2 papers
cs.AI2026
M^4olGen: Multi-Agent, Multi-Stage Molecular Generation under Precise Multi-Property Constraints
Yizhan Li, Florence Cloutier, Sifan Wu +5
Generating molecules that satisfy precise numeric constraints over multiple physicochemical properties is critical and challenging. Although large language models (LLMs) are expres…
cs.LG2025
Generating -Functional Molecules Using STGG+ with Active Learning
Alexia Jolicoeur-Martineau, Yan Zhang, Boris Knyazev +2
Generating novel molecules with out-of-distribution properties is a major challenge in molecular discovery. While supervised learning methods generate high-quality molecules simila…