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1. learningmatter-mit/packflow learningmatter-mit/packflow Public

   Molecular crystal structure prediction with flow matching and RL

   Python 9

2. MolDQN-pytorch MolDQN-pytorch Public

   A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".

   Python 85 27

3. learningmatter-mit/symmetry-mcts learningmatter-mit/symmetry-mcts Public

   Molecular generation with constraints on symmetry of fragment connectivity

   Jupyter Notebook 4

4. chainer/chainer chainer/chainer Public

   A flexible framework of neural networks for deep learning

   Python 5.9k 1.3k