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 3 months ago
- Bayesian optimization for chemistry☆16Updated last year
- Zooming Memory Based Initialization (ZoMBI) algorithm for discovery of optima within challenging needle-in-a-haystack (extreme data imbal…☆17Updated last year
- Uncertainty Quantification for Materials Property Prediction: a Benchmark Study☆16Updated 10 months ago
- ☆18Updated 11 months ago
- Python code for the paper Bayesian Optimization of Nanoporous Materials.☆24Updated 2 years ago
- A brain for self-driving laboratories☆40Updated last month
- Huxel: Huckel model + JAX (parameter optimization)☆10Updated 2 years ago
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Updated last year
- Code for performing adversarial attacks on atomistic systems using NN potentials☆39Updated 2 years ago
- ☆32Updated 4 years ago
- Golem: an algorithm for robust experiment and process optimization☆18Updated 4 years ago
- ☆9Updated last year
- Distributed representations of atoms, inspired by the Skip-gram model☆26Updated 2 years ago
- Efficient phase diagram construction based on uncertainty sampling☆14Updated 2 years ago
- Python tools for quantum chemical calculations☆17Updated last year
- A dissipative particle dynamics (DPD) project.☆11Updated last year
- PyTorch Autodiff DFT-D4 Implementation.☆20Updated last week
- A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.☆44Updated 10 months ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆44Updated last month
- Workflow for CONNectivity preserving Geometry Optimization☆11Updated 3 years ago
- ☆22Updated 2 years ago
- ☆25Updated 8 months ago
- Illustrating how to publish battery data☆13Updated last month
- ☆58Updated 2 years ago
- ☆17Updated 11 months ago
- An overview over chemical datasets and where to find them☆17Updated last year
- Python library for optimizing molecular structures and determining chemical reaction pathways.☆17Updated last year
- A Python package for adding uncertainties to neural network models of chemical systems.☆26Updated 3 years ago