4 papers
GOLD: Geometric Optimized Latent Diffusion for Structure-Aware RNA Inverse Folding
Qi Si, Xuyang Liu, Penglei Wang +6
Designing RNA sequences that fold into specific 3D structures is a fundamental challenge in therapeutics. Current RNA inverse folding methods typically condition on 3D backbone coo…
FLAG: Foundation model representation with Latent diffusion Alignment via Graph for spatial gene expression prediction
Qi Si, Penglei Wang, Yushuai Wu +5
Predicting spatial gene expression from routine H\&E enables large-scale molecular profiling, yet current models treat this as isolated pointwise tasks, thereby overlooking essenti…
Structure-based RNA Design by Step-wise Optimization of Latent Diffusion Model
Qi Si, Xuyang Liu, Penglei Wang +3
RNA inverse folding, designing sequences to form specific 3D structures, is critical for therapeutics, gene regulation, and synthetic biology. Current methods, focused on sequence…
Learning Continuous Solvent Effects from Transient Flow Data: A Graph Neural Network Benchmark on Catechol Rearrangement
Hongsheng Xing, Qiuxin Si
Predicting reaction outcomes across continuous solvent composition ranges remains a critical challenge in organic synthesis and process chemistry. Traditional machine learning appr…