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
Sorting:
- Matrix factorization and deep learning for molecular property prediction☆13Updated 6 years ago
- Collection of code and data related to the CHAMPS kaggle competition☆10Updated 3 years ago
- Python implementation of various 2D and 3D compactness measures.☆10Updated 2 years ago
- ☆11Updated last year
- Easy-to-use python module for training multi-layer perceptrons (neural networks) from molecular SMILES and known associated properties☆9Updated 6 years ago
- DeepChem 2017: Deep Learning & NLP for Computational Chemistry, Biology & Nano-materials☆23Updated 7 years ago
- Machine learning for molecules workshop 2022☆14Updated 2 years ago
- Various R lang related material for teaching.☆25Updated 4 years ago
- Interactive plots with chemical structures☆16Updated 5 years ago
- Scripts for running lsc model on other datasets☆13Updated 5 years ago
- Graph Inference on MoLEcular Topology☆26Updated 2 years ago
- Mol2vec notebooks for use with Binder service☆29Updated 7 years ago
- Introduction to Applied Mathematics and Informatics in Drug Discovery (AMIDD)☆31Updated 5 months ago
- CORE: Automatic Molecule Optimization using Copy & Refine Strategy (AAAI 2020)☆17Updated last year
- Shiny Web Application for Drug Target Identification with Large-Scale Public Binding Affinities Data☆11Updated 7 months ago
- Multiobjective De Novo Drug Design with Recurrent Neural Networks and Nondominated Sorting☆18Updated 5 years ago
- Hückel model + JAX☆12Updated 2 years ago
- CH485 - Artificial Intelligence and Chemistry☆14Updated 5 years ago
- Chainer implementation of Graph Neural Networks for the Prediction of Substrate-Specific Organic Reaction Conditions☆10Updated 4 years ago
- ☆11Updated 3 weeks ago
- Code to accompany my blog post "Dissecting the Hype With Cheminformatics"☆12Updated 5 years ago
- Normal Mode Analysis for Macromolecules☆17Updated 8 years ago
- Quantifying and reporting uncertainty in drug discovery predictions with probabilistic models☆11Updated 3 years ago
- An experimental repo for experimenting with PyTorch models☆35Updated 2 years ago
- Course project for CS410. Drug Molecular Toxicity Prediction with GCN + Cloud ML Infra.☆10Updated 4 years ago
- Official repository for multitask deep learning models.☆19Updated 4 years ago
- Clustering and Predictions with Multi-Task Gaussian Processes☆16Updated 4 months ago
- ☆12Updated 3 years ago
- Materials for the course Machine Learning for Molecular Engineering (MIT Spring 2022).☆10Updated 3 years ago
- A concise and easy-to-customize reimplementation of "ChemProp" (Yang et al, 2019) in PyTorch Geometric.☆22Updated 2 years ago