Table 4 Results of transfer learning for chemotype-biased library generation
From: QBMG: quasi-biogenic molecule generator with deep recurrent neural network
Model type | Epoch | TRL | BRL | PCL | Coumarin derivatives | PCL Scaffold | RP |
|---|---|---|---|---|---|---|---|
Pre-trained | 50 | 153,733(ZBL) | 14,192 | 50,000 | 662 | 18,446 | 19 |
Direct-GRU | 20 | 2237 | 14,192 | 50,000 | 37,647 | 6828 | 0 |
50 | 2237 | 14,192 | 50,000 | 43,402 | 7642 | 0 | |
100 | 2237 | 14,192 | 50,000 | 43,094 | 7231 | 0 | |
Transfer-GRU | 20 | 2237 | 14,192 | 50,000 | 32,025 | 13,543 | 381 |
50 | 2237 | 14,192 | 50,000 | 35,890 | 14,251 | 391 | |
100 | 2237 | 14,192 | 50,000 | 35,972 | 13,892 | 384 |