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Do Higher-Order Models Win for Higher-Order Reasons? Rethinking Performance Gains in Hypergraph Learning
Fanchen Bu, Fan Li, Geon Lee +4
Higher-order models (e.g., hypergraph neural networks) often outperform lower-order baselines on hypergraph learning benchmarks, and their advantages are commonly attributed to the…
Sort & Slice: A Simple and Superior Alternative to Hash-Based Folding for Extended-Connectivity Fingerprints
Markus Dablander, Thierry Hanser, Renaud Lambiotte +1
Extended-connectivity fingerprints (ECFPs) are a ubiquitous tool in current cheminformatics and molecular machine learning, and one of the most prevalent molecular feature extracti…
Exploring QSAR Models for Activity-Cliff Prediction
Markus Dablander, Thierry Hanser, Renaud Lambiotte +1
Pairs of similar compounds that only differ by a small structural modification but exhibit a large difference in their binding affinity for a given target are known as activity cli…