sustainable-processes / multitaskLinks
Accelerating Bayesian reaction optimization with limited data
☆10Updated 2 years ago
Alternatives and similar repositories for multitask
Users that are interested in multitask are comparing it to the libraries listed below
Sorting:
- Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.☆27Updated 4 months ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆27Updated 10 months ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆69Updated 3 months ago
- ☆31Updated last month
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆24Updated 10 months ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆77Updated 3 months ago
- A repository for evaluating single-step retrosynthesis algorithms☆18Updated last year
- ☆14Updated 3 years ago
- A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing☆23Updated last year
- Message Passing Neural Networks for Molecule Property Prediction☆45Updated 2 years ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆34Updated last year
- Chemical reaction data cleaning☆30Updated 3 years ago
- rule-based virtual polymer library generator☆43Updated this week
- Chemistry-related Python utilities used in the RXN universe☆25Updated last year
- EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.☆78Updated 2 weeks ago
- ☆18Updated last year
- Analyzing chemical databases and predicting reaction conditions with cheminformatics☆42Updated last month
- Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations☆50Updated 4 months ago
- Reinforcement learning prioritizes general applicability in reaction optimization☆22Updated 5 months ago
- fastsolv python package, website, and paper code☆31Updated this week
- Synthetic Bayesian Classification☆45Updated 4 years ago
- Mordred port in cpp☆50Updated 6 months ago
- ☆22Updated 2 years ago
- ☆15Updated 3 months ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year
- GraphRXN☆29Updated 2 years ago
- Platforms to predict reactivity for substitution reactions.☆20Updated 4 years ago
- GNN, GCN, Molecular Solubility, RDKit, Cheminformatics☆44Updated 3 months ago
- ☆21Updated 3 months ago
- Code for extrapolation in materials property prediction as proposed in "Known Unknowns: Out-of-Distribution Property Prediction in Materi…☆22Updated 5 months ago