Popular repositories Loading

1. NeuralForceField NeuralForceField Public

   Neural Network Force Field based on PyTorch

   Jupyter Notebook 271 57

2. geom geom Public

   GEOM: Energy-annotated molecular conformations

   Jupyter Notebook 224 29

3. peptimizer peptimizer Public

   Peptide optimization with Machine Learning

   Jupyter Notebook 74 27

4. PatentChem PatentChem Public

   Downloads USPTO patents and finds molecules related to keyword queries

   Python 60 5

5. Atomistic-Adversarial-Attacks Atomistic-Adversarial-Attacks Public

   Code for performing adversarial attacks on atomistic systems using NN potentials

   Python 37 10

6. uvvisml uvvisml Public

   Predict optical properties of molecules with machine learning.

   Jupyter Notebook 31 8