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1. MSRMD-CGMM MSRMD-CGMM Public

   This comprises the essential input files and scripts necessary for conducting constrained density functional theory (CDFT)-based fitting, as well as Multiscale Reactive Molecular Dynamics/Coarse-Gr…

   Python 1 2

2. Variational-Autoencoder Variational-Autoencoder Public

   Implementation of variational autoencoders (VAEs) for generating a large dataset of molecular structures along a reaction coordinate, given a small training dataset.

   Python

3. Deep-Playground Deep-Playground Public

   This has some miscellaneous neural network-based codes - from GNNs for molecular property prediction to recurrent NNs.

   Jupyter Notebook

4. Equivariant-NNPs-for-bulk-water Equivariant-NNPs-for-bulk-water Public

   Final project - Structural and dynamical properties of liquid water using neural network potentials

   Python

5. Three-body-projection Three-body-projection Public

   This generates an effective composite potential by projecting three-body interactions onto a simple, pairwise potential.

   Jupyter Notebook

6. Reinforcement-learning-biological-networks Reinforcement-learning-biological-networks Public

   This code uses reinforcement learning to simulate spiking activity in real biological networks.

   Python