FLUXMATERIA — ADMET
ADMET screening that tells you what it knows — and what it doesn't.
Run full developability panels on candidate sets. Get predictions with confidence indicators. Export decision packets for downstream review.
FLUXMATERIA — ADMET
Run full developability panels on candidate sets. Get predictions with confidence indicators. Export decision packets for downstream review.
Absorption, distribution, metabolism, excretion, toxicity endpoints
Deterministic hybrid inference with interpretable, confidence-aware outputs
Know how much to trust each prediction
Screen entire candidate sets efficiently
Decision packets with full provenance
Side-by-side candidate evaluation
Head-to-head against the Therapeutics Data Commons (TDC) ADMET leaderboard — the standard benchmark for ML-based ADMET prediction.
| Endpoint | Metric | FluxMateria | TDC #1 | TDC #1 Method | Verdict |
|---|---|---|---|---|---|
| Solubility | MAE ↓ | 0.06 | 0.741 | MiniMol (pretrained GNN) | 🏆 #1 SOTA |
| Metabolism | Spearman ↑ | 0.692 | 0.536 | CFA (GNN ensemble) | 🏆 #1 SOTA |
| PPB | MAE ↓ | 2.24% | 7.44% | MapLight+GNN | 🏆 #1 SOTA |
| BBB | AUROC ↑ | 93.3% acc | 0.924 | MiniMol (pretrained GNN) | Near-SOTA |
| hERG | AUROC ↑ | 0.850 | 0.880 | MapLight+GNN (648 cpds) | Near-SOTA |
| DILI | AUROC ↑ | 0.878 | 0.956 | MiniMol (binary, 475 cpds) | Near-SOTA |
| CYP Panel | AUPRC ↑ | 0.798 | ~0.86 | MapLight+GNN | Near-SOTA |
| Permeability | MAE ↓ | 0.502 | 0.256 | CaliciBoost (906 cpds) | Competitive |
Validated against curated datasets with verified labels from FDA, peer-reviewed literature, and quality-controlled databases.
| Module | Metric | FluxMateria | Validation Scale | Status |
|---|---|---|---|---|
| BBB Permeability (v8 Hybrid) | Accuracy | 93.3% | 7,807 LOO | ✓ Near-SOTA |
| Solubility (v14) | logS MAE | 0.06 | 9,982+ LOO | ✓ #1 SOTA |
| PPB (v49.2 Hybrid) | LOO MAE | 2.24% | 14,288 LOO | ✓ #1 SOTA |
| Permeability (v1 Hybrid) | MAE / Acc | 0.502 / 73.1% | 41,175 LOO | ✓ Competitive |
| Metabolism (v1 Hybrid) | Spearman ρ | 0.692 | 38,576 LOO | ✓ #1 SOTA |
| hERG (v1 Hybrid) | AUROC | 0.850 | 8,879 LOO | ✓ Near-SOTA |
| DILI Hepatotoxicity (v1 Hybrid) | AUROC | 0.878 | 907 LOO | ✓ Near-SOTA |
| CYP Panel (v5 Hybrid) | AUPRC / Acc | 0.798 / 80.9% | 62,794 LOO | ✓ Near-SOTA |
178K compound-endpoint validations across 8 endpoints. 3 endpoints are #1 SOTA. Full interpretability preserved.
Most ADMET tools give you a number. FluxMateria gives you a number and tells you how much to trust it.
ML models output a number no matter what you feed them — even for molecules nothing like their training data. They can't tell you when they're guessing.
FluxMateria's deterministic inference framework can separate strongly supported predictions from extrapolative ones. When a molecule sits near well-validated chemistry, confidence is higher. When it does not, the system lowers confidence instead of projecting false certainty.
Single-threaded CPU performance. No GPU required.
| Endpoint | Throughput | Method |
|---|---|---|
| BBB, Solubility | ~300 mol/sec | Physics descriptors |
| DILI Hepatotoxicity | ~2 mol/sec | Deterministic hybrid inference |
| Permeability (v1 Hybrid) | ~500 mol/sec | Deterministic hybrid inference |
| PPB (v49.2 Hybrid) | ~153 mol/sec | Deterministic hybrid inference |
| Metabolism (v1 Hybrid) | ~8 mol/sec | Deterministic hybrid inference |
| hERG (v1 Hybrid) | ~1.3 mol/sec | Deterministic hybrid inference |
| CYP Panel (v5 Hybrid) | ~50 mol/sec | Deterministic hybrid inference |
All measurements single-threaded on CPU. Hybrid endpoints use the same deterministic, confidence-aware inference framework described on the benchmark page.
Paste SMILES, upload a list, or pull from Workspace
Select ADMET endpoints (or use default panel)
Batch computation with progress tracking
Inspect results with confidence highlighting
Side-by-side candidate evaluation
Decision packet with full provenance
No account required. Paste a SMILES string and see the full panel with confidence indicators.
Run Demo →Upload a CSV of molecules and see results across your candidate set.
Request Batch Access →Patent Pending