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energy-minimization-methods

Here are 4 public repositories matching this topic...

mitkeng / peas

A user-friendly application for precise conformation sampling

machine-learning artificial-intelligence computational-chemistry mass-spectrometry python-application workflow-automation structure-prediction autonomy molecular-modeling ion-mobility-spectrometry ensemble-generation energy-minimization-methods gas-phase-molecules conformation-generation conformational-sampling

Updated Dec 25, 2025
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JonasGeiping / ParametricMajorization

New training strategies for energy minimization methods with learnable parameters (ICCV 2019)

machine-learning pytorch python37 energy-minimization-methods parametric-majorization

Updated Dec 4, 2019
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mitkeng / SEER

Gas phase molecular charge state predictor

machine-learning molecule web-application artificial-intelligence computational-chemistry high-throughput python-application structure-prediction molecular-modeling biomolecule protonation ion-mobility-spectrometry energy-minimization-methods gas-phase-molecules

Updated Aug 21, 2025
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zhukovanadezhda / steepest-descent

📉🏞️ Steepest Descent Algorithm for Water Molecules Energy Minimization 🔍🌊

molecular-dynamics gradient-descent steepest-descent energy-minimization-methods

Updated Mar 21, 2024
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