swansonk14 / IntroML
A hands-on introduction to machine learning
☆32Updated 6 years ago
Alternatives and similar repositories for IntroML:
Users that are interested in IntroML are comparing it to the libraries listed below
- Collection of code and data related to the CHAMPS kaggle competition☆10Updated 3 years ago
- ☆11Updated last year
- Matrix factorization and deep learning for molecular property prediction☆13Updated 6 years ago
- Python implementation of various 2D and 3D compactness measures.☆10Updated 2 years ago
- Machine learning for molecules workshop 2022☆14Updated 2 years ago
- ☆11Updated 6 years ago
- Graph Inference on MoLEcular Topology☆26Updated 2 years ago
- Hückel model + JAX☆12Updated 2 years ago
- DeepChem 2017: Deep Learning & NLP for Computational Chemistry, Biology & Nano-materials☆23Updated 7 years ago
- Interactive plots with chemical structures☆16Updated 5 years ago
- Easy-to-use python module for training multi-layer perceptrons (neural networks) from molecular SMILES and known associated properties☆9Updated 6 years ago
- Protein preparation for MD, made faster and easier !☆14Updated last year
- Shaded 😎 quantile plots☆12Updated 3 years ago
- ☆18Updated last year
- ☆49Updated 2 years ago
- ☆11Updated this week
- Introduction to Applied Mathematics and Informatics in Drug Discovery (AMIDD)☆31Updated 4 months ago
- LaplacianNB is a Python module developed at Novartis AG for Naive Bayes classifier for laplacian modified models based on scikit-learn Na…☆12Updated last month
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆11Updated 4 years ago
- Scripts for running lsc model on other datasets☆13Updated 5 years ago
- Utilities for interacting with PubChem☆18Updated 10 years ago
- Chainer implementation of Graph Neural Networks for the Prediction of Substrate-Specific Organic Reaction Conditions☆10Updated 4 years ago
- ☆12Updated 6 years ago
- A sorted list of ML (mostly deep learning) papers relating to chemistry, biology, and drug discovery.☆14Updated 7 years ago
- Normal Mode Analysis for Macromolecules☆17Updated 8 years ago
- IBM Molecule Generation Experience (MolGX) is a tool to accelerate an AI-driven design of new materials.☆15Updated 2 years ago
- Misc. codes for DGL practice☆9Updated 5 years ago
- Mol2vec notebooks for use with Binder service☆29Updated 7 years ago
- Make valid molecular graphs!☆22Updated last year
- Modeling Tanimoto distributions for RDKit☆17Updated 5 years ago