Founder, NovoMCP · The open computational chemistry engine for drug discovery and materials science.
The interesting problem isn't getting a model to say something. It's building the system around the model so its output can be acted on: safely, correctly, repeatedly, with a record of what happened.
- Building: NovoMCP — the open computational chemistry engine. Open-sourced July 2026 under Apache-2.0, shipped through v1.4.3. MCP + REST, 69 tools. Clone it and it boots with zero external services — no auth, no account, no API key. Self-host it, or have NovoMCP set it up on your infrastructure under a branded subdomain. Solo founder.
- Shipped: Novo Station — the NovoMCP compute core on NVIDIA DGX Spark, one GB10 desktop system from one compose file. About 0.4× a datacenter L40S's raw MD speed, 1.2–1.5× its throughput per watt. Field report.
- Open to: product, AI, and 0-to-1 leadership conversations. Bay Area or remote. Particularly interested in production AI systems, MCP-shaped infrastructure, and applied AI at companies where correctness matters.
- Contact: ariharrisonlab@gmail.com · LinkedIn
- Backed by: NVIDIA Inception · AWS Activate · Microsoft Founders Hub
The engine is the product. The surface is how you reach it. Each surface is a thin, backend-configurable client — point it at a local engine (default) or a hosted one (with a key).
- MCP: The chat surface, one endpoint on the open engine (
localhost:8018/mcp). The hosted Novo + Novo Compute servers were retired at the open-source launch. Engine · Novo Compute - REST API: ships in the open engine (
localhost:8018). Single endpoint shape (POST /v1/tools/{name}), OpenAPI 3.1 catalog.api.novomcp.comhosts the two closed services, FAVES and FEP; hosted billing was retired with the open-source release. API docs - NovoWorkbench: The workstation. Native desktop (macOS + Windows), local RDKit + offline alert screening, bring-your-own-LLM. Design-partner preview; ships as OSS in v1.5.x.
- Chrome extension: Hover any SMILES for ADMET / FAVES. Ships as a sideload pointed at your own engine.
- Word add-in: Inline SMILES profiling in manuscripts and grants. Private beta.
- Bundled dashboard: A minimal Next.js dashboard shipped inside the OSS repo (
frontend-nextjs/) — auth, keys, usage, pipeline jobs. Runs on localhost when you self-host; on the branded subdomain when NovoMCP sets it up.
- novomcp-lite (Apache-2.0). A lightweight, standalone version of NovoMCP's cheminformatics — for when you just want the wrappers, not the whole engine.
pip install novomcp-lite— eight zero-config tools (RDKit properties, profiling, synthetic-accessibility scoring, PAINS/BRENK alerts, library screening + ChEMBL / ClinicalTrials.gov / bioRxiv search), as a Python library or an MCP server. It's the same code the full engine runs on, so the numbers match — just without the rest of the engine. Prompted by user feedback; on PyPI (v0.1.1). - Open compute-service wrappers (Apache-2.0). The engine's GPU services ship as standalone repos, each deployable on its own: gromacs-md (GROMACS MD), novomcp-nnp (neural-network potentials), novomcp-qm (quantum chemistry).
- NovoMD (MIT). Local-first molecular descriptors. SMILES → 32+ descriptors from a 3D conformer, calculated on your own machine, no account. Ships as Python library (
pip install novomd) + CLI (novomd props "CCO") + Hugging Face MCP endpoint (works with Claude, Cursor, any MCP client) + Docker REST service. The design call: scope discipline. No ADMET, no pKa, no binding. Documented in the README and shipped as an agent skill.
See the full product portfolio →
- The Engine: MCP + REST, 69 tools, 14 always-available on a fresh clone (now v1.4.3)
- Desktop GPU: Novo Station, the compute core on NVIDIA DGX Spark (GB10)
- Runs local: boots with zero external services — no auth, no account, no API key; audit to
~/.novo/audit.jsonl - Pluggable spine: auth / metering / audit swap local ↔ hosted ↔ custom by env flag — same code standalone or operated, no OSS/enterprise fork
- Wraps open compute: RDKit · GROMACS · AutoDock-GPU · OpenFold · Boltz · Gnina · xTB · ANI-2x · AIMNet2 · MACE; ALCHEMI-accelerated engine axis across geometry, energy, and conformer search (through v1.3.0); in-process cheminformatics sourced from the open novomcp-lite package (v1.4.0)
- License: Apache-2.0 top-level (orchestration core BSL 1.1 → Apache 2029-07-12)
- Compliance: FAVES V4 (hosted API) — 8 regulatory frameworks, 1,585 structural alerts
- Verticals: Drug discovery + materials science
NVIDIA Inception · AWS Activate · Microsoft Founders Hub
- Product portfolio (one engine, its surfaces)
- NovoMCP · Repo · Docs
- X / Twitter
- Google Scholar
- GitHub
- YouTube
- Writing
A selection of product, infra, and positioning calls made shipping NovoMCP (full version at ariharrisonlab.github.io/#leadership).
- Open the engine at v1.0: Apache-2.0 top-level, BSL 1.1 → Apache 2029-07-12 for the core. The moat is FAVES compliance + FEP + the deployment service, not the code or the open models.
- Two MCP servers, not one: governance separation between free-tier and paid-only tools
- Scale-to-zero by default: every compute service ships with
min_replicas=0 - "Engine" never "platform": locked public language to one positioning noun
- Killed the autonomous-campaign system: replaced with human-in-the-loop via MCP elicitation
- Self-hosted or set up for you, no middle: killed the credit-tier ladder at the OSS launch — free-forever self-host, or a deployment service on your infrastructure with the FAVES API
- Private-endpoint-only infra: build on GH-hosted runners, deploy via OIDC → SSM → bastion
The system that makes the agent safe to deploy is the product.