MeganExplains Multi-Explanation Graph Attention Networks • AI Materials & Chemistry (aimat)
Loading WASM model...

Input Molecule

What does this mean?
Compound: 1-Cyclohexylpentan-2-ol
Formula & Size: 11 atoms, 11 bonds
Category: Moderately Soluble

Prediction & Experimental Benchmark

Predicted Solubility:
-2.26 logS
AqSolDB MEGAN GNN
Experimental (True logS):
-2.77 logS
Absolute Error: 0.51 logS

Atom-Level Attribution Breakdown

Latency: 1.4 ms (Client WASM)
# Element Negative Ch (Lipophilic) Positive Ch (Hydrophilic)

Uncertainty Estimation

What does this mean?
Predicted Uncertainty: ±0.13 😀 likely accurate
High Confidence Moderate Uncertain

Attributional Explanations

What does this mean?
0.06
Negative Channel Structures with a value-decreasing influence
Lipophilic scaffolds, carbon rings & backbones, halogens
Positive Channel Structures with a value-increasing influence
Polar functional groups (hydroxyls -OH, amines, carbonyls)

Held-Out Test Set Verification Suite

16 Test Molecules Ready

Automated in-browser test verifying strict numerical equivalence between the reference PyTorch model outputs and the client-side ONNX Runtime Web WASM execution provider (tolerance assertion ≤ 1e-5).

Click 'Run Verification Suite' to start tests.
Test # Molecule Name Atoms / Bonds True logS PyTorch Target Browser ONNX (WASM) Max Absolute Diff Tolerance (≤1e-5) Verdict