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cs.LG2026
Amortized Molecular Optimization via Group Relative Policy Optimization
Muhammad bin Javaid, Hasham Hussain, Ashima Khanna-Reiter +7
In structurally constrained molecular optimization, state-of-the-art methods treat every new input structure as a separate instance, restarting an expensive oracle-driven search fr…
cs.LG2024
Distinguished In Uniform: Self Attention Vs. Virtual Nodes
Eran Rosenbluth, Jan Tönshoff, Martin Ritzert +2
Graph Transformers (GTs) such as SAN and GPS are graph processing models that combine Message-Passing GNNs (MPGNNs) with global Self-Attention. They were shown to be universal func…