Chemistry & Cheminformatics

AI and machine learning applications in chemistry — from molecular representations to reaction prediction.

Overview

Chemistry is one of the most active domains for AI applications in science. Key areas include:

• Cheminformatics — Representing, searching, and analyzing chemical data
• Reaction Prediction — Predicting products and retrosynthesis
• Molecular Generation — Designing new molecules with desired properties
• Property Prediction — QSAR/QSPR modeling

Quick Start

Key Research Groups

• Schwaller Group (EPFL) — Reaction prediction, LLMs
• Coley Group (MIT) — Synthesis planning, ML
• Reiher Group (ETH) — Quantum chemistry, automation

Communities