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Thinking in reasoning language models (RLMs) has been subject to debate on whether it resolves or amplifies bias. Prior works have shown competing conclusions in both directions. Using a within-model thinking-vs.-non-thinking ablation across QwQ-32B, DeepSeek-R1-Distill-Qwen-32B, and Qwen3-32B on three high-stakes deci...
This work introduces a reaction center-aware negative sampling strategy (RCNS) and a hierarchical embedding approach combining molecule, reaction and hypergraph level features, establishing ChemHGNN as a superior alternative for reaction virtual screening and discovery.
Reaction virtual screening and discovery are fundamental challenges in chemistry and material science, where traditional graph neural networks (GNNs) struggle to model multi-reactant interactions. In this work, we propose ChemHGNN, a hypergraph neural network (HGNN) framework that effectively captures high-order relati...
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