MolecularAI/REINVENT4

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

Message Passing Neural Networks for Molecule Property Prediction

Official implementation of MatterGen -- a generative model for inorganic materials design across the periodic table that can be fine-tuned to steer the generation towards a wide range of property constraints.

A generative model for programmable protein design

User friendly and accurate binder design pipeline

TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

BoltzGen: Toward Universal Binder Design

Generative model for protein binder design for protein and small molecule targets. Combines a pretrained flow-based generative model (built on La-Proteina) with inference-time optimization.