molecules for de novo binder design icml 2025 generative model molecule generation peptide design antibody design updated dec 7 2025 python pengxingang moldiff star 96 code issues pull requests moldiff addressing the atom bond inconsistency problem in 3d molecule diffusion generation diffusion models molecule generation ai4science updated jul 23 2024 python undeadpixel reinvent randomized star 93 code issues pull requests recurrent neural network using randomized smiles strings to generate molecules machine learning recurrent neural networks drug discovery generative models molecule generation updated feb 5 2020 python futianfan reinforced genetic algorithm star 80 code issues pull requests structure based drug design reinforcement learning and genetic algorithm reinforcement learning genetic algorithm drug discovery drug design molecule generation updated jul 17 2023 python yangling0818 ipdiff star 61 code issues pull requests iclr 2024 protein ligand interaction prior for binding aware 3d molecule diffusion models 3d molecules models diffusion models molecule generation updated sep 6 2024 python gensi thuair geobfn star 59 code issues pull requests implementation for iclr2024 oral paper unified generative modeling of 3d molecules with bayesian flow networks 3d molecules models geometric deep learning deep generative model molecule generation bayesian flow networks updated jun 4 2024 jupyter notebook membrizard ml_conformer_generator star 58 code issues pull requests discussions a tool for spatially aware molecule design and optimisation via equivariant diffusion and gcn reinforcement learning deep learning neural network chemistry paper pytorch rdkit pretrained models graph convolutional networks diffusion models molecule generation conformers molecule design updated jul 17 2026 python phlippe categoricalnf star 57 code issues pull requests official repository for categorical normalizing flows via continuous transformations graph generation normalizing flows molecule generation updated feb 22 2021 python thunlp mt ps vae star 44 code issues pull requests this repo contains the codes for our paper molecule generation by principal subgraph mining and assembling drug discovery molecule generation fragment based drug discovery updated apr 24 2024 python load more improve this page add a description image and links to the molecule generation topic page so that developers can more easily learn about it curate this topic add this topic to your repo to associate your repository with the molecule generation topic visit your repo s landing page and select manage topics learn more footer 2026 github inc footer navigation terms privacy security status community docs contact manage cookies do not share my personal information you can t perform that action at this time