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Update README.md
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napoles-uach authored Mar 29, 2024
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Expand Up @@ -24,6 +24,49 @@ data resources. This endeavor is crucial for maximizing the efficacy of computat
constrained, ensuring that Bayesian optimization remains a viable and effective tool for advancing research and applications in
deep learning for chemistry and beyond.

Results:
| N | Learning Rate | Loss |
|------|------------------|-----------------|
| 200 | 0.084878 | 0.010064 |
| 400 | 0.059692 | 0.003261 |
| 600 | 0.055656 | 0.003610 |
| 800 | 0.029240 | 0.001820 |
| 1000 | 0.017758 | 0.001970 |
| 1200 | 0.027993 | 0.003351 |
| 1400 | 0.018717 | 0.002034 |
| 1600 | 0.023550 | 0.002136 |
| 1800 | 0.014614 | 0.002025 |
| 2000 | 0.009610 | 0.001134 |

| N | Batch Size | Loss |
|------|--------|------------|
| 200 | 120 | 0.0080974 |
| 400 | 21 | 0.002841 |
| 600 | 27 | 0.002955 |
| 800 | 16 | 0.002613 |
| 1000 | 22 | 0.002506 |
| 1200 | 22 | 0.002462 |
| 1400 | 30 | 0.001593 |
| 1600 | 16 | 0.002007 |
| 1800 | 18 | 0.002203 |
| 2000 | 16 | 0.002041 |

| N | # of Neurons | Loss |
|------|--------|------------|
| 200 | 111 | 0.0084131 |
| 400 | 47 | 0.0043065 |
| 600 | 51 | 0.002910 |
| 800 | 32 | 0.002574 |
| 1000 | 22 | 0.002193 |
| 1200 | 34 | 0.002597 |
| 1400 | 22 | 0.002111 |
| 1600 | - | - |
| 1800 | 48 | 0.001758 |
| 2000 | 59 | 0.001668 |




References:

1. Anatole von Lilienfeld and Kieron Burke. “Retrospective on a decade of machine learning for chemical discovery”. In: Nature Communications 11.1 (Sept. 2020). DOI: 10.1038/s41467- 020- 18556- 9. URL: https:
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