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TorsionNet: AReinforcementLearningApproachto SequentialConformerSearch

Neural Information Processing Systems

Accurate prediction of likely 3D geometries of flexiblemolecules is along standing goal of computational chemistry, with broad implications for drug design, biopolymer research, and QSAR analysis.




Appendix Table of Contents

Neural Information Processing Systems

Our datasets and code are available via the following links: Github: https://github.com/NREL/BuildingsBench As described in Sec. 3 and Sec. 4, Buildings-900K and the BuildingsBench benchmark datasets are B.1 Motivation Q: For what purpose was the dataset created? It specifically addresses a lack of appropriately sized and diverse datasets for pretraining STLF models. We emphasize that the EULP was not originally developed for studying STLF. Rather, it was developed as a general resource to "...help electric utilities, grid operators, manufacturers, Q: Who created the dataset (e.g., which team, research group) and on behalf of which entity Q: Who funded the creation of the dataset?