Table 1 Benchmark performance comparison for baseline five-folds out-of-distribution validation.
From: AI designed, mutation resistant broad neutralizing antibodies against multiple SARS-CoV-2 strains
Benchmark performance comparison: AUC (classification) | |||
|---|---|---|---|
Methods | AUC (standard deviation) | ||
bASA | 0.63 (0.59–0.66) | AUC values are listed with the 95 percent confidence intervals | |
DFIRE | 0.65 (0.62–0.69) | ||
dDFIRE | 0.59 (0.56–0.63) | ||
FoldX | 0.70 (0.67–0.73) | ||
Discovery Studio | 0.73 (0.70–0.76) | ||
SentinusAI®_GNN | 0.82 (0.07) | AUC values are listed with the standard deviation among five folds | |
SentinusAI®_Bi-LSTM | 0.73 (0.02) | ||
SentinusAI®_ESM2 Transformer | 0.70 (0.02) | ||
Benchmark performance comparison: Pearson (linear correlation) | |||
|---|---|---|---|
Methods | Pearson(r) | ||
bASA | 0.22 | ||
DFIRE | 0.31 | ||
dDFIRE | 0.19 | ||
Rosetta | 0.16 | ||
STATIUM | 0.32 | ||
FoldX | 0.34 | ||
Discovery studio | 0.45 | ||
SentinusAI® GNN | 0.61(0.10) | ||
SentinusAI® Bi-LSTM | 0.40(0.06) | ||
GNN & language model comparison: Spearman (ranking correlation) | |||
|---|---|---|---|
SentinusAI® graph-based | SentinusAI® Bi-LSTM-based | SentinusAI® ProtBERT transformer-based | SentinusAI® ESM2 transformer-based |
0.54 (0.11) | 0.37 (0.07) | 0.45 (0.04) | 0.43 (0.03) |
