chemmodlab
Model Fitter
A suite of methods for fitting machine learning models and validating their performance in drug discovery applications.
chemmodlab: A Cheminformatics Modeling Laboratory for Fitting and Assessing Machine Learning Models
15 stars
2 watching
8 forks
Language: R
last commit: over 3 years agoLinked from 1 awesome list
Related projects:
| Repository | Description | Stars |
|---|---|---|
| A machine learning and informatics program suite for analyzing, mining, and modeling chemical and materials data. | 163 | |
| A wrapper for the cMPFIT library to perform non-linear least squares fitting in programming languages. | 17 | |
| A toolkit for building and training machine learning models using a simple, easy-to-use interface. | 115 | |
| An optimization algorithm designed to fit computational models in the absence of gradient information or noisy objective functions. | 246 | |
| Educational tool for robotics that bridges theory and practice using MATLAB | 103 | |
| Automates machine learning model creation and optimization for complex datasets | 1,857 | |
| A Python package for optimizing mathematical models to data samples using multiple computational back-ends. | 10 | |
| Demonstrates how to implement and train a ConvMixer architecture for image classification in MATLAB | 6 | |
| A Python implementation of a method to explain the predictions of machine learning models | 42 | |
| A tool for constructing biophisically detailed single-neuron models from multimodal data | 4 | |
| An open-source web framework for analyzing small molecules | 36 | |
| A tool for explaining predictions from machine learning models by attributing them to specific input variables and their interactions. | 82 | |
| An implementation of a general-purpose robot learning model using multimodal prompts | 781 | |
| A collection of pre-trained BERT-like models applied to chemical data for drug design and other applications. | 412 | |
| Automated machine learning protocols for cheminformatics using Python | 39 |