STRIPES: a physically interpretable symbolic language encoding protein–ligand interaction dynamics from MD simulations for similarity analysis and de novo molecular design.

MolFaith is a benchmark for evaluating the faithfulness of feature-attribution methods in molecular machine learning.

The official codebase of the paper "Chemical language modeling with structured state space sequence models"

Papers about developing deep Graph Neural Networks (GNNs)

Python for chemoinformatics

Attention prediction model based on uncertainty

Bayesian, Uncertainty, Neutral Networks, LSTM, time series

Easy to use progress bars for Python

Projects related to Deep Learning. Learnings from fast.ai

Python wrapper for the PubChem PUG REST API.

Awesome free machine learning and AI courses with video lectures.

Machine learning guided association of adverse drug reactions with in vitro off-target pharmacology

Official Python client for accessing ChEMBL API

The official sources for the RDKit library

Repository to track the progress in Natural Language Processing (NLP), including the datasets and the current state-of-the-art for the most common NLP tasks.

Matlab code of machine learning algorithms in book PRML

Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models

Python package for peptide sequence generation, peptide descriptor calculation and sequence analysis.

Free and open-source application (command line and GUI) providing QSAR models predictions as well as applicability domain and accuracy assessment for physicochemical properties, environmental fate …