aspuru-guzik-group / geminiLinks
scalable multi-fidelity machine learning
☆10Updated 4 years ago
Alternatives and similar repositories for gemini
Users that are interested in gemini are comparing it to the libraries listed below
Sorting:
- Augmenting Polymer Datasets via Iterative Rearrangement☆11Updated 2 years ago
- Multiobjective active learning with tunable accuracy/efficiency tradeoff and clear stopping criterion.☆40Updated 5 months ago
- Uncertainty Quantification for Materials Property Prediction: a Benchmark Study☆16Updated last year
- ☆11Updated 5 months ago
- Zooming Memory Based Initialization (ZoMBI) algorithm for discovery of optima within challenging needle-in-a-haystack (extreme data imbal…☆17Updated last year
- Bayesian optimization for chemistry☆17Updated last year
- Code for performing adversarial attacks on atomistic systems using NN potentials☆39Updated 2 years ago
- Workflow for CONNectivity preserving Geometry Optimization☆11Updated 3 years ago
- Python code for the paper Bayesian Optimization of Nanoporous Materials.☆23Updated 2 years ago
- A dissipative particle dynamics (DPD) project.☆11Updated 2 years ago
- Efficient phase diagram construction based on uncertainty sampling☆14Updated 3 years ago
- ☆18Updated 4 years ago
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Updated 2 years ago
- ☆11Updated 11 months ago
- Distributed representations of atoms, inspired by the Skip-gram model☆26Updated 2 years ago
- Bayesian Optimization with multiple tiers of objectives, which can flexibly depend on model inputs and outputs☆11Updated 4 months ago
- A brain for self-driving laboratories☆42Updated 3 months ago
- A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.☆44Updated last year
- Generative deep learning model for inorganic materials☆18Updated 2 years ago
- ☆15Updated 3 years ago
- ☆18Updated last year
- Illustrating how to publish battery data☆13Updated 3 months ago
- ☆22Updated 3 years ago
- ☆26Updated 9 months ago
- Experimental design and Bayesian optimization library in Python/PyTorch☆53Updated last year
- ☆58Updated 2 years ago
- Golem: an algorithm for robust experiment and process optimization☆18Updated 4 years ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆44Updated 2 months ago
- A demo code for implementation of differentiable thermodynamic modeling in JAX.☆10Updated 3 years ago
- Unsupervised fingerprinting of disordered solids leading to analogical materials discovery.☆10Updated 2 years ago