🎯 Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)

Thompson Sampling

A GFlowNet with a chemical synthesis action space.

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

Diffusion model based protein-ligand flexible docking method

[IJCAI 2023 survey track]A curated list of resources for chemical pre-trained models

Solutions for Modern Quantum Chemistry, Szabo & Ostlund

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

Code for the paper "Training Diffusion Models with Reinforcement Learning"

Free course that takes you from zero to Reinforcement Learning PRO 🦸🏻‍🦸🏽

AutoGPT is the vision of accessible AI for everyone, to use and to build on. Our mission is to provide the tools, so that you can focus on what matters.

⚡ Automating scientific workflows with AI ⚡

Molecular bloom filter tool

Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer

Graph neural networks for molecular design.

Example implementations of common machine learning projects in chemistry.

Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.

qpdf: A content-preserving PDF document transformer

A Python package for calculating molecular features

The Julia Programming Language

A curated list of all the Awesome --Topic Name-- lists I've found till date relevant to Data lifecycle, ML and DL.

Wrapper script for preparing explicitly solvated systems for molecular dynamics simulations with Amber.

Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"

pre-training BERT with molecular data

Calculation of interatomic interactions in molecular structures

Python library to query web server with temperature generator for REMD-simulations

Temperature generator for Replica Exchange MD simulations

Python for chemoinformatics