jafetgado / resregLinks
Resampling strategies for regression
☆28Updated 4 years ago
Alternatives and similar repositories for resreg
Users that are interested in resreg are comparing it to the libraries listed below
Sorting:
- ☆49Updated 3 years ago
- Large-scale ligand-based virtual screening for potential SARS-Cov-2 inhibitors using a deep neural network☆52Updated 5 years ago
- Code and data for the Transformer neural network trained to translate between molecular text representations and create molecular embeddi…☆63Updated 3 years ago
- code for Zagidullin et al 2021 "Comparative analysis of molecular fingerprints in prediction of drug combination effects"☆16Updated 3 years ago
- Collection of data sets of molecules for a validation of properties inference☆109Updated 7 years ago
- The official repository for the book "Machine Learning for Drug Discovery" (Manning Publications)☆46Updated 5 months ago
- Repository containing a benchmark dataset for machine learning property prediction of photoswitch molecules: https://pubs.rsc.org/en/cont…☆87Updated 2 years ago
- (Multiblock) Partial Least Squares Regression for Python☆31Updated 5 years ago
- ☆139Updated 4 years ago
- torch-molecule is a deep learning package for molecular discovery, designed with an sklearn-style interface for property prediction, inve…☆281Updated last month
- 🚂 Python API for Emma's Markov Model Algorithms 🚂☆327Updated 2 years ago
- The gzip classification method implemented for molecule classification.☆55Updated last year
- GT4SD, an open-source library to accelerate hypothesis generation in the scientific discovery process.☆361Updated this week
- Extract Molecular SMILES embeddings from language models pre-trained with various objectives architectures.☆18Updated last year
- Deep learning AI for generating new molecules that bond to the COVID-19.☆12Updated 5 years ago
- Supporting code for the paper "Discovery of a structural class of antibiotics with explainable deep learning"☆102Updated last year
- python library for dimensionality reduction☆31Updated 2 months ago
- 🧪📈 🐍. The purpose of the panel-chemistry project is to make it really easy for you to do DATA ANALYSIS and build powerful DATA AND VI…☆120Updated last year
- Graph neural networks for molecular machine learning. Implemented and compatible with TensorFlow and Keras.☆61Updated 2 weeks ago
- Generative Pre-Training from Molecules☆20Updated 2 years ago
- Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.☆75Updated last year
- ai_in_chemistry_workshop☆77Updated last year
- ugtm: a Python package for Generative Topographic Mapping☆51Updated 4 years ago
- Molecule Graph Generation using Graph Convolutional Networks-based Variational Graph AutoEncoders (VGAE) in PyTorch☆24Updated 10 months ago
- pyrelational is a python active learning library for rapidly implementing active learning pipelines from data management, model developme…☆154Updated 7 months ago
- A Cuda/Thrust implementation of fingerprint similarity searching☆107Updated last year
- ☆96Updated 5 years ago
- Pre-processing technics for imbalanced datasets in regression modelling☆11Updated 3 years ago
- A graph-based deep learning framework for life science☆122Updated 2 years ago
- Comparison of active site and full kinase sequences for drug-target affinity prediction and molecular generation. Full paper: https://pub…☆36Updated 2 years ago