BitBIRCH clustering algorithm

Target prediction multitask neural network, with examples running it in Python, C++, Julia and JS

Open Systems Pharmacology Suite Setup

A scientific reasoning model, dataset, and reward functions for chemistry.

torch-molecule is a deep learning package for molecular discovery, designed with an sklearn-style interface for property prediction, inverse design and representation learning.

CheMeleon Descriptor-based Foundation Model

Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening

Interactive data selection cursors for Matplotlib.

Uniform Manifold Approximation and Projection

Machine Learning in Drug Discovery Resources 2024

Foster the development of impactful AI models in drug discovery.

Database for AI. Store Vectors, Images, Texts, Videos, etc. Use with LLMs/LangChain. Store, query, version, & visualize any AI data. Stream data in real-time to PyTorch/TensorFlow. https://activelo…

Fast and Accurate ML in 3 Lines of Code

Python package for AutoML on Tabular Data with Feature Engineering, Hyper-Parameters Tuning, Explanations and Automatic Documentation

Official Repository for the Uni-Mol Series Methods

Fork of REINVENT4 with added functionality to generate macrocycles.

Dataflow compiler for QNN inference on FPGAs

Python package for the analysis of natural and modified peptides using a set of modules to study their sequences

Visual analysis and diagnostic tools to facilitate machine learning model selection.

scikit-learn classes for molecular vectorization using RDKit

A Python package for processing molecules with RDKit in scikit-learn

List of Molecular and Material design using Generative AI and Deep Learning

PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.

PIDGINv4