☆13Apr 12, 2018Updated 7 years ago
Alternatives and similar repositories for comments
Users that are interested in comments are comparing it to the libraries listed below
Sorting:
- metallocage construction and binding affinity calculations☆16May 30, 2023Updated 2 years ago
- Predicting reaction performance using machine learning☆59Oct 3, 2020Updated 5 years ago
- This is an updated version of the MolecularTransformer of Schwaller et. al.☆14Jan 17, 2022Updated 4 years ago
- See http://dx.doi.org/10.1039/C7SC04156J for more details☆11Aug 28, 2023Updated 2 years ago
- Chemistry-related Python utilities used in the RXN universe☆25Jul 18, 2024Updated last year
- Jupyter Notebooks for Python Introduction, University of Basel, May 2020☆14May 15, 2020Updated 5 years ago
- Interactive plots with chemical structures☆15Nov 14, 2019Updated 6 years ago
- Repository of Jupyter Notebooks on Colab, Binder and Huggingface for Bio, Chemistry and Physics☆13Jul 29, 2023Updated 2 years ago
- Yet another ML method comparison☆16Nov 20, 2022Updated 3 years ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆37Apr 11, 2024Updated last year
- (inactive) A web application client for chemical data analysis and visualization.☆18Jun 22, 2022Updated 3 years ago
- APDFT calculates quantumchemical results for many molecules at once.☆14Jul 6, 2023Updated 2 years ago
- Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc…☆137Aug 5, 2022Updated 3 years ago
- SUPERChem: A Multimodal Reasoning Benchmark in Chemistry☆21Mar 12, 2026Updated last week
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆66Sep 10, 2025Updated 6 months ago
- Demonstrator for the effectiveness of transformer models, specifically the newly released ChemBERTa-2, in predicting physical-chemical pr…☆15Mar 1, 2026Updated 2 weeks ago
- tmQM dataset files☆69Mar 17, 2025Updated last year
- A trivial demo of chemical regioselectivity prediction via machine learning☆13May 22, 2024Updated last year
- Hückel model + JAX☆13Oct 13, 2022Updated 3 years ago
- K-means clustering☆22Sep 7, 2021Updated 4 years ago
- ☆13Jul 13, 2019Updated 6 years ago
- Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…☆51Dec 12, 2025Updated 3 months ago
- 咕咕机API☆12Apr 18, 2018Updated 7 years ago
- Machine learning for molecules workshop 2022☆13Nov 30, 2022Updated 3 years ago
- ☆25Dec 6, 2025Updated 3 months ago
- A program to automatically generate volcano plots for catalysis.☆15Dec 6, 2024Updated last year
- RDKit related blog posts, notebooks, and data.☆153Jan 24, 2026Updated last month
- A continuation of our discussion at the 2020 WiML UnWorkshop.☆20Jul 9, 2020Updated 5 years ago
- ☆21Jun 21, 2022Updated 3 years ago
- Extract structure-functions from data using XAI and LLMs☆27Jan 20, 2025Updated last year
- In process work on active learning tutorials☆10Feb 19, 2024Updated 2 years ago
- Molecular Hypergraph Neural Network☆43Jul 4, 2025Updated 8 months ago
- Platforms to predict reactivity for substitution reactions.☆21May 8, 2021Updated 4 years ago
- Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction☆14Sep 13, 2022Updated 3 years ago
- Applying Maths in the Chemical and Biomolecular Sciences by Godfrey Beddard☆17Jul 18, 2025Updated 8 months ago
- ☆24Jul 27, 2023Updated 2 years ago
- ☆26Jul 30, 2025Updated 7 months ago
- McDock: Simple Monte Carlo docking algorithm in C++☆11Feb 10, 2017Updated 9 years ago
- This is the Python code and original data of "Machine-Learning Guided Discovery and Optimization of Additives in Preparing Cu Catalyst fo…☆10Mar 16, 2023Updated 3 years ago