Table 2 The table gives an overview of how well near-neighbors in a chemical series are retrieved with a transformer
From: Exhaustive local chemical space exploration using a transformer model
BS | \({\bar{t}}_{nll}\) | \({\bar{t}}_{sim}\) | TP | FN | TN | |||||
|---|---|---|---|---|---|---|---|---|---|---|
FN-B | FN-P | |||||||||
\(\bar{x}\) | \(\tilde{x}\) | \(\bar{x}\) | \(\tilde{x}\) | \(\bar{x}\) | \(\tilde{x}\) | \(\bar{x}\) | \(\tilde{x}\) | |||
1000 | 11.03 ± 1.35 | 0.71 ± 0.05 | 29.48 | 23.33 | 4.69 | 2.94 | 3.41 | 0.83 | 62.42 | 68.10 |
5000 | 12.49 ± 1.64 | 0.68 ± 0.06 | 40.31 | 35.56 | 3.77 | 1.79 | 3.64 | 0.95 | 52.28 | 56.25 |
10,000 | 13.22 ± 1.95 | 0.66 ± 0.06 | 45.33 | 40.00 | 3.48 | 1.69 | 3.29 | 1.14 | 47.90 | 50.00 |
