2 papers
cs.CL2025
How to Make Large Language Models Generate 100% Valid Molecules?
Wen Tao, Jing Tang, Alvin Chan +5
Molecule generation is key to drug discovery and materials science, enabling the design of novel compounds with specific properties. Large language models (LLMs) can learn to perfo…
cs.LG2025
AdaptMol: Adaptive Fusion from Sequence String to Topological Structure for Few-shot Drug Discovery
Yifan Dai, Xuanbai Ren, Tengfei Ma +4
Accurate molecular property prediction (MPP) is a critical step in modern drug development. However, the scarcity of experimental validation data poses a significant challenge to A…