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conformation-generation
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Codebase of the paper "Str2Str: A Score-based Framework for Zero-shot Protein Conformation Sampling" (ICLR 2024)
molecular-dynamicscomputational-biologypytorchmolecular-simulationgenerative-modelsdiffusion-modelsconformation-generation
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Mar 7, 2024 - Python
Codebase of paper "Structure Language Models for Protein Conformation Generation" (ICLR'25)
protein-structuremolecular-dynamicspytorchproteinlanguage-modelgeneration-modelsconformation-generationgenerative-ai
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Feb 24, 2025 - Python
🧪 Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)
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Aug 3, 2021 - Python
Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping
virtual-screeningpharmacophoregeometric-deep-learningconformation-generationmetalloenyzmetarget-fishing
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Jun 12, 2025 - Python
A user-friendly application for precise conformation sampling
machine-learningartificial-intelligencecomputational-chemistrymass-spectrometrypython-applicationworkflow-automationstructure-predictionautonomymolecular-modelingion-mobility-spectrometryensemble-generationenergy-minimization-methodsgas-phase-moleculesconformation-generationconformational-sampling
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Feb 9, 2025
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