Screen like you have infinite compute.

FluxMateria computes molecular and materials properties from first-principles physics at 3,600,000× the speed of DFT. ADMET profiling, materials screening, reaction prediction, spectroscopy, synthesis planning, and target engagement — all from a single computational framework. Every result is deterministic, traceable, and reproducible.

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Physics-only predictions · 5,956 derived properties · 583 API endpoints · Published benchmarks

Life Sciences 127 ms
ADMET Panel — Acetaminophen
Solubility: High
hERG: Low
CYP3A4: No
Materials < 1 ms
Band Gap — GaAs
Band Gap: 1.42 eV
Crystal: Zinc Blende
Chemistry < 1 ms
Mechanism — tert-BuBr + EtO−
Mechanism: E2
Barrier: 78.3 kJ/mol
3,600,000× faster
than DFT (published benchmarks)
5,956 properties
from one physics framework
100% mechanism accuracy
168K parameter combinations
583 API endpoints
REST with auth, RBAC, audit
313 materials validated
band gaps, elastic constants, spectra

One framework. Every property.

Most platforms stitch together separate tools — each with its own model, training data, failure modes. FluxMateria derives all properties from a single physics framework.

Consistent

Cross-module results agree. No inter-model contradictions.

No retraining

Novel chemistry works on day one. No domain-specific training data.

Auditable

Trace any property back to the computation. Same input, same version, same output.

FLUX Physics Engine

One geometric axiom — all properties, one engine

Life Sciences
  • ADMET profiling
  • Target engagement
  • Lead optimization
Materials
  • Band gap screening
  • Elastic constants
  • Thermal properties
Chemistry
  • Mechanism discovery
  • Synthesis planning
  • Spectroscopy

The tradeoff you no longer need to make

Historically, teams have traded speed for accuracy.

DFT / Ab Initio ML / QSAR FluxMateria
Speed Hours–days Milliseconds <200ms ✓
Physics basis ✓ First-principles ✗ Correlations only ✓ Geometry-based
Novel chemistry ✓ Generalizes ~ Weaker outside training distribution ✓ Generalizes with confidence signals
Batch screening ✗ Impractical ✓ Yes ✓ 10K+ mol/hr
Confidence signals — None ~ Sometimes ✓ Every prediction
Mechanism accuracy ✓ Ground truth — N/A 100% (49/49) ✓
Inverse search ✗ No ✗ No ✓ Constraints → Candidates
Cross-domain ✗ Separate codes ✗ Separate models One engine ✓

Detailed methodology and validation data available on the Benchmarks page.

Three domains. One platform.

FluxMateria serves three core domains from a single computational framework. Start with the one closest to your work.

🧬

Life Sciences

ADMET profiling, target engagement, lead optimization, and developability screening.

Explore →
🔬

Materials Science

Band gap screening, thermal properties, structural stability, and composition-to-property mapping.

Explore →
⚗️

Chemistry

Reaction mechanisms, activation barriers, spectra prediction, and solvation modeling.

Explore →

Published benchmarks. Reproducible results.

We publish methodology and benchmarks. Our numbers are on the table.

Mechanism Discovery

100%accuracy
49/49 cases, beats DFT

SN1/SN2/E1/E2 classification with 168,300 parameter combinations validated.

ADMET Throughput

812–1,035mol/sec
single-threaded, no GPU

Full ADMET panel with confidence indicators. 253K+ compounds validated.

Band Gap

0.9%error
313 materials, 100% pass

III-V, II-VI, TMDs, perovskites, oxides — all from one physics framework.

Spectroscopy

<1%IR error
0.3 ppm NMR, UV-Vis 6.2%

50 UV-Vis molecules, 32 IR molecules benchmarked. ~25ms per prediction.

Synthesis Planning

3.1%MAE
29 reaction types, < 50ms

Retrosynthetic analysis with FLUX-derived barriers. 200 specific reactions.

Solvation

0.71logS MAE
1,128 ESOL compounds

Aqueous solubility validated. 30+ solvents supported. ~10ms per molecule.

BioTarget MoA

91%accuracy
ChEMBL validated, no ML

10,065 targets across 5 kingdoms. Physics-only mechanism of action prediction.

Bond Length

<0.5%error
DFT-competitive, 76+ materials

FCC metals 0.5% MAPE, III-V semiconductors 1.9%, ionic crystals 3.6%.

Every claim has a methodology page. Every number has a validation set.

See Full Benchmarks →

Ten modules. One platform.

Enable the capabilities you need. Each module solves a specific screening problem.

Life Sciences
💊

ADMET

Production

Full developability panel: solubility, permeability, CYP inhibition, hERG, hepatotox, and more — in one run.

