3 papers
cs.LG2026
Generic Vision and Cross-Attention for Reaction Yield Prediction
Qiwei Han, Chi Zhou
Traditional reaction yield prediction is constrained by 1D quantum descriptors that lack explicit spatial information. To address this gap, a dual-modal Vision Cross-Attention arch…
cs.LG2026
ChemFusion: A Multimodal Cross-Attention Network for Reaction Yield Prediction
Qiwei Han, Chi Zhou
Forecasting the outcomes of transition-metal-catalyzed reactions is notoriously complex due to the interplay of diverse physical and chemical variables. A persistent computational…
cs.LG2026
Multimodal Molecular Representation Learning with Graph Neural Networks, Deep & Cross Networks, and SMILES Embeddings
Qiwei Han, Chi Zhou, Ruobing Wang +1
Molecular property prediction often relies on isolated data modalities, where continuous 3D graph neural networks (GNNs) struggle to efficiently capture long-range topological depe…