Initial airi model
Browse files- airi_model_v3_1/config.json +74 -0
- airi_model_v3_1/model.safetensors +3 -0
- airi_model_v3_2/config.json +74 -0
- airi_model_v3_2/model.safetensors +3 -0
- airi_model_v3_3/config.json +74 -0
- airi_model_v3_3/model.safetensors +3 -0
- airi_model_v3_4/config.json +74 -0
- airi_model_v3_4/model.safetensors +3 -0
- airi_model_v3_5/config.json +74 -0
- airi_model_v3_5/model.safetensors +3 -0
- airi_model_v3_6/config.json +74 -0
- airi_model_v3_6/model.safetensors +3 -0
- airi_model_v3_7/config.json +74 -0
- airi_model_v3_7/model.safetensors +3 -0
- airi_model_v3_8/config.json +74 -0
- airi_model_v3_8/model.safetensors +3 -0
- ensemble.json +45 -0
airi_model_v3_1/config.json
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{
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"architecture": "PropPredictor",
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"ml": {
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"model": {
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"PropPredictor": {
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"hidden_size": 280,
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"agg_func": "sum",
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"n_heads": 1,
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"d_k": 280,
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"no_share": true,
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"depth": 8,
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"dropout": 0.2,
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"self_attn": false,
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"mask_neigh": false,
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"max_path_length": 5,
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"no_truncate": false,
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"p_embed": true,
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"ring_embed": true
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}
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},
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"embedding": {
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"embedding_type": "EmbedPATNMol",
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"embeddings": [
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"mol_path"
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]
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},
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"batch_size": 50,
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"transfer_learning": false,
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| 29 |
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"limit_train_batches": 1.0,
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| 30 |
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"max_epochs": 150,
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| 31 |
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"shuffle": true,
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| 32 |
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"sampler": null,
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| 33 |
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"bayesian_network": {
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"bayes": false,
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| 35 |
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"sample_nbr": 3
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| 36 |
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},
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"loss": {
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| 38 |
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"loss_function": "L1Loss",
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| 39 |
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"sqrt_intensity": false
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},
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| 41 |
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"metrics": [
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| 42 |
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"L1Metric"
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| 43 |
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],
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| 44 |
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"valid_metrics": null,
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| 45 |
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"train_metrics": null,
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| 46 |
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"optimizer": {
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"optimizer_function": "Adam",
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"lr": 0.0005
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},
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| 50 |
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"output_column": "experimental_ri",
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"precision": 32,
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| 52 |
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"pin_memory": true,
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| 53 |
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"gradient_clip_val": 10.0
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| 54 |
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},
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| 55 |
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"ms": {
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| 56 |
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"dataloader": "MolPropDataset",
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| 57 |
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"datamodule": "MasskitDataModule",
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| 58 |
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"collate_fn_factory": "patn_collator",
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| 59 |
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"columns": [
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| 60 |
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"id",
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| 61 |
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"mol",
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| 62 |
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"experimental_ri",
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"shortest_paths"
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],
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| 65 |
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"dataset_columns": [
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"id",
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| 67 |
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"mol",
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"experimental_ri",
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"set"
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| 70 |
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],
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| 71 |
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"normalization": 10000.0,
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| 72 |
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"clip": 23.0
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}
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}
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airi_model_v3_1/model.safetensors
ADDED
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version https://git-lfs.github.com/spec/v1
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oid sha256:2f6f7e70e5836d5e42e7dda004f2b79b898d85bfa422d1d9aa06bf536ba7728c
