W Wei, J Rao, B Xue, J Xie, D Xu, X Sun, Y Lu, Y Wang, M Yang, Yuedong Yang. TripKa: Accurate and Scalable Acid-Base Dissociation Property Prediction via Triplet Interaction Networks and Physical Knowledge. J Chem Inf Model 2026.
J Rao, D Liu, X Zhou, Q Yuan, W Wei, W Lu, J Zhang, Y Rong, Yuedong Yang, S Zheng. Accurate protein-protein interactions modeling through physics-informed geometric invariant learning. Communications Biology 2026.
X Sun, W Wei, J Rao, J Xie, Yuedong Yang. De Novo Molecular Generation from Mass Spectra via Many-Body Enhanced Diffusion. AAAI 2026
J Xie, W Wei, C Zhang, J Rao, Yuedong Yang. Informative Subgraph Extraction with Deep Reinforcement Learning for Drug-Drug Interaction Prediction. AAAI 2026 [Oral].
J Rao, D Xu, W Wei, Y Chen, M Yang, Yuedong Yang. Quadruple Attention in Many-body Systems for Accurate Molecular Property Predictions. ICML 2025.