Software
Recent Papers:
JaxSGMC: Modular stochastic gradient MCMC in JAX
Published code:
![](/fileadmin/_processed_/9/3/csm_MOFactiveLearningCode_d9b44ef5ed.png)
Partial charge prediction trained with AL using Dropout MC
Code for partial charge prediction graph neural network trained with active learning using Dropout Monte Carlo.
![](/fileadmin/_processed_/d/f/csm_FusedCode_b82853fffe.png)
ML potentials trained on DFT and EXP data
Code for training ML potentials concurrently on ab initio and experimental data.
![](/fileadmin/_processed_/c/c/csm_RelativeEntropyCode_ed277c9aee.png)
Relative Entropy Minimization
Code for training of coarse-grained molecular models with relative entropy minimization.
![](/fileadmin/_processed_/6/4/csm_DimeNet_JAX_eace519bd0.png)
Jax / Haiku implementation of DimeNet++
This DimeNet++ implementation can be used for molecular dynamics simulations with Jax, M.D. and for molecular property prediction.