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| 3 |
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size 10384552
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airi_model_v3_2/config.json
ADDED
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{
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"architecture": "PropPredictor",
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"ml": {
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"model": {
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| 5 |
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"PropPredictor": {
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| 6 |
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"hidden_size": 280,
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| 7 |
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"agg_func": "sum",
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| 8 |
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"n_heads": 1,
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| 9 |
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"d_k": 280,
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| 10 |
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"no_share": true,
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| 11 |
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"depth": 8,
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| 12 |
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"dropout": 0.2,
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| 13 |
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"self_attn": false,
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| 14 |
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"mask_neigh": false,
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| 15 |
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"max_path_length": 5,
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| 16 |
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"no_truncate": false,
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| 17 |
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"p_embed": true,
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| 18 |
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"ring_embed": true
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| 19 |
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}
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| 20 |
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},
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| 21 |
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"embedding": {
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| 22 |
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"embedding_type": "EmbedPATNMol",
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| 23 |
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"embeddings": [
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| 24 |
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"mol_path"
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| 25 |
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]
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| 26 |
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},
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| 27 |
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"batch_size": 50,
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| 28 |
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"transfer_learning": false,
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| 29 |
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"limit_train_batches": 1.0,
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| 30 |
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"max_epochs": 150,
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| 31 |
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"shuffle": true,
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| 32 |
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"sampler": null,
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| 33 |
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"bayesian_network": {
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| 34 |
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"bayes": false,
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| 35 |
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"sample_nbr": 3
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| 36 |
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},
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| 37 |
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"loss": {
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| 38 |
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"loss_function": "L1Loss",
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| 39 |
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"sqrt_intensity": false
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| 40 |
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},
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| 41 |
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"metrics": [
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| 42 |
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"L1Metric"
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| 43 |
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],
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| 44 |
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"valid_metrics": null,
|
| 45 |
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"train_metrics": null,
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| 46 |
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"optimizer": {
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| 47 |
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"optimizer_function": "Adam",
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| 48 |
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"lr": 0.0005
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| 49 |
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},
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| 50 |
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"output_column": "experimental_ri",
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| 51 |
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"precision": 32,
|
| 52 |
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"pin_memory": true,
|
| 53 |
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"gradient_clip_val": 10.0
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| 54 |
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},
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| 55 |
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"ms": {
|
| 56 |
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"dataloader": "MolPropDataset",
|
| 57 |
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"datamodule": "MasskitDataModule",
|
| 58 |
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"collate_fn_factory": "patn_collator",
|
| 59 |
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"columns": [
|
| 60 |
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"id",
|
| 61 |
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"mol",
|
| 62 |
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"experimental_ri",
|
| 63 |
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"shortest_paths"
|
| 64 |
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],
|
| 65 |
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"dataset_columns": [
|
| 66 |
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"id",
|
| 67 |
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"mol",
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| 68 |
