Forecasting the outcomes of transition-metal-catalyzed reactions is notoriously complex due to the interplay of diverse physical and chemical variables. A persistent computational bottleneck has been effectively merging broad electronic descriptors with the localized, three-dimensional geometry of the reactive site. To bridge this representation gap, we present ChemFusion, a hybrid neural network that fuses conventional electronic features with explicit 3D atomic coordinates. Using a cross-attention mechanism, the model enables global electronic states to dynamically attend to specific spatial constraints within un-pooled molecular point clouds. When benchmarked against a diverse library of cross-couplings, this approach delivers exceptional predictive performance, decisively surpassing traditional single-modality frameworks. Importantly, extracting the attention matrices reveals that the architecture autonomously learns to identify and penalize restrictive steric hindrances. This provides a physically grounded interpretability, demonstrating that spatially aware networks can navigate complex reaction sterics that standard statistical models typically miss.
Molecular property prediction often relies on isolated data modalities, where continuous 3D graph neural networks (GNNs) struggle to efficiently capture long-range topological dependencies and exact macroscopic heuristics. In this work, we introduce a parameter-efficient Tri-Branch Modular Fusion Neural Network that synthesizes three orthogonal modalities: 3D spatial geometry (SchNet), discrete topological grammar (SMILES via ChemBERTa), and explicit macroscopic physicochemical descriptors (Deep&Cross Network). By bypassing standard scalar readouts and employing a shared late-fusion architecture, the framework establishes a mathematically rigorous multimodal latent space that effectively resolves the arithmetic and oversmoothing limitations of local message passing. We evaluate the proposed architecture on the QM9 benchmark, targeting the extensive thermodynamic property of atomization energy at 0 K ($U_0^{\mathrm{atom}}$). Through systematic combinatorial ablation and latent bottleneck optimization ($d_e=64$), the tri-modal framework achieves a validation Mean Absolute Error (MAE) of 0.0207 eV. Operating with fewer than one million parameters, this architecture decisively surpasses the sub-chemical accuracy threshold and yields a substantial 20.6% error reduction over a strictly controlled geometric baseline. Ultimately, our findings demonstrate that integrating orthogonal macroscopic and topological data streams provides a synergistic, $\mathcal{O}(1)$ physical shortcut. This multimodal alignment offers a highly efficient alternative to brute-force parameter scaling, establishing a robust surrogate model for high-throughput virtual screening (HTVS) pipelines.
Qiwei Han, Chi Zhou, Ruobing Wang et al.· 0 citations