HelloJocelynLu / t5chemLinks
Transformer-based model for chemical reactions
☆79Updated 2 months ago
Alternatives and similar repositories for t5chem
Users that are interested in t5chem are comparing it to the libraries listed below
Sorting:
- Precise reaction atom-to-atom mapping with LocalMapper☆37Updated 2 months ago
- Contains results and data from Augmented Transformer article☆38Updated 4 years ago
- ☆65Updated 4 years ago
- ☆49Updated 4 years ago
- ☆69Updated last year
- ☆48Updated 2 years ago
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆178Updated 3 years ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆163Updated last year
- ☆57Updated last year
- ☆25Updated 11 months ago
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆75Updated 10 months ago
- Auto3D generates low-energy conformers from SMILES/SDF☆171Updated last month
- ☆74Updated 11 months ago
- ☆97Updated 4 years ago
- Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc…☆120Updated 2 years ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆188Updated last month
- Predicting Organic Reactivity with LocalTransform☆46Updated 2 months ago
- ☆62Updated last year
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆187Updated 4 months ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆68Updated 3 weeks ago
- ☆51Updated 2 months ago
- Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023☆120Updated last year
- ☆34Updated last year
- Pytorch implementation of “MF-SuP-pKa: multi-fidelity modeling with subgraph pooling mechanism for pKa prediction”☆20Updated 2 years ago
- The graph-convolutional neural network for pka prediction☆80Updated last year
- Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication☆33Updated 2 years ago
- A simple molecule fragmentation method.☆36Updated last year