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"experimental_ri",
|
| 69 |
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"set"
|
| 70 |
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],
|
| 71 |
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"normalization": 10000.0,
|
| 72 |
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"clip": 23.0
|
| 73 |
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}
|
| 74 |
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}
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airi_model_v3_2/model.safetensors
ADDED
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@@ -0,0 +1,3 @@
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| 1 |
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version https://git-lfs.github.com/spec/v1
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| 2 |
+
oid sha256:3a942fdd60acbef848a41a7e1269e6e20a96a8ec3b187e2a0f91f5938da06c3b
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| 3 |
+
size 10384552
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airi_model_v3_3/config.json
ADDED
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@@ -0,0 +1,74 @@
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{
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| 2 |
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"architecture": "PropPredictor",
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| 3 |
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"ml": {
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| 4 |
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"model": {
|
| 5 |
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"PropPredictor": {
|
| 6 |
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"hidden_size": 280,
|
| 7 |
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"agg_func": "sum",
|
| 8 |
+
"n_heads": 1,
|
| 9 |
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"d_k": 280,
|
| 10 |
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"no_share": true,
|
| 11 |
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"depth": 8,
|
| 12 |
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"dropout": 0.2,
|
| 13 |
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"self_attn": false,
|
| 14 |
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"mask_neigh": false,
|
| 15 |
+
"max_path_length": 5,
|
| 16 |
+
"no_truncate": false,
|
| 17 |
+
"p_embed": true,
|
| 18 |
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"ring_embed": true
|
| 19 |
+
}
|
| 20 |
+
},
|
| 21 |
+
"embedding": {
|
| 22 |
+
"embedding_type": "EmbedPATNMol",
|
| 23 |
+
"embeddings": [
|
| 24 |
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"mol_path"
|
| 25 |
+
]
|
| 26 |
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},
|
| 27 |
+
"batch_size": 50,
|
| 28 |
+
"transfer_learning": false,
|
| 29 |
+
"limit_train_batches": 1.0,
|
| 30 |
+
"max_epochs": 150,
|
| 31 |
+
"shuffle": true,
|
| 32 |
+
"sampler": null,
|
| 33 |
+
"bayesian_network": {
|
| 34 |
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"bayes": false,
|
| 35 |
+
"sample_nbr": 3
|
| 36 |
+
},
|
| 37 |
+
"loss": {
|
| 38 |
+
"loss_function": "L1Loss",
|
| 39 |
+
"sqrt_intensity": false
|
| 40 |
+
},
|
| 41 |
+
"metrics": [
|
| 42 |
+
"L1Metric"
|
| 43 |
+
],
|
| 44 |
+
"valid_metrics": null,
|
| 45 |
+
"train_metrics": null,
|
| 46 |
+
"optimizer": {
|
| 47 |
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"optimizer_function": "Adam",
|
| 48 |
+
"lr": 0.0005
|
| 49 |
+
},
|
| 50 |
+
"output_column": "experimental_ri",
|
| 51 |
+
"precision": 32,
|
| 52 |
+
"pin_memory": true,
|
| 53 |
+
"gradient_clip_val": 10.0
|
| 54 |
+
},
|
| 55 |
+
"ms": {
|
| 56 |
+
"dataloader": "MolPropDataset",
|
| 57 |
+
"datamodule": "MasskitDataModule",
|
| 58 |
+
"collate_fn_factory": "patn_collator",
|
| 59 |
+
"columns": [
|
| 60 |
+
"id",
|
| 61 |
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"mol",
|
| 62 |
+
"experimental_ri",
|
| 63 |
+
"shortest_paths"
|
| 64 |
+
],
|
| 65 |
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"dataset_columns": [
|
| 66 |
+
"id",
|
| 67 |
+
"mol",
|
| 68 |
+
"experimental_ri",
|
| 69 |
+
"set"
|
| 70 |
+
],
|
| 71 |
+
"normalization": 10000.0,
|
| 72 |
+
"clip": 23.0
|
| 73 |
+
}
|
| 74 |
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}
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airi_model_v3_3/model.safetensors
ADDED
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@@ -0,0 +1,3 @@
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| 1 |
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version https://git-lfs.github.com/spec/v1
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| 2 |
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oid sha256:a46dace86618e7e2f2709da9950bd42d3437cf774365055958135bd801ac675b
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| 3 |
+
size 10384552
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airi_model_v3_4/config.json
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| 1 |
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{
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| 2 |
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"architecture": "PropPredictor",
|
| 3 |
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"ml": {
|
| 4 |
+
"model": {
|
| 5 |
+
"PropPredictor": {
|
| 6 |
+
"hidden_size": 280,
|
| 7 |
+
"agg_func": "sum",
|
| 8 |
+
"n_heads": 1,
|
| 9 |
+
"d_k": 280,
|
| 10 |
+
"no_share": true,
|
| 11 |
+
"depth": 8,
|
| 12 |
+
"dropout": 0.2,
|
| 13 |
+
"self_attn": false,
|
| 14 |
+
"mask_neigh": false,
|
| 15 |
+
"max_path_length": 5,
|
| 16 |
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|
| 17 |
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|
| 18 |
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|
| 19 |
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|
| 20 |
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|
| 21 |
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|
| 22 |
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"embedding_type": "EmbedPATNMol",
|
| 23 |
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"embeddings": [
|
| 24 |
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"mol_path"
|
| 25 |
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]
|
| 26 |
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},
|
| 27 |
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"batch_size": 50,
|
| 28 |
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|
| 29 |
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|
| 30 |
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|
| 31 |
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|
| 32 |
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|
| 33 |
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|
| 34 |
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"bayes": false,
|
| 35 |
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|
| 36 |
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},
|
| 37 |
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"loss": {
|
| 38 |
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"loss_function": "L1Loss",
|
| 39 |
+
"sqrt_intensity": false
|
| 40 |
+
},
|
| 41 |
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"metrics": [
|
| 42 |
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"L1Metric"
|
| 43 |
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|
| 44 |
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|
| 45 |
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|
| 46 |
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"optimizer": {
|
| 47 |
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"optimizer_function": "Adam",
|
| 48 |
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"lr": 0.0005
|
| 49 |
+
},
|
| 50 |
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"output_column": "experimental_ri",
|
