AIMS
Artificial Intelligence for Molecular Sciences — a Web-based, AI-native platform that puts powerful scientific tools in the hands of anyone interested in exploring the molecular world.
The material world is made of atoms and molecules. In recent decades, data and computation — the in silico engine — have transformed molecular sciences. AIMS sits at the strategic intersection of artificial intelligence and molecular sciences, making that intersection accessible in the browser. AIMS currently supports many types of projects. In all of them, agentic AI supports the generation, simulation, and analysis of novel molecules and materials that address problems in the real world. Citizen science is made possible by greatly lowering the barrier of the in silico approach with AI chat.
Molecular Modeling
Interactive molecular dynamics lets users design and perform computational experiments to test their own hypotheses. Play with the simulation below to experience full-speed computation right in the browser.
With built-in visual analytics — including brushing and linking — users can explore quantitative structure-activity/property relationships (QSAR/QSPR) of molecule collections. A classic QSPR is the relationship between the boiling points and the carbon atom counts of alkanes — see this case study built in AIMS.
Drug Discovery
Small molecules account for 90% of all drugs sold. The example below shows the process of screening an inhibitor for an HIV protease from a collection of small molecules using AIMS. Interactive molecular docking allows users to test candidate molecules against a binding pocket of a target protein. Filters implementing Lipinski's Rule of Five operate in the hyperspace of molecular properties.
Crystal Builder
Build and explore four types of crystals — ionic, covalent, metallic, and molecular. The example below lets you assemble simple molecular crystals such as dry ice and methane and view their lattices in 3D.
Polymer Builder
Chain monomers together to design polymers and copolymers. The example below builds chains from common monomers such as ethylene, styrene, and butadiene and lets you inspect the resulting macromolecules in 3D.
Semiconductor Design
Explore the crystal structures that power modern electronics. The example below builds the diamond-cubic lattices of silicon and germanium, the foundational materials of the semiconductor industry.