OUR WORK
Our current strategy has two tightly connected parts: build the computational capabilities needed to explore chemistry at scale, and use those capabilities to investigate scientific problems that matter.
CURRENT PROGRAM
Our primary technical focus is high-throughput molecular simulation. It provides the foundation for our current research programs and the open scientific infrastructure we share.
01
High-throughput simulation
Molecular simulation is traditionally organized around individual calculations and bespoke workflows. AFH is building systems that allow large computational experiments to be defined, distributed, executed, analyzed, and reproduced systematically. This capability forms the foundation for everything else we do.
02
Reaction-network discovery
Chemical systems can contain vast networks of possible reactions and intermediates. AFH is developing computational approaches for discovering and navigating these networks automatically. Scalable reaction discovery can help transform chemical exploration from a process constrained by individual hypotheses into a more systematic search over possible chemistry.
03
Catalyst design
Catalysts determine which reactions become practical, selective, and efficient. AFH uses molecular simulation and computational exploration to investigate catalyst behavior and develop approaches to more systematic catalyst design.
04
Sustainable polymers and materials
Materials and polymers shape nearly every part of modern life. We are interested in molecular systems that can deliver useful performance while improving compatibility with human and environmental health.
THE RESEARCH LOOP
Frontier research reveals where today's software, workflows, and computational systems break down. AFH turns those constraints into general infrastructure that can serve the broader scientific community.
SHARED INFRASTRUCTURE
AFH makes its scientific tools openly available and provides shared computation and ChemCloud access to external researchers where possible.
PROGRAM IN DEVELOPMENT
AFH is establishing a Software Fellows program to support people building and improving important open scientific software.
PUBLIC EDUCATION
The consequences of molecular design extend far beyond chemistry laboratories. AFH works to improve public understanding of how modern chemistry affects human health and the environment and why advances in molecular science can help create better alternatives.
THE STACK