Name Last commit message Last commit date Latest commit Cannot retrieve latest commit at this time. History 29 Commits cheml .gitignore LICENSE README.md setup.py Machine learning tools for Chemistry Packages No packages published Contributors3...
DeepAutoQSAR is a machine learning (ML) solution that allows users to predict molecular properties based on chemical structure. The automated, supervised learning pipeline enables both novice and experienced users to train and inference best-in-class quantitative structure activity/property relationship (...
FAIR Chemistry's library of machine learning methods for chemistry - GitHub - FAIR-Chem/fairchem: FAIR Chemistry's library of machine learning methods for chemistry
BMC Chemistry invited researchers to contribute to a new Collection examining the intersection of Chemistry and machine learning. Machine learning has ...
Chemistry-centric explanation of machine learning modelsdoi:10.1016/j.ailsci.2021.100009Raquel Rodríguez-PérezJ. BajorathArtificial Intelligence in the Life Sciences
In this collection we highlight a selection of recent computational studies published in Nature Communications, featuring advances in computational chemistry methods and progress towards machine learning approaches.
Deep learning Modelling and results Production deployment of machine learning models Software platform API reference Machine learning web URI reference Conclusions Availability of data and materials Abbreviations References Acknowledgements Fun...
Machine learning, automation, and computational chemistry collection Actions for selected articles Select all/Deselect all Download PDFs Export citations Show all article previewsShow all article previews Receive an update when the latest issues in this journal are published ...
learning rate drops below 1 × 10−5. The number of message-passing iterations for H2O, NMA, and liquid water were set to 0, 4, and 3, respectively. The cutoff distances for the three systems were 3.0 Å, 6.0 Å, and 5.0 Å. Other parameters were automatically ...
Machine Learning Application for Medicinal Chemistry: Colchicine Case, New Structures, and Anticancer Activity Prediction. Pharmaceuticals. 2024; 17(2):173. https://doi.org/10.3390/ph17020173 Chicago/Turabian Style Nowak, Damian, Adam Huczyński, Rafał Adam Bachorz, and Marcin Hoffmann. 2024. "...