checkpoints/md17/README.md

MD17 Best Checkpoints

• Repository: datasets/bi0s/temp
• Generated on: 2026-04-13 (Asia/Singapore)
• Metric: test_f_MAE (lower is better)
• Global best: aspirin at 0.014071473852 (epoch 1399)
• Mean of per-molecule best scores: 0.020653793216

molecule	best_test_f_MAE	epoch	step	checkpoint	metrics_source
aspirin	0.014071473852	1399	1749999	best_epoch=1399.ckpt	all_checkpoints/ft_md17_md17_aspirin/lightning_logs/version_1/metrics.csv
naphthalene	0.017733795568	1399	1749999	best_epoch=1399.ckpt	all_checkpoints/ft_md17_md17_naphthalene/lightning_logs/version_0/metrics.csv
ethanol	0.021355686709	1399	1749999	best_epoch=1399.ckpt	all_checkpoints/ft_md17_md17_ethanol/lightning_logs/version_0/metrics.csv
toluene	0.022374259308	899	1124999	best_epoch=899.ckpt	all_checkpoints/ft_md17_md17_toluene/lightning_logs/version_0/metrics.csv
uracil	0.027733750641	599	749999	best_epoch=599.ckpt	all_checkpoints/ft_md17_md17_uracil/lightning_logs/version_0/metrics.csv