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.