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1. CMD-GEN CMD-GEN Public

   Coarse-grained and Multi-dimensional Data-driven molecular generation (CMD-GEN). This framework bridges three-dimensional ligand-protein complex data with two-dimensional drug-like molecule data by…

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2. CMD-SCORE CMD-SCORE Public

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3. CMD-FGKpuu CMD-FGKpuu Public

   A formula-guided network prediction model, CMD-FGKpuu, which performed well on multiple benchmark tests, marking the first demonstration of the potential of deep learning for Kp,uu prediction.

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4. CMD-OPT CMD-OPT Public

   CMD-OPT (Constrained molecular design-optimization), a two-stage molecular optimization tool based on a known active lead compound, aimed at discovering potent RIPK2 inhibitors.

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5. ALLIN ALLIN Public

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6. annotated_deep_learning_paper_implementations annotated_deep_learning_paper_implementations Public

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   🧑‍🏫 60+ Implementations/tutorials of deep learning papers with side-by-side notes 📝; including transformers (original, xl, switch, feedback, vit, ...), optimizers (adam, adabelief, sophia, ...), ga…

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