Evidential Deep Learning for Guided Molecular Property Prediction and Discovery
While neural networks achieve state-of-the-art performance for many molecular modeling and structure-property prediction tasks, these models can struggle with generalization to out-of-domain examples, exhibit poor sample efficiency, and produce uncalibrated predictions. In this paper, we leverage ad...
| Main Authors: | , , , , , |
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| Other Authors: | |
| Format: | Article |
| Language: | English |
| Published: |
American Chemical Society (ACS)
2022
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| Online Access: | https://hdl.handle.net/1721.1/142794 |