sha256feng / mldl-md-dynamicsLinks
A repository of update in molecular dynamics field by recent progress in machine learning and deep learning.
☆324Updated last week
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:
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆289Updated 3 months ago
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆262Updated 7 months ago
- Converts an xyz file to an RDKit mol object☆292Updated last year
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆345Updated 3 weeks ago
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆313Updated 3 weeks ago
- OpenMM plugin to define forces with neural networks☆220Updated 11 months ago
- End-To-End Molecular Dynamics (MD) Engine using PyTorch☆677Updated 3 weeks ago
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆379Updated last week
- SchNet - a deep learning architecture for quantum chemistry☆281Updated 7 years ago
- Training neural network potentials☆463Updated last week
- Neural Network Force Field based on PyTorch☆284Updated 4 months ago
- CReM: chemically reasonable mutations framework☆261Updated last month
- Deep learning meets molecular dynamics.☆187Updated 6 years ago
- OpenMM tutorial for the MSBS course☆183Updated this week
- a molecular descriptor calculator☆455Updated last year
- Python-centric Cookiecutter for Molecular Computational Chemistry Packages☆444Updated last month
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆246Updated 2 years ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆274Updated last year
- A collection of QM data for training potential functions☆189Updated 11 months ago
- HTMD: Programming Environment for Molecular Discovery☆272Updated 2 months ago
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆332Updated last week
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆193Updated 2 years ago
- Software package for computer aided synthesis planning☆248Updated 2 years ago
- TorchANI 2.0 is an open-source library that supports training, development, and research of ANI-style neural network interatomic potentia…☆535Updated 3 weeks ago
- Auto3D generates low-energy conformers from SMILES/SDF☆187Updated last week
- Explainer for black box models that predict molecule properties☆346Updated 8 months ago
- ANI-1 neural net potential with python interface (ASE)☆226Updated last year
- Tutorials to learn how to work with the RDKit☆303Updated 2 years ago
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆349Updated 6 months ago
- Interaction Fingerprints for protein-ligand complexes and more☆470Updated last week