A Windows GUI software for performing machine learning (ML) tasks in chemistry.
- Graphical user interface (GUI) with flow diagram for each ML task
- MDI application, multiple ML tasks can be run at a time
- Loading molecular datasets, as well as other datasets (Some datasets are available in the SampleDatasets folder)
- Feature extraction for molecules (molecular properties and fingerprints)
- Data scaling & dimensionality reduction
- Choose, customize, and train various ML models
- Test and make prediction using trained models
- Graphical visualization
- Visit our releases page and download the latest installer
- Run the installer
- Linear Regression
- Logistic Regression
- k-Nearest Neighbors
- Minimum Mean Distance
- Naive Bayes
- Decision Tree
- Random Forest
- Support Vector Machine (SVM)
- Multilayer Perceptron (MLP)
*** The ML models in this software are from Accord.net and TorchSharp frameworks.
User should have administrator right to fully utilize this software.
Please cite this publication if you use this software in your research: https://doi.org/10.1002/vjch.70121