| 51 |
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"precision": 32,
|
| 52 |
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"pin_memory": true,
|
| 53 |
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"gradient_clip_val": 10.0
|
| 54 |
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},
|
| 55 |
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"ms": {
|
| 56 |
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"dataloader": "MolPropDataset",
|
| 57 |
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"datamodule": "MasskitDataModule",
|
| 58 |
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"collate_fn_factory": "patn_collator",
|
| 59 |
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"columns": [
|
| 60 |
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"id",
|
| 61 |
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|
| 62 |
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|
| 63 |
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|
| 64 |
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|
| 65 |
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|
| 66 |
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|
| 67 |
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|
| 68 |
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| 69 |
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|
| 70 |
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| 71 |
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|
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|
| 73 |
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|
| 74 |
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}
|
airi_model_v3_4/model.safetensors
ADDED
|
@@ -0,0 +1,3 @@
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|
| 1 |
+
version https://git-lfs.github.com/spec/v1
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|
| 3 |
+
size 10384552
|
airi_model_v3_5/config.json
ADDED
|
@@ -0,0 +1,74 @@
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|
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| 1 |
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{
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| 2 |
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|
| 3 |
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|
| 4 |
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| 5 |
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| 6 |
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|
| 7 |
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| 8 |
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|
| 9 |
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|
| 10 |
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|
| 11 |
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|
| 12 |
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|
| 13 |
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|
| 14 |
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|
| 15 |
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|
| 16 |
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|
| 17 |
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|
| 18 |
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|
| 19 |
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}
|
| 20 |
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|
| 21 |
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|
| 22 |
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"embedding_type": "EmbedPATNMol",
|
| 23 |
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"embeddings": [
|
| 24 |
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"mol_path"
|
| 25 |
+
]
|
| 26 |
+
},
|
| 27 |
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"batch_size": 50,
|
| 28 |
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"transfer_learning": false,
|
| 29 |
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|
| 30 |
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|
| 31 |
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|
| 32 |
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|
| 33 |
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"bayesian_network": {
|
| 34 |
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"bayes": false,
|
| 35 |
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"sample_nbr": 3
|
| 36 |
+
},
|
| 37 |
+
"loss": {
|
| 38 |
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"loss_function": "L1Loss",
|
| 39 |
+
"sqrt_intensity": false
|
| 40 |
+
},
|
| 41 |
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"metrics": [
|
| 42 |
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"L1Metric"
|
| 43 |
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],
|
| 44 |
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"valid_metrics": null,
|
| 45 |
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|
| 46 |
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"optimizer": {
|
| 47 |
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"optimizer_function": "Adam",
|
| 48 |
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"lr": 0.0005
|
| 49 |
+
},
|
| 50 |
+
"output_column": "experimental_ri",
|
| 51 |
+
"precision": 32,
|
| 52 |
+
"pin_memory": true,
|
| 53 |
+
"gradient_clip_val": 10.0
|
| 54 |
+
},
|
| 55 |
+
"ms": {
|
| 56 |
+
"dataloader": "MolPropDataset",
|
| 57 |
+
"datamodule": "MasskitDataModule",
|
| 58 |
+
"collate_fn_factory": "patn_collator",
|
| 59 |
+
"columns": [
|
| 60 |
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"id",
|
| 61 |
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"mol",
|
| 62 |
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"experimental_ri",
|
| 63 |
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"shortest_paths"
|
| 64 |
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],
|
| 65 |
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"dataset_columns": [
|
| 66 |
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"id",
|
| 67 |
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"mol",
|
| 68 |
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"experimental_ri",
|
| 69 |
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"set"
|
| 70 |
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],
|
| 71 |
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"normalization": 10000.0,
|
| 72 |
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"clip": 23.0
|
| 73 |
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}
|
| 74 |
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}
|
airi_model_v3_5/model.safetensors
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
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|
|
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|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
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oid sha256:5cf2fb6b2273ec4ee13743fa1f0b73c9364f5eeb16bc9928143fd13e00b4f18a
|
| 3 |
+
size 10384552
|
airi_model_v3_6/config.json
ADDED
|
@@ -0,0 +1,74 @@
|
|
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|
|
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|
|
|
|
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|
|
|
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|
| 1 |
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{
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| 2 |
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"architecture": "PropPredictor",
|
| 3 |
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| 4 |
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| 5 |
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| 6 |
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|
| 7 |
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|
| 8 |
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|
| 9 |
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| 10 |
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|
| 11 |
