Arquestra
Chemistry,
orchestrated.
Arquestra is an agentic orchestration platform for computational chemistry, where AI agents compose plans and execute compchem software on your HPC.
demo on request
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
Hi, I'm back. How did yesterday's runs on the cluster go?
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.
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.
Anything that needs immediate attention?
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 the 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.
02Status