aspuru-guzik-group / atlasLinks
A brain for self-driving laboratories
☆43Updated 4 months ago
Alternatives and similar repositories for atlas
Users that are interested in atlas are comparing it to the libraries listed below
Sorting:
- ☆58Updated 2 years ago
- ☆42Updated last year
- A framework for using topological data analysis to extract structure/symmetry from scientific systems.☆25Updated 3 years ago
- ☆11Updated 2 weeks ago
- Olympus: a benchmarking framework for noisy optimization and experiment planning☆87Updated 10 months ago
- Mindless molecule generator in a Python package.☆39Updated 3 months ago
- An open-source effort towards accessible polymer data☆39Updated 4 years ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆27Updated 2 years ago
- Code for performing adversarial attacks on atomistic systems using NN potentials☆40Updated 3 years ago
- Multiobjective active learning with tunable accuracy/efficiency tradeoff and clear stopping criterion.☆41Updated 6 months ago
- Zooming Memory Based Initialization (ZoMBI) algorithm for discovery of optima within challenging needle-in-a-haystack (extreme data imbal…☆17Updated last year
- Multimodal aid for mining of chemical reactions from PDFs☆28Updated 3 months ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆45Updated 3 months ago
- ☆33Updated 3 weeks ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- ☆51Updated last year
- A Python library for prediction of polymeric material properties.☆19Updated 3 years ago
- N-Dimensional MD engine with symmetry group constraints written in C☆50Updated last year
- This is the repository corresponding to the TS-tools project.☆23Updated last month
- ☆26Updated 11 months ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆55Updated this week
- Quantum mechanical descriptor generation☆55Updated 4 years ago
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆64Updated 3 weeks ago
- Synthesis generative model☆47Updated 5 months ago
- AIMNet-NSE model☆46Updated last year
- The architector python package - for 3D metal complex design. C22085☆68Updated last month
- ☆63Updated 3 years ago
- ☆18Updated last year
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆21Updated 2 years ago
- Zero Shot Molecular Generation via Similarity Kernels☆28Updated last month