ZimmermanGroup / ActiveTransferLinks
☆14Updated 3 years ago
Alternatives and similar repositories for ActiveTransfer
Users that are interested in ActiveTransfer are comparing it to the libraries listed below
Sorting:
- Chemistry-related Python utilities used in the RXN universe☆25Updated last year
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆24Updated 10 months ago
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆26Updated last year
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆34Updated last year
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆27Updated 11 months ago
- Synthetic Bayesian Classification☆46Updated 4 years ago
- metallocage construction and binding affinity calculations☆14Updated 2 years ago
- Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.☆47Updated 4 years ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 3 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆70Updated 3 months ago
- Machine learning predictions of bond dissociation energy☆64Updated last year
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- ☆28Updated 2 years ago
- Chemical reaction data cleaning☆30Updated 3 years ago
- Automated Transition States Builder☆11Updated 2 years ago
- ☆28Updated last year
- Message Passing Neural Networks for Molecule Property Prediction☆47Updated 2 years ago
- ☆31Updated last year
- Algorithmic inversion of extended connectivity fingerprints (ECFP)☆19Updated 11 months ago
- Fun with P🙂s strings - canonicalize, randomize, dimerize, fingerprint☆36Updated last year
- Platforms to predict reactivity for substitution reactions.☆20Updated 4 years ago
- Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction☆14Updated 3 years ago
- Fast Molecular Property Prediction with mordredcommunity☆50Updated last week
- IBM Molecule Generation Experience (MolGX) is a tool to accelerate an AI-driven design of new materials.☆15Updated 2 years ago
- Graph-based generative model☆25Updated 6 years ago
- ☆37Updated 2 years ago
- Store your chemical data in a single file!☆12Updated 4 months ago
- ☆21Updated 4 years ago
- Action sequence prediction for arbitrary chemical equations☆26Updated 4 years ago
- GraphRXN☆29Updated 2 years ago