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isayev / ANI1_dataset

A data set of 20 million calculated off-equilibrium conformations for organic molecules
MIT License
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GDB 10 dataset #3

Closed proteneer closed 6 years ago

proteneer commented 7 years ago

Is it possible for you guys to provide the gdb-10 dataset for our validation work?

proteneer commented 7 years ago

Namely, the gdb10 dataset used for the following plot:

Figure 3: Log-log plots of the training, validation, testing, and a random GDB-10 (molecules with 10 heavy atoms from the GDB-11 database) extensibility testing set total energy errors vs. increasing number of data points in the training set. The sets of points converge to the final ANI-1 potential presented in this paper, trained on the full ANI-1 data set.

Jussmith01 commented 6 years ago

I added it to the repo. Look in the benchmark directory.