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fixing readme
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davidegraff committed Apr 23, 2021
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Expand Up @@ -186,12 +186,12 @@ the following timings used Intel Xeon 6230 CPUs and Nvidia GeForce RTX 2080 TI G

| action | resources | approximate time |
| --- | --- | --- |
| calculating 2M fingerprints | 8 CPU[^1] | 4m |
| calculating 2M fingerprints | 8 CPU [^1] | 4m |
| calculating 100M fingerprints | 12 CPU | 4h |
| MPN training on 2k molecules | 8 CPU / 1 GPU | 2s / epoch |
| MPN prediction on 2M molecules | 8 CPU / 1 GPU | 15m |
| MPN training on 100k molecules | 12 CPU / 1 GPU[^2] | 30s / epoch |
| MPN prediction on 100M molecules | 4 x (12 CPU / 1 GPU)[^2] | 2h |
| MPN training on 100k molecules | 12 CPU / 1 GPU [^2] | 30s / epoch |
| MPN prediction on 100M molecules | 4 x (12 CPU / 1 GPU) [^2] | 2h |

[^1]: fingerprint code currently only support single process writing to limit total memory footprint. We have found it is I/O limited beyond 8 CPUs
[^2]: used Intel Xeon 6130 CPUs and Nvidia V100 GPUs

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