Pinned Repositories
mikimo
A program to automatically perform microkinetic modeling and generate microkinetic volcano plots for homogeneous catalysis reactions using energy data.
ai4chem_project
A platform to train GNN models to learn IFLP-related properties
e3_diffusion_for_molecules
GoodVibes
Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
guide4compchem-MU
For current members and newcomer at compchem@MU group after you have completed Aj. Panida materials
mikimo_p
A program to automatically perform microkinetic modeling and generate microkinetic volcano plots for homogeneous catalysis reactions using energy data.
Properties-to-molecules-Inverse-Mapping
Mappring properties to molecules in QM7-X
reinvent-scoring
REINVENT4
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
torchdrug
A powerful and flexible machine learning platform for drug discovery
pregHosh's Repositories
pregHosh/ai4chem_project
A platform to train GNN models to learn IFLP-related properties
pregHosh/guide4compchem-MU
For current members and newcomer at compchem@MU group after you have completed Aj. Panida materials
pregHosh/e3_diffusion_for_molecules
pregHosh/GoodVibes
Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
pregHosh/mikimo_p
A program to automatically perform microkinetic modeling and generate microkinetic volcano plots for homogeneous catalysis reactions using energy data.
pregHosh/Properties-to-molecules-Inverse-Mapping
Mappring properties to molecules in QM7-X
pregHosh/reinvent-scoring
pregHosh/REINVENT4
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
pregHosh/torchdrug
A powerful and flexible machine learning platform for drug discovery