aspuru-guzik-group / phoenics
Phoenics: Bayesian optimization for efficient experiment planning
☆90Updated 5 years ago
Related projects ⓘ
Alternatives and complementary repositories for phoenics
- Olympus: a benchmarking framework for noisy optimization and experiment planning☆81Updated 10 months ago
- ☆51Updated last year
- ☆62Updated 2 years ago
- COMP6 Benchmark dataset for ML potentials☆39Updated 6 years ago
- A library to interface molecules and machine learning.☆65Updated 5 years ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆66Updated 2 years ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆43Updated last week
- AMPtorch: Atomistic Machine Learning Package (AMP) - PyTorch☆59Updated last year
- utilities for calculating bond dissociation energies☆33Updated 2 years ago
- Optimising chemical reactions using machine learning☆120Updated 2 months ago
- Data analytics for molecular solids melting points☆27Updated last year
- Code for our paper "Barking up the right tree: an approach to search over molecule synthesis DAGs"☆45Updated 6 months ago
- A brain for self-driving laboratories☆27Updated last year
- A python module for manipulating cartesian and internal coordinates.☆73Updated 6 months ago
- A data set of 20 million calculated off-equilibrium conformations for organic molecules☆96Updated 2 years ago
- Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions☆60Updated 5 years ago
- ☆15Updated 4 years ago
- ☆85Updated 2 years ago
- Challenge details, inputs, and results for the SAMPL7 series of challenges☆46Updated 3 years ago
- The course materials for "Machine Learning in Chemistry 101"☆71Updated 4 years ago
- sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model☆142Updated last year
- ML4Chem: Machine Learning for Chemistry and Materials☆95Updated last year
- Materials Design by Monte Carlo Tree Search☆34Updated 2 years ago
- Molecular structure optimizer☆113Updated last year
- Atoms In Molecules Neural Network Potential☆98Updated 5 years ago
- open data sets for machine learning pertaining to porous materials☆24Updated 11 months ago
- Keras layers for end-to-end learning with rdkit and pymatgen☆57Updated 8 months ago
- Codebase for Cormorant Neural Networks☆60Updated 2 years ago
- ☆35Updated 7 months ago
- tmQM dataset files☆46Updated 3 months ago