AI-enhanced computational chemistry

📽️ Game-changing scripts for molecular visualization — produce Hollywood-quality visuals with scientific accuracy and cinematic impact

A graph neural network for the prediction of bond dissociation energies for molecules of any charge.

Code for the manim-generated scenes used in 3blue1brown videos

OpenMM is a toolkit for molecular simulation using high performance GPU code.

The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field

Hands-On Graph Neural Networks Using Python, published by Packt

SmartCADD is an open-source virtual screening platform that combines deep learning, computer-aided drug design (CADD), and quantum mechanics methodologies within a user-friendly Python framework.

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