aspuru-guzik-group / golem
Golem: an algorithm for robust experiment and process optimization
☆17Updated 4 years ago
Alternatives and similar repositories for golem:
Users that are interested in golem are comparing it to the libraries listed below
- A brain for self-driving laboratories☆33Updated 2 months ago
- Public code base for the Accelerated Molecular Discovery (AMD) platform☆10Updated last year
- ☆39Updated 11 months ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆32Updated 2 years ago
- ☆12Updated 5 months ago
- Code for performing adversarial attacks on atomistic systems using NN potentials☆36Updated 2 years ago
- ☆18Updated 7 months ago
- Using quantum chemical computation to find important reactions without requiring human intuition.☆18Updated 6 years ago
- An open-source effort towards accessible polymer data☆32Updated 4 years ago
- A Python tool for local chemical space exploration of any structure based on their 3D geometry☆13Updated 5 months ago
- https://arxiv.org/abs/2102.11439☆20Updated 3 years ago
- Molecular mechanics systems and simulation data☆15Updated 9 months ago
- ☆14Updated 2 years ago
- The architector python package - for 3D metal complex design. C22085☆42Updated this week
- rule-based virtual polymer library generator☆32Updated last month
- ☆31Updated 4 years ago
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆19Updated 2 years ago
- IBM Molecule Generation Experience (MolGX) is a tool to accelerate an AI-driven design of new materials.☆15Updated 2 years ago
- ☆19Updated 5 years ago
- Fast Molecular Property Prediction with mordredcommunity☆19Updated last month
- ☆18Updated 2 years ago
- AutoTST: A framework to perform automated transition state theory calculations☆36Updated 7 months ago
- R codes for generating candidates of novel polymers with high thermal conductivity using iqspr (R package)☆14Updated 6 years ago
- Zooming Memory Based Initialization (ZoMBI) algorithm for discovery of optima within challenging needle-in-a-haystack (extreme data imbal…☆16Updated last year
- A new python package to visualize molecules in dots hover☆12Updated last year
- ☆9Updated 11 months ago
- Chemprop benchmarking scripts and data for v1☆25Updated 9 months ago
- A Python library for prediction of polymeric material properties.☆16Updated 2 years ago
- Genetic Algorithm Machine Learning (GAML) software package for automated force field parameterization.☆15Updated 3 years ago
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆34Updated 3 years ago