alan-turing-institute / ThermodynamicAnalyticsToolkitLinks
Sampling-based approach to analyse neural networks using TensorFlow
☆23Updated 6 years ago
Alternatives and similar repositories for ThermodynamicAnalyticsToolkit
Users that are interested in ThermodynamicAnalyticsToolkit are comparing it to the libraries listed below
Sorting:
- Differentiate all the things!☆162Updated 3 weeks ago
- ☆53Updated 3 years ago
- A brain for self-driving laboratories☆45Updated 6 months ago
- JAXChem is a JAX-based deep learning library for complex and versatile chemical modeling☆81Updated 5 years ago
- Python energy landscape explorer☆99Updated 3 weeks ago
- Distance-based Analysis of DAta-manifolds in python☆137Updated last week
- Analyze correlated motions in MD trajectories with only a few lines of Python.☆32Updated 7 years ago
- Monte Carlo and parallel tempering routines built on the pele foundation☆22Updated last year
- Library for training Gaussian Processes on Molecules☆36Updated 3 years ago
- Phoenics: Bayesian optimization for efficient experiment planning☆94Updated 6 years ago
- Arbitrary-order derivatives of popular electronic structure methods, such as Hartree-Fock and coupled cluster theory.☆70Updated last year
- Datasets for open forcefield parameterization and development☆11Updated 6 years ago
- Differentiable molecular simulation of proteins with a coarse-grained potential☆56Updated 8 months ago
- Olympus: a benchmarking framework for noisy optimization and experiment planning☆91Updated last year
- ☆43Updated last year
- Shaded 😎 quantile plots☆12Updated 3 years ago
- funsies is a lightweight workflow engine 🔧☆41Updated 4 years ago
- ☆38Updated 3 years ago
- MaxEnt code for fitting simulation outcomes/statistical models to observations☆16Updated 3 years ago
- ☆135Updated 7 years ago
- Graph Inference on MoLEcular Topology☆26Updated 2 years ago
- Uncertainty Quantification, Decision Making under Uncertainty, Stochastic Modeling, HPC Optimization☆27Updated last month
- polygon (ring network) discovery from XYZ files☆10Updated 9 years ago
- Learning free energy landscapes using artificial neural networks☆14Updated 8 years ago
- ☆90Updated 4 years ago
- Winter is coming...☆13Updated 6 years ago
- Manage large and heterogeneous data spaces on the file system.☆137Updated this week
- Python framework for multi-parameter optimization and evaluation of protein folding models☆17Updated 4 years ago
- Deep learning meets molecular dynamics.☆187Updated 6 years ago
- Basis sets, estimators and solvers for the variational approach of conformation dynamics. NOTE: the code has been merged with PyEMMA and …☆10Updated 9 years ago