5 accepted papers
A significant portion of disease-relevant proteins remain undruggable due to shallow, flexible, or otherwise ill-defined binding pockets that hinder conventional molecule screening. Fragment-based drug discovery (FBDD) offers a promising alternative, as small, low-complexity fragments can flexibly e…
Protein-ligand binding prediction is central to virtual screening and affinity ranking, two fundamental tasks in drug discovery. While recent retrieval-based methods embed ligands and protein pockets into Euclidean space for similarity-based search, the geometry of Euclidean embeddings often fails t
Virtual screening (VS) is a critical component of modern drug discovery, yet most existing methods—whether physics-based or deep learning-based—are developed around *holo* protein structures with known ligand-bound pockets. Consequently, their performance degrades significantly on *apo* or predicted…
Accurate material retrieval is critical for creating realistic 3D assets. Existing methods rely on datasets that capture shape-invariant and lighting-varied representations of materials, which are scarce and face challenges due to limited diversity and inadequate real-world generalization. Most curr…
In this paper, we introduce a novel approach for autonomous driving trajectory generation by harnessing the complementary strengths of diffusion probabilistic models (a.k.a., diffusion models) and transformers. Our proposed framework, termed the “World-centric Diffusion Transformer” (WcDT), optimize