capoe / benchml
ML benchmarking and pipeling framework
☆15Updated last year
Alternatives and similar repositories for benchml
Users that are interested in benchml are comparing it to the libraries listed below
Sorting:
- Probing the limitations of multimodal language models for chemistry and materials research☆16Updated this week
- ☆18Updated 9 months ago
- A Python tool for local chemical space exploration of any structure based on their 3D geometry☆13Updated 7 months ago
- ☆17Updated 6 months ago
- metallocage construction and binding affinity calculations☆15Updated last year
- Standalone charge assignment from Espaloma framework.☆39Updated 10 months ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 2 years ago
- Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction☆14Updated 2 years ago
- Zero Shot Molecular Generation via Similarity Kernels☆20Updated 2 weeks ago
- Molecular Property Prediction using GP with a SOAP kernel☆21Updated 4 years ago
- ☆19Updated 2 years ago
- ☆13Updated last year
- ☆23Updated 7 months ago
- Quick and dirty protonation☆16Updated 2 years ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- ☆13Updated 2 months ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆37Updated 3 weeks ago
- A collection of molecular optimisers and property calculators for use with stk.☆23Updated this week
- Package for consistent reporting of relative free energy results☆39Updated 2 weeks ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆33Updated last year
- ☆11Updated last year
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆53Updated last year
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆45Updated 3 years ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆26Updated 2 years ago
- ☆29Updated last year
- AIMNet-NSE model☆42Updated last year
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated last year
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆32Updated 3 weeks ago
- Store your chemical data in a single file!☆12Updated last week