4 papers
Virtual-Alloy Physics-Aware Semantic System for extrapolative prediction of perovskite solar cells
Qiwei Han, Chi Zhou
Existing machine-learning models for perovskite solar cells struggle to predict devices made from new materials. Most treat device layers as arbitrary categorical labels and repres…
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…
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…
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…