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1. noegroup/ScoreMD noegroup/ScoreMD Public

   A framework for training energy-based diffusion models for sampling and energy estimation.

   Python 108 12

2. Variational-Doob Variational-Doob Public

   Lagrangian formulation of Doob's h-transform allowing for efficient rare event sampling

   Jupyter Notebook 58 8

3. DiffDock-Pocket DiffDock-Pocket Public

   Implementation of DiffDock-Pocket: Diffusion for Pocket-Level Docking with Side Chain Flexibility

   Python 39 9

4. ML4MolSim/hamiltonian-flow-maps ML4MolSim/hamiltonian-flow-maps Public

   Learning Hamiltonian Flow Maps via Mean Flow Consistency for Large-Timestep Molecular Dynamics

   Python 39 5

5. ThinkingTransistor/Sigma ThinkingTransistor/Sigma Public archive

   Rocket powered machine learning. Create, compare, adapt, improve - artificial intelligence at the speed of thought.

   C# 121 13