3 papers indexed
Yiming Qin, Kai Yi, Miruna Cretu, Sjors H. W. Scheres, Pietro Liò, Pascal Frossard
Designing small molecule ligands that bind with high affinity to specific protein pockets is a fundamental goal in drug discovery, as small molecules constitute a major fraction of approved therapeutics. Recent breakthroughs in structure prediction, such as AlphaFold-3 and Boltz-…
Sergio Rozada, Yiming Qin, Manuel Madeira, Pascal Frossard, Alejandro Ribeiro
Diffusion models represent a leading paradigm for graph generation, with notable impact in domains such as molecular design. Yet, scaling these models to large graphs remains an open problem. We approach this question in the dense-graph setting through the lens of graphons, the s…
Haoyu Wang, Yiming Qin, Zhongjie Ba, Ziping Dong, Jishen Zeng, Peng Cheng, et al.
AI-generated images have proliferated rapidly, motivating extensive research. Most existing AI-generated image detectors are developed and evaluated under image-free generation paradigms, such as noise-based or text-guided generation. However, image-conditioned generation has bec…