Upload mechflow/tl_t1x_to_electrolytes_reactivity.json with huggingface_hub
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mechflow/tl_t1x_to_electrolytes_reactivity.json
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{
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"args": {
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"run": "tl_t1x_to_electrolytes_reactivity",
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"init": "checkpoints/distflow_k1_s005_rbf/best.pt",
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"sources": "electrolytes_reactivity",
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"t1x_labels": "omol25",
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"t1x_frac": 0.25,
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"epochs": 300,
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"steps_per_epoch": 1000,
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"pair_budget": 60000,
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"max_bs": 32,
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"lr": 0.0005,
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"sigma": 0.05,
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"hidden": 128,
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"pair": 64,
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"layers": 6,
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"cutoff": 12.0,
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"p_single": 0.3,
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"p_center": 0.8,
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"steps": 20,
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"n_val": 100,
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"n_test": 300,
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"restarts": 10,
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"patience": 8,
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"stop_tolerance": 40,
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"workers": 6,
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"max_steps": 0
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},
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"best": 0.0941,
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"best_epoch": 184,
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"results": {
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"test": {
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"electrolytes_reactivity|double": {
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"n": 300,
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"ts_rmsd_median": 0.0986,
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"ts_rmsd_mean": 0.1384,
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"dmae_median": 0.0465
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},
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"electrolytes_reactivity|single": {
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"n": 300,
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"ts_rmsd_median": 0.2076,
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"ts_rmsd_mean": 0.286,
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"dmae_median": 0.0883
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}
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}
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}
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}
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