aspuru-guzik-group / phoenics
Phoenics: Bayesian optimization for efficient experiment planning
☆91Updated 5 years ago
Alternatives and similar repositories for phoenics:
Users that are interested in phoenics are comparing it to the libraries listed below
- Olympus: a benchmarking framework for noisy optimization and experiment planning☆83Updated last month
- A library to interface molecules and machine learning.☆65Updated 5 years ago
- COMP6 Benchmark dataset for ML potentials☆39Updated 6 years ago
- Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions☆61Updated 5 years ago
- ☆61Updated 2 years ago
- AMPtorch: Atomistic Machine Learning Package (AMP) - PyTorch☆60Updated last year
- ☆53Updated last year
- ☆85Updated 3 years ago
- ML4Chem: Machine Learning for Chemistry and Materials☆94Updated last month
- A brain for self-driving laboratories☆28Updated last week
- utilities for calculating bond dissociation energies☆33Updated 2 years ago
- A data set of 20 million calculated off-equilibrium conformations for organic molecules☆96Updated 2 years ago
- Deep learning meets molecular dynamics.☆177Updated 5 years ago
- Keras layers for end-to-end learning with rdkit and pymatgen☆57Updated 10 months ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆45Updated 3 weeks ago
- Challenge details, inputs, and results for the SAMPL7 series of challenges☆46Updated 3 years ago
- Differentiable molecular simulation of proteins with a coarse-grained potential☆53Updated 2 years ago
- Data analytics for molecular solids melting points☆29Updated last year
- Quantum mechanical descriptor generation☆53Updated 4 years ago
- How to analyze molecular dynamics data with PyEMMA☆73Updated 5 years ago
- Code to accompany the paper "Constrained Bayesian Optimisation for Automatic Chemical Design" https://pubs.rsc.org/en/content/articlehtml…☆51Updated 2 years ago
- Multiobjective active learning with tunable accuracy/efficiency tradeoff and clear stopping criterion.☆38Updated 3 months ago
- Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)☆108Updated 2 years ago
- ☆82Updated 4 months ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆68Updated 2 years ago
- A python module for manipulating cartesian and internal coordinates.☆76Updated this week
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆56Updated last year
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆122Updated 5 months ago
- The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.☆62Updated 2 years ago
- Unsupervised learning of atomic scale dynamics from molecular dynamics.☆79Updated 3 years ago