tsudalab / comboLinks
COMmon Bayesian Optimization
☆155Updated 4 years ago
Alternatives and similar repositories for combo
Users that are interested in combo are comparing it to the libraries listed below
Sorting:
- XenonPy is a Python Software for Materials Informatics☆141Updated last year
- PHYSBO -- optimization tools for PHYsics based on Bayesian Optimization☆77Updated last week
- COMBO for Python 3☆34Updated 2 years ago
- Live Debian GNU/Linux System for MateriApps Applications☆57Updated 3 months ago
- ☆44Updated this week
- Automated crystal structure analysis based on blackbox optimisation☆32Updated 9 months ago
- Phoenics: Bayesian optimization for efficient experiment planning☆94Updated 6 years ago
- Lattice gas Monte Carlo simulation code☆33Updated 5 years ago
- Atomistic simulation hands on tutorial on Matlantis☆50Updated this week
- Agent-based sequential learning software for materials discovery☆63Updated last year
- Python energy landscape explorer☆98Updated 6 years ago
- ☆63Updated 3 years ago
- ML4Chem: Machine Learning for Chemistry and Materials☆98Updated 8 months ago
- Scientific program for first-principles electron dynamics calculations☆19Updated 6 years ago
- Automatically differentiable atomistic potentials for molecular simulations☆56Updated 7 years ago
- Tensorflow + Molecules = TensorMol☆275Updated 4 years ago
- Deep learning meets molecular dynamics.☆182Updated 6 years ago
- A machine learning environment for atomic-scale modeling in surface science and catalysis.☆113Updated last year
- Deep Tensor Neural Network☆77Updated 8 years ago
- Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)☆114Updated 3 years ago
- ☆38Updated 6 years ago
- Materials Design by Monte Carlo Tree Search☆35Updated 3 years ago
- ☆15Updated 5 years ago
- Computing anomalous Hall conductivity in OpenMX☆11Updated 2 years ago
- polygon (ring network) discovery from XYZ files☆10Updated 9 years ago
- Generative deep learning model for inorganic materials☆18Updated 2 years ago
- PROPhet is a code to integrate machine learning techniques with first-principles quantum chemistry approaches☆65Updated 7 years ago
- A Universal Force Engine☆36Updated 6 years ago
- A data set of 20 million calculated off-equilibrium conformations for organic molecules☆98Updated 3 years ago
- python library for atomistic machine learning☆84Updated last month