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:
- ☆53Updated 3 years ago
- Differentiate all the things!☆162Updated last week
- Python energy landscape explorer☆99Updated last month
- JAXChem is a JAX-based deep learning library for complex and versatile chemical modeling☆81Updated 5 years ago
- Distance-based Analysis of DAta-manifolds in python☆138Updated last month
- funsies is a lightweight workflow engine 🔧☆41Updated 4 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
- ☆38Updated 3 years ago
- Differentiable molecular simulation of proteins with a coarse-grained potential☆56Updated 9 months ago
- Bayesian algorithm execution (BAX)☆55Updated 4 years ago
- A brain for self-driving laboratories☆45Updated 7 months ago
- ☆135Updated 7 years ago
- Shaded 😎 quantile plots☆12Updated 3 years ago
- Wigner's 3J, 6J, 9J symbols for python☆22Updated 5 months ago
- Datasets for open forcefield parameterization and development☆11Updated 6 years ago
- E3x is a JAX library for constructing efficient E(3)-equivariant deep learning architectures built on top of Flax.☆110Updated 9 months ago
- polygon (ring network) discovery from XYZ files☆10Updated 9 years ago
- Olympus: a benchmarking framework for noisy optimization and experiment planning☆92Updated last year
- Automatically differentiable atomistic potentials for molecular simulations☆56Updated 7 years ago
- ☆63Updated 3 years ago
- Library for training Gaussian Processes on Molecules☆36Updated 3 years ago
- ☆91Updated 4 years ago
- ☆44Updated last year
- Deep learning meets molecular dynamics.☆187Updated 6 years ago
- MaxEnt code for fitting simulation outcomes/statistical models to observations☆16Updated 3 years ago
- ☆23Updated last year
- Annotated implementations of equivariant (graph) neural networks in Jax: EGNN, SEGNN, NequIP.☆40Updated 10 months ago
- Course materials for "Applied AI for Materials Science and Engineering"☆69Updated 3 years ago
- Insert SVG images into matplotlib elements. Can be used to also compose matplotlib plots by nesting them.☆87Updated 4 months ago