Arquestra

Chemistry,
orchestrated.

Arquestra is an agentic orchestration platform for computational chemistry — where AI agents compose plans and execute compchem software on your HPC.

— private beta,
01Approach

Chemistry that plans
its own computation.

Arquestra runs agentic workflows for chemistry groups — DFT sweeps, retrosynthesis, ML potentials, docking campaigns. The agent composes the plan, submits to your cluster, reads the output, and reports back. The researcher stays in the science.
live
R · Researcher09:14
Hi, I'm back. How did yesterday's runs on the cluster go?
A · Agent09:14
Welcome back. Starting with the highlights: the ORCA job on the cyclopentadiene + acrylonitrile Diels–Alder finished clean. Transition state at ΔE‡ = 22.4 kcal/mol (B3LYP/6-31G(d)). IRC connects reactants and the endo cycloadduct.
A · Agent09:14
The NAMD trajectory for T4 lysozyme L99A + benzene is still running — ~6 h left on the 1 μs window. Ligand RMSD stabilized near 0.25 nm; it sampled the buried cavity twice.
R · Researcher09:15
Anything that needs immediate attention?
A · Agent09:15
Three runs I'd reconsider. The M06-2X optimization of the fumaronitrile dienophile is oscillating between two minima; and two AutoDock poses for the T4L cavity disagree with the crystallographic reference. Want to start there?

Integrated toolkits.

RDKit, OpenMM, Psi4, ORCA, AutoDock, Boltz-1 — the standard toolkits are pre-wired into Arquestra as MCP tools the agent can call. No wrapper scripts, no environment files, no version drift between runs.

On your hardware.

The agent plans in our cloud; every calculation runs on your SLURM cluster or workstation. Molecules stay in the lab. Your data stays in your infrastructure by default.

With your team.

Computational chemistry is rarely a solo activity. Arquestra lets a project grow with the team — split campaigns, hand off runs, review together, and keep one source of truth as the work moves between hands.

02Private beta · by invitation

In private beta.

We're onboarding early partners by hand — catalysis, drug discovery, materials. The platform is maturing alongside their workflows, not ahead of them. Seats open monthly.

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