4 papers
PhysECD: A Physics-Constrained E(3)-Equivariant Framework for Electronic Circular Dichroism Spectrum Prediction
Yi Jiang, Letian Chen, Runhan Shi +3
The electronic circular dichroism (ECD) spectrum is a primary experimental probe for assigning the absolute configuration of chiral molecules, yet interpreting a measured spectrum…
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…