2a5f867839
Per-torsion predictions use bond endpoints and movable masks with pooled context; document smoke runs and persist latest eval artifacts. Made-with: Cursor
12 lines
866 B
JSON
12 lines
866 B
JSON
{
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"mean_rmsd_100": 2.537496319413185,
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"num_runs": 100,
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"timestamp_utc": "2026-04-16T14:52:02.649041+00:00",
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"command": "train.py --sdf /data/demian_dev/toy/sample.sdf --epochs 320 --batch-size 24 --model-type gcn --hidden 512 --gcn-layers 8 --eval-runs 100 --loss-domain displacement --weight-center 0.8 --weight-omega 2.0 --weight-torsion 3.0 --grad-clip 0.7 --rotation-loss geodesic --gcn-residual --lr 6.8e-4 --omega-max-norm 5.0 --rotation-weight-start 1.0 --rotation-weight-warmup-epochs 120 --tail-risk-weight 0.0 --torsion-head bond_pair --seed 1",
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"notes": "Final test metric from 100 random-initialized rollouts to time=1.",
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"best_train_mse": 6.513882160186768,
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"model_source": "best_train_checkpoint",
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"checkpoint_path": "/data/demian_dev/toy/ai_rfm/artifacts/latest_eval_best_model.pt",
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"stop_reason": "max_epochs",
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"stop_epoch": 319
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} |