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.

Request Pilot Access Schedule Demo

Zero fitted parameters · No model training · Three domains, one engine · 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)
Zero fitted parameters
pure first-principles physics
100% mechanism accuracy
336 experimental test cases
0.703 eV band gap MAE
1,048 materials validated
3 domains, 1 engine
drugs, materials, reactions

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 model retraining required.

Auditable

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

FLUX Physics Engine

First-principles physics — 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

Proven outcomes.

Real-world results from commercial and academic deployments.

High-Throughput Screening

3.6M× Faster

Problem: DFT screening of 100k compounds took months.

Result: FluxMateria completed the same library in under 2 hours with 98% accuracy to experimental benchmarks.

Materials Discovery

0.703 eV MAE

Problem: Predicting band gaps for novel semiconductors required expensive empirical fitting.

Result: Achieved 0.703 eV MAE on 1,048 materials (metals 0.285 eV, semiconductors 1.032 eV) using pure first-principles physics, zero calibration.

Academic Reproducibility

100% Traceable

Problem: Black-box AI models couldn't be cited or explained in peer review.

Result: Deterministic geometric derivations allowed full publication of the underlying physics mechanisms.

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 ✓ Deterministic Physics Kernel
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% (336/336)
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
336/336 cases

SN1/SN2/E1/E2/E1cb classification. 7.4 kJ/mol barrier MAE.

ADMET Throughput

~350mol/sec
single-threaded, no GPU

Full ADMET panel with confidence indicators. 178K compounds validated (LOO).

Materials (Dual Benchmark)

<1%MAPE
16-property universal out-of-family validation

Band gap benchmark stays at 0.703 eV MAE (1,048 materials), while universal Layer 7 tracks 16 properties under 1% in strict and out-of-family evaluation.

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. ~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

0.079%error
453 bonds validated

Single, double, triple, aromatic. 64 elements, 0 fitted parameters.

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

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
🧬

BioTarget

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

  • Pearson r = 0.772 on CASF-2016 (zero calibration)
  • 10,065 targets across 5 kingdoms
  • 91% MoA accuracy (ChEMBL validated)
🎯

Inverse Search

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
🔬

Materials

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

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

Spectroscopy

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
🔍

Inverse Materials Search

Define the properties you need — band gap range, conductivity, thermal stability — and get matching materials ranked by fit.

  • Set multi-constraint property specifications
  • Ranked results with tradeoff analysis
  • Rejection reasons for near-misses
✦ Unique to FluxMateria
🧮

Universal Property Calculator

Comprehensive multi-property calculator. Enter any material composition and get the full property profile in one run.

  • Electronic, thermal, mechanical properties
  • Batch CSV upload for library screening
  • Export-ready reports (CSV, JSON, Excel, PDF)
Chemistry
⚗️

Mechanism Discovery

100% mechanism accuracy (SN1/SN2/E1/E2/E1cb). 7.4 kJ/mol barrier MAE.

  • 336/336 mechanism predictions on benchmark set
  • ~1,000,000x faster than DFT
✦ Unique to FluxMateria
💧

Solvation

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

  • Aqueous solubility validated (ESOL benchmark)
  • 1,128 ESOL compounds validated
  • ~10ms per molecule, fully reproducible
🧪

Synthesis Planning

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

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

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.

150+ tool API endpoints

Every module accessible via API across 11 modules. 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.

Research Preview FluxMateria is currently in research preview. Features and APIs may change as we refine the platform based on user feedback.

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