proteneer / timemachineLinks
Differentiate all the things!
☆164Updated last month
Alternatives and similar repositories for timemachine
Users that are interested in timemachine are comparing it to the libraries listed below
Sorting:
- Differentiable molecular simulation of proteins with a coarse-grained potential☆56Updated 10 months ago
- Pytorch differentiable molecular dynamics☆184Updated 3 years ago
- ☆92Updated 4 years ago
- Experiments with expanded ensembles to explore chemical space☆199Updated 3 months ago
- High-performance operations for neural network potentials☆99Updated 2 months ago
- High level API for using machine learning models in OpenMM simulations☆141Updated last week
- A data set of 20 million calculated off-equilibrium conformations for organic molecules☆99Updated 3 years ago
- OpenMM plugin to define forces with neural networks☆220Updated 11 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
- Codebase for Cormorant Neural Networks☆60Updated 3 years ago
- Olympus: a benchmarking framework for noisy optimization and experiment planning☆91Updated last year
- sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model☆163Updated 7 months ago
- COMP6 Benchmark dataset for ML potentials☆40Updated 7 years ago
- A collection of QM data for training potential functions☆190Updated 11 months ago
- Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)☆120Updated 3 years ago
- Deep learning meets molecular dynamics.☆186Updated 6 years ago
- Reinforcement Learning for Molecular Design Guided by Quantum Mechanics☆126Updated 2 years ago
- E3x is a JAX library for constructing efficient E(3)-equivariant deep learning architectures built on top of Flax.☆110Updated 10 months ago
- ML4Chem: Machine Learning for Chemistry and Materials☆100Updated last year
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆47Updated 4 years ago
- repository and website for tutorials on 3d Euclidean equivariant neural networks☆77Updated 4 years ago
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆292Updated 3 months ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆72Updated this week
- WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis☆209Updated last week
- 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…☆55Updated last year
- learning coarse-grained force fields☆65Updated 4 years ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆132Updated last year
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆193Updated 2 years ago
- Arbitrary-order derivatives of popular electronic structure methods, such as Hartree-Fock and coupled cluster theory.☆70Updated last year
- Repository of Quantum Datasets Publicly Available☆57Updated 7 months ago