Table 3 Results of the Buchwald-Hartwig dataset under ligand-based out-of-sample conditions
From: Prediction of chemical reaction yields with large-scale multi-view pre-training
Split type | Measure | YieldBERT | YieldBERT-DA | UA-GNN | ReaMVP |
|---|---|---|---|---|---|
Test 1 | MAE | \(7.351\pm 0.099\) | \(\mathbf {7.015\pm 0.758}\) | \(8.082\pm 0.827\) | \(7.276\pm 0.124\) |
| Â | RMSE | \(11.441\pm 0.342\) | \(11.761\pm 1.398\) | \(13.746\pm 1.175\) | \(\mathbf {10.768\pm 0.136}\) |
| Â | R\(^2\) | \(0.824\pm 0.010\) | \(0.811\pm 0.047\) | \(0.744\pm 0.042\) | \(\mathbf {0.844\pm 0.004}\) |
Test 2 | MAE | \(7.266\pm 0.724\) | \(6.588\pm 0.328\) | \(6.300\pm 0.647\) | \(\mathbf {6.078\pm 0.149}\) |
| Â | RMSE | \(11.144\pm 1.267\) | \(9.886\pm 0.741\) | \(9.476\pm 1.027\) | \(\mathbf {8.722\pm 0.179}\) |
| Â | R\(^2\) | \(0.829\pm 0.037\) | \(0.866\pm 0.020\) | \(0.876\pm 0.026\) | \(\mathbf {0.896\pm 0.004}\) |
Test 3 | MAE | \(9.129\pm 0.745\) | \(11.052\pm 0.950\) | \(8.986\pm 0.314\) | \(\mathbf {8.969\pm 0.491}\) |
| Â | RMSE | \(14.276\pm 0.820\) | \(18.041\pm 1.395\) | \(14.939\pm 0.622\) | \(\mathbf {12.791\pm 0.769}\) |
| Â | R\(^2\) | \(0.741\pm 0.030\) | \(0.585\pm 0.067\) | \(0.717\pm 0.024\) | \(\mathbf {0.792\pm 0.025}\) |
Test 4 | MAE | \(13.671\pm 1.067\) | \(18.422\pm 0.620\) | \(13.190\pm 0.754\) | \(\mathbf {10.605\pm 0.656}\) |
| Â | RMSE | \(19.679\pm 1.397\) | \(24.279\pm 0.494\) | \(18.774\pm 0.566\) | \(\mathbf {14.618\pm 0.932}\) |
| Â | R\(^2\) | \(0.444\pm 0.077\) | \(0.157\pm 0.034\) | \(0.496\pm 0.031\) | \(\mathbf {0.693\pm 0.038}\) |
Plate 1 | MAE | \(10.036\pm 0.300\) | \(\mathbf {8.880\pm 0.552}\) | \(10.981\pm 0.624\) | \(9.576\pm 0.299\) |
| Â | RMSE | \(14.832\pm 0.367\) | \(\mathbf {13.697\pm 0.432}\) | \(15.467\pm 1.045\) | \(13.808\pm 0.372\) |
| Â | R\(^2\) | \(0.752\pm 0.012\) | \(\mathbf {0.789\pm 0.013}\) | \(0.730\pm 0.037\) | \(0.785\pm 0.011\) |
Plate 2 | MAE | \(16.822\pm 1.988\) | \(\mathbf {14.449\pm 0.375}\) | \(15.547\pm 1.004\) | \(14.651\pm 1.777\) |
| Â | RMSE | \(21.711\pm 2.283\) | \(19.682\pm 0.342\) | \(21.479\pm 1.617\) | \(\mathbf {19.356\pm 2.003}\) |
| Â | R\(^2\) | \(0.181\pm 0.171\) | \(0.334\pm 0.023\) | \(0.202\pm 0.121\) | \(\mathbf {0.349\pm 0.129}\) |
Plate 3 | MAE | \(9.932\pm 0.287\) | \(10.796\pm 1.016\) | \(\mathbf {8.163\pm 0.570}\) | \(8.855\pm 0.537\) |
| Â | RMSE | \(13.714\pm 0.341\) | \(14.788\pm 1.287\) | \(\mathbf {11.901\pm 0.635}\) | \(12.139\pm 0.479\) |
| Â | R\(^2\) | \(0.718\pm 0.014\) | \(0.669\pm 0.056\) | \(\mathbf {0.787\pm 0.023}\) | \(0.779\pm 0.017\) |
Plate 2 new | MAE | \(12.629\pm 1.259\) | \(11.521\pm 0.495\) | \(12.546\pm 1.071\) | \(\mathbf {10.322\pm 0.556}\) |
| Â | RMSE | \(17.509\pm 1.917\) | \(16.540\pm 0.271\) | \(18.568\pm 1.387\) | \(\mathbf {13.987\pm 0.583}\) |
| Â | R\(^2\) | \(0.508\pm 0.106\) | \(0.566\pm 0.014\) | \(0.451\pm 0.083\) | \(\mathbf {0.689\pm 0.026}\) |