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|
| 12 |
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|
| 13 |
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|
| 14 |
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|
| 15 |
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|
| 16 |
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|
| 17 |
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|
| 18 |
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|
| 19 |
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|
| 20 |
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|
| 21 |
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|
| 22 |
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|
| 23 |
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|
| 24 |
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"mol_path"
|
| 25 |
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]
|
| 26 |
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|
| 27 |
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|
| 28 |
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|
| 29 |
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|
| 30 |
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|
| 31 |
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|
| 32 |
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|
| 33 |
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|
| 34 |
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|
| 35 |
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|
| 36 |
+
},
|
| 37 |
+
"loss": {
|
| 38 |
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"loss_function": "L1Loss",
|
| 39 |
+
"sqrt_intensity": false
|
| 40 |
+
},
|
| 41 |
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"metrics": [
|
| 42 |
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"L1Metric"
|
| 43 |
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],
|
| 44 |
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|
| 45 |
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|
| 46 |
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"optimizer": {
|
| 47 |
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|
| 48 |
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"lr": 0.0005
|
| 49 |
+
},
|
| 50 |
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"output_column": "experimental_ri",
|
| 51 |
+
"precision": 32,
|
| 52 |
+
"pin_memory": true,
|
| 53 |
+
"gradient_clip_val": 10.0
|
| 54 |
+
},
|
| 55 |
+
"ms": {
|
| 56 |
+
"dataloader": "MolPropDataset",
|
| 57 |
+
"datamodule": "MasskitDataModule",
|
| 58 |
+
"collate_fn_factory": "patn_collator",
|
| 59 |
+
"columns": [
|
| 60 |
+
"id",
|
| 61 |
+
"mol",
|
| 62 |
+
"experimental_ri",
|
| 63 |
+
"shortest_paths"
|
| 64 |
+
],
|
| 65 |
+
"dataset_columns": [
|
| 66 |
+
"id",
|
| 67 |
+
"mol",
|
| 68 |
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"experimental_ri",
|
| 69 |
+
"set"
|
| 70 |
+
],
|
| 71 |
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"normalization": 10000.0,
|
| 72 |
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"clip": 23.0
|
| 73 |
+
}
|
| 74 |
+
}
|
airi_model_v3_6/model.safetensors
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
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| 2 |
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oid sha256:c668cb7d0049746fc594e109e0558d1fdbbf1a825b39fdfe3196bca3b68048c4
|
| 3 |
+
size 10384552
|
airi_model_v3_7/config.json
ADDED
|
@@ -0,0 +1,74 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
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|
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|
|
|
|
| 1 |
+
{
|
| 2 |
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"architecture": "PropPredictor",
|
| 3 |
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"ml": {
|
| 4 |
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"model": {
|
| 5 |
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"PropPredictor": {
|
| 6 |
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|
| 7 |
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|
| 8 |
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|
| 9 |
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|
| 10 |
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|
| 11 |
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|
| 12 |
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|
| 13 |
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|
| 14 |
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"mask_neigh": false,
|
| 15 |
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"max_path_length": 5,
|
| 16 |
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"no_truncate": false,
|
| 17 |
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"p_embed": true,
|
| 18 |
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"ring_embed": true
|
| 19 |
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}
|
| 20 |
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},
|
| 21 |
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"embedding": {
|
| 22 |
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"embedding_type": "EmbedPATNMol",
|
| 23 |
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"embeddings": [
|
| 24 |
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"mol_path"
|
| 25 |
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]
|
| 26 |
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},
|
| 27 |
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"batch_size": 50,
|
| 28 |
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"transfer_learning": false,
|
| 29 |
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"limit_train_batches": 1.0,
|
| 30 |
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"max_epochs": 150,
|
| 31 |
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"shuffle": true,
|
| 32 |
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"sampler": null,
|
| 33 |
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"bayesian_network": {
|
| 34 |
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"bayes": false,
|
| 35 |
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"sample_nbr": 3
|
| 36 |
+
},
|
| 37 |
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"loss": {
|
| 38 |
+
"loss_function": "L1Loss",
|
| 39 |
+
"sqrt_intensity": false
|
| 40 |
+
},
|
| 41 |
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"metrics": [
|
| 42 |
+
"L1Metric"
|
| 43 |
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],
|
| 44 |
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"valid_metrics": null,
|
| 45 |
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"train_metrics": null,
|
| 46 |
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"optimizer": {
|
| 47 |
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"optimizer_function": "Adam",
|
| 48 |
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"lr": 0.0005
|
| 49 |
+
},
|
| 50 |
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"output_column": "experimental_ri",
|
| 51 |
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"precision": 32,
|
| 52 |
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"pin_memory": true,
|
| 53 |
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"gradient_clip_val": 10.0
|
| 54 |
+
},
|
| 55 |
+
"ms": {
|
| 56 |
+
"dataloader": "MolPropDataset",
|
| 57 |
+
"datamodule": "MasskitDataModule",
|
| 58 |
+
"collate_fn_factory": "patn_collator",
|
| 59 |
+
"columns": [
|
| 60 |
+
"id",
|
| 61 |
+
"mol",
|
| 62 |
+
"experimental_ri",
|
| 63 |
+
"shortest_paths"
|
| 64 |
+
],
|
| 65 |
+
"dataset_columns": [
|
| 66 |
+
"id",
|
| 67 |
+
"mol",
|
| 68 |
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"experimental_ri",
|
| 69 |
+
"set"
|
| 70 |
+
],
|
| 71 |
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"normalization": 10000.0,
|
| 72 |
+
"clip": 23.0
|
| 73 |
+
}
|
| 74 |
+
}
|
airi_model_v3_7/model.safetensors
