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Found 6 papers, 2 papers with code
OpenContrails: Benchmarking Contrail Detection on GOES-16 ABI
Contrails (condensation trails) are line-shaped ice clouds caused by aircraft and are likely the largest contributor of aviation-induced climate change.
Dataset of Random Relaxations for Crystal Structure Search of Li-Si System
We illustrate the usage of the dataset by training graph neural networks to predict structural relaxations from randomly generated structures.
Evaluating Attribution for Graph Neural Networks
Interpretability of machine learning models is critical to scientific understanding, AI safety, as well as debugging.
Machine learning on DNA-encoded libraries: A new paradigm for hit-finding
We demonstrate a new approach applying machine learning to DEL selection data by identifying active molecules from a large commercial collection and a virtual library of easily synthesizable compounds.
Using Attribution to Decode Dataset Bias in Neural Network Models for Chemistry
The dataset bias makes these models unreliable for accurately revealing information about the mechanisms of protein-ligand binding.
Molecular Graph Convolutions: Moving Beyond Fingerprints
Molecular "fingerprints" encoding structural information are the workhorse of cheminformatics and machine learning in drug discovery applications.
Ranked #4 on
Graph Regression
on Lipophilicity
