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| config-path = train\config.toml | |
| data-path = tox21_data\combined_with_testset.csv | |
| output-dir = train | |
| target-columns = [NR-AhR, NR-AR, NR-AR-LBD, NR-Aromatase, NR-ER, NR-ER-LBD, NR-PPAR-gamma, SR-ARE, SR-ATAD5, SR-HSE, SR-MMP, SR-p53] | |
| splits-column = split | |
| task-type = classification | |
| patience = 8 | |
| depth = 3 | |
| dropout = 0.3 | |
| ffn-hidden-dim = 400 | |
| ffn-num-layers = 2 | |
| message-hidden-dim = 400 | |
| batch-size = 32 | |
| epochs = 50 | |
| init-lr = 0.0007 | |
| max-lr = 0.0015 | |
| final-lr = 0.01 | |
| aggregation = mean | |
| num-workers = 0 | |
| accelerator = auto | |
| devices = auto | |
| rxn-mode = REAC_DIFF | |
| multi-hot-atom-featurizer-mode = V2 | |
| frzn-ffn-layers = 0 | |
| ensemble-size = 1 | |
| aggregation-norm = 100 | |
| activation = RELU | |
| multiclass-num-classes = 3 | |
| atom-ffn-hidden-dim = 300 | |
| atom-ffn-num-layers = 1 | |
| atom-multiclass-num-classes = 3 | |
| bond-ffn-hidden-dim = 300 | |
| bond-ffn-num-layers = 1 | |
| bond-multiclass-num-classes = 3 | |
| atom-constrainer-ffn-hidden-dim = 300 | |
| atom-constrainer-ffn-num-layers = 1 | |
| bond-constrainer-ffn-hidden-dim = 300 | |
| bond-constrainer-ffn-num-layers = 1 | |
| v-kl = 0.0 | |
| eps = 1e-08 | |
| alpha = 0.1 | |
| tracking-metric = val_loss | |
| warmup-epochs = 2 | |
| split = RANDOM | |
| split-sizes = [0.8, 0.1, 0.1] | |
| split-key-molecule = 0 | |
| num-replicates = 1 | |
| data-seed = 0 | |