  • Absorption + Distribution + Metabolism + Excretion + Toxicity
  • Confidence indicators per endpoint
  • Batch CSV upload for library screening
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BioTarget

Beta

Binding affinity prediction across 10,000+ targets with CASF-2016 validation.

  • Pearson r = 0.537 on CASF-2016 (zero calibration)
  • 10,065 targets across 5 kingdoms
  • 91% MoA accuracy (ChEMBL validated)
🎯

Inverse Search

Beta

Define what you need. Get candidates that match. See why others were rejected.

  • Set property constraints (logP, MW, solubility...)
  • Ranked results with tradeoff analysis
  • Rejection reasons for near-misses
✦ Unique to FluxMateria
Materials & Spectroscopy
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Materials

Production

From composition to properties: band gap, thermal conductivity, elastic modulus, formation energy.

  • Electronic + thermal + mechanical properties
  • Alloy and compound screening
  • 73 elements supported
📈

Spectroscopy

Production

Predict spectra before synthesis. UV-Vis 6.2% error, IR <1%, NMR 0.3-0.5 ppm MAE.

  • UV-Vis, IR, Raman, NMR — validated
  • 50 UV-Vis molecules, 32 IR molecules benchmarked
  • ~25ms per prediction, fully deterministic
Chemistry
⚗️

Mechanism Discovery

Production

100% mechanism accuracy (SN1/SN2/E1/E2). 5.72 kJ/mol barrier MAE. DFT-competitive.

  • 49/49 mechanism predictions on benchmark set
  • 168,300 parameter combinations validated
  • ~1,000,000x faster than DFT
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Solvation

Production

Solution-phase accuracy. 0.71 logS MAE on 1,128 ESOL compounds. 30+ solvents.

  • Aqueous solubility validated (ESOL benchmark)
  • 30+ solvents: protic, aprotic polar, nonpolar
  • ~10ms per molecule, fully reproducible
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Synthesis Planning

Production

Route planning with FLUX-derived barriers. 29 reaction types at 3.1% MAE, 200 specific reactions.

  • Retrosynthetic analysis, 15 disconnection patterns
  • 82 reagents, FGI transforms, protection groups
  • <50ms per plan, every step auditable
⚡

Electron Transfer

Production

Marcus theory + FLUX tunneling. 26/26 tests, 2–3× tunneling enhancement.

  • Through-bond decay constant matches literature ranges
  • Reorganization energies, electronic coupling
  • Normal, activationless, and inverted regimes
Platform
📁

Workspace

Production

Projects, versioned runs, comparison views. Answer "why did we pick this?" six months later.

  • Side-by-side candidate comparison
  • Decision packet export (PDF, CSV)
  • Full audit trail for reproducibility

We tell you when to trust us — and when not to

Every prediction includes a confidence indicator. This isn't hedging. It's the information you need to make decisions without false certainty.

High Confidence

Prediction is reliable for this chemical space. Proceed with screening logic.

Medium Confidence

Prediction is informative but verify experimentally for critical decisions.

Low Confidence

Molecule is outside reliable prediction space. Consider alternative assays.

Sample Batch — Confidence Distribution

High
72%
Medium
21%
Low
7%

Batch of 1,247 molecules · ADMET panel · 127 endpoints flagged for review

Built for integration

FluxMateria is designed to fit into your existing infrastructure, not replace it.

583 REST endpoints

Every module accessible via API. Full OpenAPI documentation, typed request/response schemas.

Auth & RBAC

JWT authentication, 6 roles, service accounts, API keys. Fine-grained access control out of the box.

Audit logging

Append-only event log with full provenance. Every computation traceable to user, input, and version.

Usage metering

Flux Unit billing, idempotency cache, usage dashboards. Know exactly what you're consuming.

Rate limiting

Per-org rate limits with PostgreSQL backend. Redis-ready for high-throughput deployments.

Multi-org tenancy

Data isolation by organization, configurable retention policies, deletion certificates for compliance.

Evaluate the platform

The best way to evaluate FluxMateria is hands-on. Run an interactive demo or schedule a walkthrough.

ADMET Single-Molecule

No signup

Paste a SMILES string and get the full ADMET panel with confidence indicators. Instant results, shareable link.

Launch Demo →

Materials Screening

No signup

Enter a composition and get band gap, elastic modulus, thermal properties. Compare materials side by side.

Launch Demo →

Guided Walkthrough

30-minute session on your use case. We'll run your molecules, show the workflow, and answer questions.

Schedule →

Ready to see what one physics engine can do?

Tell us your workflow — drug discovery, materials screening, reaction prediction, or all three. We'll design a focused pilot that proves value on your data.

Request Pilot Access