sha256feng / mldl-md-dynamics
A repository of update in molecular dynamics field by recent progress in machine learning and deep learning.
☆294Updated 3 years ago
Related projects ⓘ
Alternatives and complementary repositories for mldl-md-dynamics
- End-To-End Molecular Dynamics (MD) Engine using PyTorch☆571Updated last month
- Converts an xyz file to an RDKit mol object☆250Updated 7 months ago
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆214Updated this week
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆240Updated last month
- Training neural network potentials☆335Updated 2 months ago
- Interaction Fingerprints for protein-ligand complexes and more☆372Updated 3 weeks ago
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆251Updated this week
- Neural Network Force Field based on PyTorch☆238Updated this week
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆259Updated this week
- OpenMM plugin to define forces with neural networks☆185Updated last week
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆318Updated last week
- CReM: chemically reasonable mutations framework☆209Updated 6 months ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆233Updated 3 weeks ago
- Deep learning meets molecular dynamics.☆175Updated 5 years ago
- AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.☆365Updated this week
- Python-centric Cookiecutter for Molecular Computational Chemistry Packages☆399Updated 2 months ago
- DScribe is a python package for creating machine learning descriptors for atomistic systems.☆404Updated this week
- ☆339Updated last year
- OpenMM tutorial for the MSBS course☆147Updated this week
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆222Updated last year
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆264Updated 9 months ago
- Auto3D generates low-energy conformers from SMILES/SDF☆149Updated 3 months ago
- PDBFixer fixes problems in PDB files☆494Updated last week
- the simple alchemistry library☆199Updated last week
- ATOM3D: tasks on molecules in three dimensions☆303Updated last year
- active learning for accelerated high-throughput virtual screening☆163Updated 5 months ago
- Tutorials to learn how to work with the RDKit☆265Updated last year
- a molecular descriptor calculator☆367Updated 9 months ago
- SchNet - a deep learning architecture for quantum chemistry☆228Updated 6 years ago
- ANI-1 neural net potential with python interface (ASE)☆219Updated 8 months ago