Table 2 MAE and MEDAE results for LightGBM and weighted CatBoost regressors with small overall weights for non-retained molecules (0, 1/80 and 1/40)
From: Probabilistic metabolite annotation using retention time prediction and meta-learned projections
LGB | CB 0 | CB 1/80 | CB 1/40 | ||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Features | Metric | desc | fgp | desc+fgp | desc | fgp | desc+fgp | desc | fgp | desc+fgp | desc | fgp | desc+fgp |
All | MAE (s) | \(55.88\pm 1.03\) | \(58.51\pm 0.42\) | \(53.04\pm 1.01\) | \(58.33\pm 0.52\) | \(59.05\pm 0.54\) | \(55.62\pm 0.44\) | \(54.76\pm 0.62\) | \(55.64\pm 0.44\) | \(52.16\pm 0.59\) | \(54.99\pm 0.70\) | \(55.83\pm 0.49\) | \(52.42\pm 0.67\) |
MEDAE (s) | \(32.92\pm 0.86\) | \(35.61\pm 0.77\) | \(30.60\pm 0.86\) | \(32.24\pm 0.27\) | \(32.95\pm 0.25\) | \(29.99\pm 0.20\) | \(32.34\pm 0.38\) | \(33.21\pm 0.43\) | \(30.04\pm 0.32\) | \(32.39\pm 0.10\) | \(33.42\pm 0.30\) | \(30.25\pm 0.38\) | |
Non-retained | MAE (s) | \(220.95\pm 3.37\) | \(221.34\pm 4.12\) | \(219.66\pm 2.68\) | \(487.59\pm 8.34\) | \(486.92\pm 9.00\) | \(484.03\pm 8.39\) | \(238.73\pm 5.13\) | \(241.84\pm 5.38\) | \(237.98\pm 5.68\) | \(215.67\pm 3.25\) | \(217.78\pm 2.70\) | \(214.64\pm 2.69\) |
MEDAE (s) | \(180.65\pm 15.02\) | \(179.68\pm 38.10\) | \(178.74\pm 24.13\) | \(481.10\pm 7.02\) | \(479.32\pm 8.16\) | \(476.80\pm 8.67\) | \(242.39\pm 16.82\) | \(242.41\pm 24.63\) | \(237.62\pm 17.12\) | \(163.75\pm 14.74\) | \(156.45\pm 28.25\) | \(160.99\pm 17.41\) | |
Retained | MAE (s) | \(51.53\pm 1.11\) | \(54.22\pm 0.44\) | \(48.64\pm 1.10\) | \(47.00\pm 0.32\) | \(47.76\pm 0.26\) | \(44.31\pm 0.26\) | \(49.90\pm 0.67\) | \(50.72\pm 0.55\) | \(47.26\pm 0.65\) | \(50.75\pm 0.78\) | \(51.55\pm 0.62\) | \(48.14\pm 0.76\) |
MEDAE (s) | \(32.70\pm 0.88\) | \(35.31\pm 0.81\) | \(30.36\pm 0.90\) | \(31.13\pm 0.17\) | \(31.92\pm 0.30\) | \(28.95\pm 0.16\) | \(31.92\pm 0.28\) | \(32.75\pm 0.44\) | \(29.62\pm 0.30\) | \(32.06\pm 0.08\) | \(33.02\pm 0.27\) | \(29.90\pm 0.32\) | |