New: FluxMateria is opening independent validation tracks for chemistry, materials, ADMET, mechanisms, and experimental property prediction. Submit a blind benchmark →

Screen like you have infinite compute.

FluxMateria computes chemistry, materials, and life-science signals interactively — from the Flux Pharmacology cascade (ADMET, binding, selectivity, and repurposing endpoints from one mechanism-aware physical model) to band gaps, mechanisms, spectra, solvation, and synthesis planning. Run more ideas earlier. Reserve expensive simulation and experiments for the candidates that survive.

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Interactive predictions · No DFT/GPU queue · No retraining to screen new libraries · 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
Up to 3.6M× faster
than the stated DFT screening baseline in selected workflows
Deterministic outputs
same input, same version, same result
336/336 mechanism cases
scoped SN1/SN2/E1/E2/E1cb benchmark
0.237 eV band gap MAE
1,048 materials validated
3 domains, 1 platform
life science, materials, chemistry

One platform for molecular, materials, and reaction decisions

Most R&D teams compute deeply only after narrowing the library. FluxMateria lets you compute broadly before you narrow, so DFT, docking, ML, and experimental follow-up can focus on stronger candidates.

One framework

Screen molecules, materials, and reactions without stitching together separate tools for every property.

No per-library retraining

Run new candidate sets without rebuilding an endpoint model for every new project.

Auditable

Every run is versioned and traceable, so teams can revisit why a candidate was advanced or rejected.

FluxMateria

Physics-grounded predictions for chemistry, materials, and life sciences

Life Sciences
  • Flux Pharmacology cascade
  • ADMET, binding, selectivity
  • Repurposing across ~260 targets
Materials
  • Band gap screening
  • Elastic constants
  • Thermal properties
Chemistry
  • Mechanism discovery
  • Synthesis planning
  • Spectroscopy

Compute broadly before you simulate deeply

Use FluxMateria as a fast, independent signal before committing DFT, docking, ML, assay, or experimental resources.

DFT / Ab Initio ML / QSAR FluxMateria
Speed Hours–days Milliseconds <200ms ✓
Physics basis ✓ First-principles ✗ Correlations only ✓ Physics-grounded, versioned outputs
Novel chemistry ✓ Generalizes ~ Weaker outside training distribution ✓ Generalizes with confidence signals
Batch screening ✗ Impractical ✓ Yes ✓ Batch-ready screening
Confidence signals — None ~ Sometimes ✓ Every prediction
Mechanism benchmark ✓ High fidelity per case ~ Task-specific 336/336 scoped cases
Inverse search ✗ No ✗ No ✓ Constraints → Candidates
Cross-domain ✗ Separate codes ✗ Separate models One platform ✓

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

Flux Pharmacology cascade: ADMET, binding, selectivity, and repurposing endpoints from one mechanism-aware physical model. 5 of 8 ADMET endpoints at public-benchmark SOTA.

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.

Each benchmark includes methodology, scope, and the validation context needed to read the result correctly.

Mechanism Discovery

336/336cases
scoped mechanism benchmark

Scoped SN1/SN2/E1/E2/E1cb classification with 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 at 0.237 eV MAE (1,048 materials, alloy + doping + mobility + heterojunction-offset aware), while the universal benchmark 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 physics-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

10,065 targets across 5 kingdoms. Independent target-engagement signal for prioritization and review.

Bond Length

0.079%error
453 bonds validated

Single, double, triple, and aromatic bond lengths across 64 elements.

Every benchmark should be read with its dataset, metric, comparator, and scope.

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
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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
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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
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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

Scoped SN1/SN2/E1/E2/E1cb mechanism prediction with 7.4 kJ/mol barrier MAE.

  • 336/336 cases in the scoped mechanism benchmark
  • Rapid barrier estimates for triage
✦ 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
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Synthesis Planning

Route planning with physics-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

Electron-transfer estimates with tunneling behavior. 26/26 tests, 2–3× tunneling enhancement.

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

Latest insights

Articles on how FluxMateria thinks about computation, plus case studies from real pilots.

Articles

Perspective May 2026

Mechanism is the prize: building from the inside out

Why FluxMateria computes matter closer to the source — geometry, energetics, mechanism — instead of scaling outside-in pattern recognition.

Read article →
Validation May 2026

The next step: independent validation

FluxMateria is opening external validation tracks so researchers can choose blind datasets, define metrics, and score frozen predictions independently.

Read article →
Benchmark May 2026

New SOTA on DILI prediction: AUROC 0.9597 with mechanism trace

Above the MiniMol public reference (~0.956) on the comparable TDC binary DILI task, plus exposure, mechanism, dose, confidence, and score-trace outputs.

Read article →

Case studies

Life Sciences Apr 2026

245 FDA drugs, 8 ADMET endpoints, one call

A unified mechanism-aware ADMET pipeline replacing the 4–6-tool stitched stack. Three strict #1 SOTA endpoints from pure physics.

Read case study →
Materials Apr 2026

5,008 DFT-grade material predictions in 13.5 seconds

313 materials × 16 properties end-to-end. 1.17% MAPE on family holdout — 9 to 31× more accurate than AFLOW, JARVIS, and MatBench on the same hard split.

Read case study →
Discovery Apr 2026

Alzheimer's amyloid-pathway discovery on a home PC

707 candidates, 48 strict passes, two BACE1-native chemotypes, and a full white paper — before wet-lab validation begins.

Read case study →
See all articles & case studies →

Bring a real library. Run a focused pilot.

Send a candidate set, choose the signals that matter, and compare FluxMateria against your current workflow.

Request Pilot Access