sha256feng / mldl-md-dynamicsLinks
A repository of update in molecular dynamics field by recent progress in machine learning and deep learning.
β322Updated 4 years ago
Alternatives and similar repositories for mldl-md-dynamics
Users that are interested in mldl-md-dynamics are comparing it to the libraries listed below
Sorting:
- Converts an xyz file to an RDKit mol objectβ270Updated 6 months ago
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm πΉhttps://arxiv.org/abs/2010.01196β241Updated last month
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)β313Updated this week
- Python implementation of the multistate Bennett acceptance ratio (MBAR)β262Updated 2 weeks ago
- End-To-End Molecular Dynamics (MD) Engine using PyTorchβ649Updated 6 months ago
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avaiβ¦β350Updated this week
- OpenMM plugin to define forces with neural networksβ201Updated 5 months ago
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.β283Updated last month
- Training neural network potentialsβ423Updated last month
- OpenMM tutorial for the MSBS courseβ171Updated this week
- SchNet - a deep learning architecture for quantum chemistryβ253Updated 6 years ago
- Neural Network Force Field based on PyTorchβ277Updated this week
- Deep learning meets molecular dynamics.β181Updated 6 years ago
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.β314Updated last year
- ANI-1 neural net potential with python interface (ASE)β224Updated last year
- CReM: chemically reasonable mutations frameworkβ236Updated last month
- A collection of QM data for training potential functionsβ178Updated 5 months ago
- Python-centric Cookiecutter for Molecular Computational Chemistry Packagesβ430Updated last week
- HTMD: Programming Environment for Molecular Discoveryβ268Updated last month
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.β186Updated 2 years ago
- Interaction Fingerprints for protein-ligand complexes and moreβ434Updated last week
- Explainer for black box models that predict molecule propertiesβ333Updated 2 months ago
- the simple alchemistry libraryβ218Updated 3 weeks ago
- active learning for accelerated high-throughput virtual screeningβ187Updated last year
- a molecular descriptor calculatorβ417Updated last year
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representationsβ¦β239Updated 2 years ago
- β357Updated 2 months ago
- Software package for computer aided synthesis planningβ233Updated last year
- Auto3D generates low-energy conformers from SMILES/SDFβ174Updated 2 months ago
- MoleculeKit: Your favorite molecule manipulation kitβ226Updated 2 weeks ago