aspuru-guzik-group / gryffin
☆56Updated 2 years ago
Alternatives and similar repositories for gryffin:
Users that are interested in gryffin are comparing it to the libraries listed below
- A brain for self-driving laboratories☆36Updated 3 months ago
- Olympus: a benchmarking framework for noisy optimization and experiment planning☆85Updated 5 months ago
- Quantum mechanical descriptor generation☆53Updated 4 years ago
- Phoenics: Bayesian optimization for efficient experiment planning☆92Updated 5 years ago
- 3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning (JCIM 2020)☆41Updated 2 years ago
- Experimental Design via Bayesian Optimization☆132Updated 3 years ago
- EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.☆70Updated 2 months ago
- Code to build a probabilistic predictive model for HSP☆36Updated 3 years ago
- Honegumi (骨組み) is an interactive "skeleton code" generator for API tutorials focusing on optimization packages.☆49Updated last month
- ☆46Updated 7 months ago
- Multiobjective active learning with tunable accuracy/efficiency tradeoff and clear stopping criterion.☆40Updated last month
- A benchmark dataset for polymer informatics.☆59Updated 3 years ago
- rule-based virtual polymer library generator☆36Updated 3 months ago
- tmQM dataset files☆53Updated last month
- hierachical automation of the natural sciences☆20Updated 2 months ago
- ☆40Updated last year
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆34Updated 9 months ago
- Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.☆94Updated 6 months ago
- The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.☆63Updated 3 years ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆54Updated 5 months ago
- ☆12Updated 3 months ago
- Representation Learning from Stoichiometry☆59Updated 2 years ago
- The architector python package - for 3D metal complex design. C22085☆44Updated last week
- A template for Python packages. Developed by the @quantum-accelerators☆57Updated 2 weeks ago
- A collection of tools and databases for atomistic machine learning☆48Updated 3 years ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆72Updated 2 years ago
- ☆32Updated 4 years ago
- ☆43Updated 2 years ago
- ☆18Updated 8 months ago
- The MOF website for property prediction and community engagement.☆33Updated last month