msultan / vde_metadynamicsLinks
Enhanced protein mutational sampling using time-lagged variational autoencoders
☆30Updated 6 years ago
Alternatives and similar repositories for vde_metadynamics
Users that are interested in vde_metadynamics are comparing it to the libraries listed below
Sorting:
- ☆73Updated 2 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆24Updated 5 years ago
- Graph-based generative model☆24Updated 6 years ago
- ☆12Updated 4 years ago
- Population-based De Novo Molecule Generation, Using Grammatical Evolution☆41Updated 4 years ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 3 years ago
- ☆25Updated 4 years ago
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆33Updated 3 weeks ago
- Calculation of water/solvent partition coefficients with Gromacs.☆27Updated 7 months ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆31Updated last year
- In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes☆32Updated 4 years ago
- Challenge details, inputs, and results for the SAMPL7 series of challenges☆46Updated 3 years ago
- ☆31Updated 6 years ago
- ☆43Updated 3 years ago
- ☆21Updated 5 years ago
- Yet another ML method comparison☆16Updated 2 years ago
- An experimental repo for experimenting with PyTorch models☆35Updated 2 years ago
- Message Passing Neural Networks for Atomic/Bond Property Prediction☆17Updated 4 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 4 years ago
- Applying deep neural networks for retrosynthesis tasks☆37Updated 5 years ago
- ☆45Updated 4 years ago
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆79Updated 4 years ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 3 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆11Updated 5 years ago
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆53Updated last year
- A concise and easy-to-customize reimplementation of "ChemProp" (Yang et al, 2019) in PyTorch Geometric.☆22Updated 2 years ago
- ☆50Updated last year
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆26Updated 3 years ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago