FluxMateria turns molecular and materials computations into repeatable, comparable, decision-ready results. A unified engine for Research, Development, and IP generation.
From input to IP-ready decision packets, entirely within your private environment.
Ingest SMILES, structures, or batch files. Inputs are validated and normalized locally before processing.
Execute the property stack: ADMET, electronic properties, kinetics. Pure physics-based derivation, no black-box inference.
Side-by-side candidate comparison with Pareto logic. Identify tradeoffs between potency, safety, and stability.
Generate immutable "Decision Packets" containing inputs, settings, version hashes, and results for IP filings.
Every output is built for regulatory review and IP protection.
Version-locked physics engines ensure results today match results in 5 years. No "drift" from model retraining.
Private VPC deployments. SSO/SAML integration. End-to-end encryption for sensitive IP.
Structured outputs (JSON/SDF) integration directly into ELNs and LIMS. No proprietary lock-in.
Every data point is traceable to specific geometric derivations. Answer "why" during due diligence.
The only physics engine fast enough for library design.
FluxMateria uses a pure geometric derivation engine that captures essential electronic structure without solving the full Schrödinger equation iteratively.
This architectural breakthrough delivers DFT-grade accuracy with 1,000,000x throughput. It changes the economics of discovery: you no longer have to choose between "accurate but slow" (DFT) and "fast but approximate" (ML).
Complementary to your existing DFT stack: Use FluxMateria to filter 100,000 candidates down to practically zero false positives, then use DFT for final confirmation.
* ML is fast, but suffers from poor extrapolation outside training sets.
Impact: Screen entire commercial catalogs overnight instead of months.
FluxMateria is designed to live inside your existing ecosystem, not replace it.
Every capability is available via REST/gRPC endpoints. Automate screening without touching a GUI.
Native connectors to S3, Snowflake, and Postgres. Geometric derivations land directly in your data warehouse.
Designed for batch processing with Airflow, Prefect, or Dagster. Trigger runs on data arrival.
Connect your own AWS S3 and Postgres. The engine processes jobs ephemerally without storing your IP.
See the full capabilities list
View Modules →Start with a focused pilot on your real workflow. We'll help you evaluate if FluxMateria fits your needs.
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