AG-Peter / encodermapLinks
python library for dimensionality reduction
☆29Updated last week
Alternatives and similar repositories for encodermap
Users that are interested in encodermap are comparing it to the libraries listed below
Sorting:
- How to analyze molecular dynamics data with PyEMMA☆76Updated 6 years ago
- Enhanced protein mutational sampling using time-lagged variational autoencoders☆30Updated 6 years ago
- A collection of molecular optimisers and property calculators for use with stk.☆24Updated last month
- A framework for using topological data analysis to extract structure/symmetry from scientific systems.☆25Updated 2 years ago
- ☆21Updated 5 years ago
- ☆11Updated 3 years ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆46Updated 3 years ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆38Updated 2 months ago
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆35Updated 3 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
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆38Updated 11 months ago
- Code for performing adversarial attacks on atomistic systems using NN potentials☆38Updated 2 years ago
- Machine learning predictions of bond dissociation energy☆61Updated 9 months ago
- A deep learning-based framework to uniquely identify an uncorrelated, isometric and meaningful latent representation.☆17Updated last year
- ☆15Updated 3 years ago
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆63Updated 2 years ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated 2 years ago
- ☆14Updated 3 years ago
- Genetic Algorithm Machine Learning (GAML) software package for automated force field parameterization.☆15Updated 4 years ago
- Package for consistent reporting of relative free energy results☆39Updated 2 weeks ago
- Automated reaction discovery and dataset generation with the growing string method☆20Updated 5 years ago
- Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output f…☆28Updated last month
- ☆17Updated last year
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 2 years ago
- ☆19Updated 3 years ago
- AIMNet-NSE model☆43Updated last year
- ☆19Updated 2 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- Calculation of water/solvent partition coefficients with Gromacs.☆28Updated 8 months ago
- Graph neural network for predicting NMR chemical shifts☆52Updated 3 years ago