1 code implementation • 5 Apr 2024 • Afnan Sultan, Jochen Sieg, Miriam Mathea, Andrea Volkamer
Molecular Property Prediction (MPP) is vital for drug discovery, crop protection, and environmental science.
4 code implementations • 2 Apr 2019 • Kevin Yang, Kyle Swanson, Wengong Jin, Connor Coley, Philipp Eiden, Hua Gao, Angel Guzman-Perez, Timothy Hopper, Brian Kelley, Miriam Mathea, Andrew Palmer, Volker Settels, Tommi Jaakkola, Klavs Jensen, Regina Barzilay
In addition, we introduce a graph convolutional model that consistently matches or outperforms models using fixed molecular descriptors as well as previous graph neural architectures on both public and proprietary datasets.
Ranked #3 on Molecular Property Prediction on QM9