Publications (5)
BatGPT-Chem: A Foundation Large Model For Retrosynthesis Prediction
Yifei Yang, Runhan Shi, Zuchao Li +4
Retrosynthesis analysis is pivotal yet challenging in drug discovery and organic chemistry. Despite the proliferation of computational tools over the past decade, AI-based systems…
Learning Molecular Chirality via Chiral Determinant Kernels
Runhan Shi, Zhicheng Zhang, Letian Chen +2
Chirality is a fundamental molecular property that governs stereospecific behavior in chemistry and biology. Capturing chirality in machine learning models remains challenging due…
Reaction Prediction via Interaction Modeling of Symmetric Difference Shingle Sets
Runhan Shi, Letian Chen, Gufeng Yu +1
Chemical reaction prediction remains a fundamental challenge in organic chemistry, where existing machine learning models face two critical limitations: sensitivity to input permut…
RTMol: Rethinking Molecule-text Alignment in a Round-trip View
Letian Chen, Runhan Shi, Gufeng Yu +1
Aligning molecular sequence representations (e.g., SMILES notations) with textual descriptions is critical for applications spanning drug discovery, materials design, and automated…
MedRealMM: A Real-World Multimodal Benchmark for Chinese Online Medical Consultation
Runhan Shi, Quan Zhou, Yuqian Xu +14
The paper presents MedRealMM, a large-scale benchmark of real Chinese online medical consultations that includes both text and patient-uploaded images, and evaluates how well large…