D. E. Shaw Research is releasing DESMILES models and training datasets.
We are providing these models and datasets to the scientific community under the Creative Commons Attribution 4.0 International Public License.
If you have questions or comments about the simulations, please contact us. Follow us on Twitter for updates.
The use of this simulation data in any published work should be acknowledged by including a citation to:
||Paul Maragakis, Hunter Nisonoff, Brian Cole, and David E. Shaw, "A Deep-Learning View of Chemical Space Designed to Facilitate Drug Discovery," Journal of Chemical Information and Modeling, vol. 60, no. 10, 2020, pp. 4487–4496. Text
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