2 papers
cs.LG2026
FragFlex: Fragment-Based Flexible Molecular Generation for Exploring Vast Chemical Space
Sihyun Park, David Ryan Koes
Drug discovery requires efficient exploration of an astronomically large chemical space. Molecular graph diffusion models offer a promising approach to this task, but many require…
cs.IR2026
Beyond Similarity through Zero-Token Geometric Graphs for Multi-Hop RAG
Zeliang Li, Xiaofen Xing, Kailing Guo +1
Multi-hop retrieval-augmented generation (RAG) requires evidence that remains relevant to a query while introducing enough novelty to bridge semantic gaps. Dense retrieval tends to…