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Model
MoFlow PyTorch checkpoint
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1 Version
22.11.0_ampSelected01/11/2023 12:35 AM UTC1.58 GBAccuracy: 0300 EpochsBatch Size: 512GPU: A100Copied!
22.11.0_ampSelected
01/11/2023 12:35 AM UTC1.58 GBAccuracy: 0300 EpochsBatch Size: 512GPU: A100
Copied!
architecture
| Key | Value |
|---|---|
| bond_model | {'n_flow': 10, 'n_block': 1, 'n_squeeze': 20, 'hidden_ch': [512, 512], 'conv_lu': 2} |
| max_num_nodes | 40 |
| atom_model | {'n_flow': 38, 'n_block': 1, 'hidden_gnn': [256], 'hidden_lin': [512, 64], 'mask_row_size_list': [1], 'mask_row_stride_list': [1]} |
performance
| Key | Value |
|---|---|
| nll_adj | 0.5326 |
| novelty | 100.0 |
| uniqueness | 99.15 |
| nll_x | 0.6536 |
| validity | 92.23 |
| nuv | 91.44 |
training
| Key | Value |
|---|---|
| batch_size | 512 |
| learn_dist | True |
| precision | amp |
| gpus | 8 |
| temperature | 0.3 |
| epochs | 300 |
| learning_rate | 0.0005 |
| dataset | zinc250k |
| noise_scale | 0.6 |