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
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| 2 |
+
oid sha256:03f6ef30dba425f572d8c37430a21f9328be8c03a23f86ffe3f55b19954efd00
|
| 3 |
+
size 10384552
|
airi_model_v3_8/config.json
ADDED
|
@@ -0,0 +1,74 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
| 1 |
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{
|
| 2 |
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"architecture": "PropPredictor",
|
| 3 |
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|
| 4 |
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|
| 5 |
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|
| 6 |
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| 8 |
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| 9 |
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|
| 11 |
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|
| 12 |
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| 13 |
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| 14 |
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| 15 |
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|
| 16 |
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| 17 |
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|
| 18 |
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|
| 19 |
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|
| 20 |
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|
| 21 |
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"embedding": {
|
| 22 |
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"embedding_type": "EmbedPATNMol",
|
| 23 |
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"embeddings": [
|
| 24 |
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"mol_path"
|
| 25 |
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]
|
| 26 |
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|
| 27 |
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|
| 28 |
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|
| 29 |
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|
| 30 |
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|
| 31 |
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|
| 32 |
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|
| 33 |
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|
| 34 |
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|
| 35 |
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|
| 36 |
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},
|
| 37 |
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"loss": {
|
| 38 |
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"loss_function": "L1Loss",
|
| 39 |
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"sqrt_intensity": false
|
| 40 |
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},
|
| 41 |
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"metrics": [
|
| 42 |
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"L1Metric"
|
| 43 |
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],
|
| 44 |
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|
| 45 |
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|
| 46 |
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|
| 47 |
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|
| 48 |
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|
| 49 |
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},
|
| 50 |
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"output_column": "experimental_ri",
|
| 51 |
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"precision": 32,
|
| 52 |
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"pin_memory": true,
|
| 53 |
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"gradient_clip_val": 10.0
|
| 54 |
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|
| 55 |
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"ms": {
|
| 56 |
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"dataloader": "MolPropDataset",
|
| 57 |
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"datamodule": "MasskitDataModule",
|
| 58 |
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"collate_fn_factory": "patn_collator",
|
| 59 |
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"columns": [
|
| 60 |
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"id",
|
| 61 |
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|
| 62 |
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|
| 63 |
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|
| 64 |
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|
| 65 |
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|
| 66 |
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|
| 67 |
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|
| 68 |
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|
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|
| 70 |
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|
| 71 |
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|
| 72 |
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|
| 73 |
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|
| 74 |
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airi_model_v3_8/model.safetensors
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
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version https://git-lfs.github.com/spec/v1
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| 2 |
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oid sha256:e95b23d82aa51fcc3354e3db956e8d0ed6bf886e82f4dd2bb5ef7b4d99c79aa6
|
| 3 |
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size 10384552
|
ensemble.json
ADDED
|
@@ -0,0 +1,45 @@
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|
|
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|
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|
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|
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|
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|
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|
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|
|
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|
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|
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|
| 1 |
+
{
|
| 2 |
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|
| 3 |
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| 4 |
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|
| 5 |
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|
| 6 |
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| 7 |
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| 8 |
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| 9 |
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| 10 |
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|
| 11 |
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| 12 |
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| 14 |
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| 15 |
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| 16 |
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| 17 |
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| 20 |
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| 21 |
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| 26 |
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| 27 |
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| 30 |
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| 31 |
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| 32 |
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| 35 |
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| 40 |
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|
| 42 |
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| 44 |
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]
|
| 45 |
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}
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