aspuru-guzik-group / atlasLinks
A brain for self-driving laboratories
☆45Updated 6 months ago
Alternatives and similar repositories for atlas
Users that are interested in atlas are comparing it to the libraries listed below
Sorting:
- ☆43Updated last year
- An open-source effort towards accessible polymer data☆40Updated 4 years ago
- ☆11Updated 3 months ago
- ☆54Updated 2 months ago
- Multimodal aid for mining of chemical reactions from PDFs☆32Updated 5 months ago
- Mindless molecule generator in a Python package.☆39Updated 2 weeks ago
- ☆58Updated 2 years ago
- A Python library for prediction of polymeric material properties.☆22Updated 3 years ago
- ☆19Updated last year
- Olympus: a benchmarking framework for noisy optimization and experiment planning☆91Updated last year
- A framework for using topological data analysis to extract structure/symmetry from scientific systems.☆25Updated 3 years ago
- ☆15Updated 2 years ago
- Multiobjective active learning with tunable accuracy/efficiency tradeoff and clear stopping criterion.☆41Updated 9 months ago
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆65Updated 3 months ago
- The architector python package - for 3D metal complex design. C22085☆74Updated 2 weeks ago
- Code for performing adversarial attacks on atomistic systems using NN potentials☆40Updated 3 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- AIMNet-NSE model☆46Updated 2 years ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆45Updated 6 months ago
- This is the repository corresponding to the TS-tools project.☆25Updated 3 months ago
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆21Updated 3 years ago
- ☆15Updated 4 years ago
- Golem: an algorithm for robust experiment and process optimization☆18Updated 4 years ago
- PolyMetriX is a comprehensive Python library that powers the entire machine learning workflow for polymer informatics.☆38Updated last month
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆27Updated 2 years ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆71Updated this week
- Quantum mechanical descriptor generation☆55Updated 5 years ago
- open data sets for machine learning pertaining to porous materials☆27Updated 2 years ago
- fast functionalisation of molecules☆37Updated 4 years ago
- ☆35Updated 5 months ago