| paths: | |
| raw: data/raw | |
| processed: data/processed | |
| results: results | |
| training: | |
| seed: 17 | |
| batch_size: 128 | |
| epochs: 50 | |
| lr: 1.5e-3 | |
| val_frac: 0.15 | |
| test_frac: 0.15 | |
| model: | |
| d_prot: 1280 # ESM-2 embedding dim | |
| d_lig: 768 # ChemBERTa embedding dim | |
| d_hidden: 512 | |
| p_drop: 0.15 | |
| eval: | |
| cold_transporter: true | |
| scaffold_split: true | |
| active_learning: | |
| init_frac: 0.20 | |
| iters: 5 | |
| acquire_per_iter: 0.10 | |