MolAgent is an AI agent you install on your workstation or HPC cluster — expert in quantum chemistry, molecular dynamics, coarse-grained modeling, and ML interatomic potentials. Pre-built skills, curated pipelines, and deep knowledge of every major simulation package. It proposes strategies, sets up calculations, monitors jobs, analyzes trajectories, and interprets results — so your team stops reinventing the wheel and starts producing science.
Every university, national lab, and industrial R&D center owns compute capacity they cannot fully use. The bottleneck isn't silicon. It's the rare specialists who know how to wield it.
A simple install on your workstation, lab server, or HPC login node. From the first command, MolAgent is fluent in your tools, your queues, and your simulation packages. No skill engineering required.
From electronic structure to coarse-grained mesoscale. From static lattices to ensemble statistics. MolAgent speaks every language your team already uses — and proposes the right one for the question.
Aggressive but honest timeline. Funding-aware. Every phase de-risks the next.
Three customer archetypes. Same underlying pain. Different procurement paths.
Not an outsider's guess at what scientists need. A computational chemist turning a decade of practice into software.
More than a decade at the intersection of molecular dynamics, quantum chemistry, and machine learning for materials. Peer-reviewed publications in the field. Active research professor appointment. Maintainer of open-source scientific software.
The product is not an outsider's guess. It's the codification of how an expert actually works — the heuristics, the debugging instincts, the method choices — into software that scales beyond a single person.
The founder maintains active research output, ongoing collaborations with leading European and North American academic groups, and a clear view of where current AI capabilities fall short of real scientific workflows.
We're opening early access to a small cohort of research groups, HPC centers, and industry teams. If your scientists shouldn't be spending their days writing input files, let's talk.